9,9'-Bis([1,1'-biphenyl]-4-yl)-3,3'-bi-9H-carbazole - ≥98% , CAS No.57102-51-9

CAS: 57102-51-9 Cat. No.: B396022 Molecular Weight: 636.78100 EC Number: 962-427-7

GRADE & PURITY ≥98%

Synonyms

3,3'-Bi-9H-carbazole, 9,9'-bis([1,1'-biphenyl]-4-yl)-; 9,9'-Di(biphenyl-4-yl)-9H,9'H-3,3'-Bicarbazole

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

3, 3'-Bi-9H-carbazole, 9, 9'-bis([1, 1'-biphenyl]-4-yl)-; 9, 9'-Di(biphenyl-4-yl)-9H, 9'H-3, 3'-Bicarbazole

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C2=CC=C(C=C2)N3C4=C(C=C(C=C4)C5=CC6=C(C=C5)N(C7=CC=CC=C76)C8=CC=C(C=C8)C9=CC=CC=C9)C1=CC=CC=C13
• IUPAC Name: 9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
• InChIKey: GVEOOAAZBOGDSN-UHFFFAOYSA-N
• INCHI: 1S/C48H32N2/c1-3-11-33(12-4-1)35-19-25-39(26-20-35)49-45-17-9-7-15-41(45)43-31-37(23-29-47(43)49)38-24-30-48-44(32-38)42-16-8-10-18-46(42)50(48)40-27-21-36(22-28-40)34-13-5-2-6-14-34/h1-32H
• Isomeric SMILES: C1=CC=C(C=C1)C2=CC=C(C=C2)N3C4=C(C=C(C=C4)C5=CC6=C(C=C5)N(C7=CC=CC=C76)C8=CC=C(C=C8)C9=CC=CC=C9)C1=CC=CC=C13
• Molecular Weight: 636.78100
• Reaxy-Rn: 28411617
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=28411617&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Carbazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Carbazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Carbazoles
• Alternative Parents: Biphenyls and derivatives Phenylpyrroles Indoles Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Carbazole - Biphenyl - 1-phenylpyrrole - Indole - Benzenoid - Substituted pyrrole - Monocyclic benzene moiety - Heteroaromatic compound - Pyrrole - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as carbazoles. These are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 636.800 g/mol
• XLogP3: 13.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 5
• Exact Mass: 636.257 Da
• Monoisotopic Mass: 636.257 Da
• Topological Polar Surface Area: 9.900 Ų
• Heavy Atom Count: 50
• Formal Charge: 0
• Complexity: 1000.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1