9,9-Diheptylfluorene-2,7-diboronic acid - ≥98% , CAS No.916336-19-1

CAS: 916336-19-1 Cat. No.: D290776 PubChem CID: 46739032

GRADE & PURITY ≥98%

Synonyms

916336-19-1|9,9-DIHEPTYLFLUORENE-2,7-DIBORONIC ACID|(9,9-Diheptyl-9H-fluorene-2,7-diyl)diboronic acid|(7-borono-9,9-diheptylfluoren-2-yl)boronic acid|SCHEMBL5809203|DTXSID70674671|MFCD09260449|9,9-Di-n-heptylfluorene-2,7-diboronic acid|(9,9-Diheptyl-9H-fl

Storage

Room temperature

Specifications

Synonyms

916336-19-1 | 9, 9-DIHEPTYLFLUORENE-2, 7-DIBORONIC ACID | (9, 9-Diheptyl-9H-fluorene-2, 7-diyl)diboronic acid | (7-borono-9, 9-diheptylfluoren-2-yl)boronic acid | SCHEMBL5809203 | DTXSID70674671 | MFCD09260449 | 9, 9-Di-n-heptylfluorene-2, 7-diboronic acid | (9, 9-Diheptyl-9H-fl

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: B(C1=CC2=C(C=C1)C3=C(C2(CCCCCCC)CCCCCCC)C=C(C=C3)B(O)O)(O)O
• IUPAC Name: (7-borono-9,9-diheptylfluoren-2-yl)boronic acid
• InChIKey: WXRULSQSPSECSD-UHFFFAOYSA-N
• INCHI: 1S/C27H40B2O4/c1-3-5-7-9-11-17-27(18-12-10-8-6-4-2)25-19-21(28(30)31)13-15-23(25)24-16-14-22(29(32)33)20-26(24)27/h13-16,19-20,30-33H,3-12,17-18H2,1-2H3
• Isomeric SMILES: B(C1=CC2=C(C=C1)C3=C(C2(CCCCCCC)CCCCCCC)C=C(C=C3)B(O)O)(O)O
• PubChem CID: 46739032

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Fluorenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Fluorenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorenes
• Alternative Parents: Boronic acids Organic metalloid salts Organometalloid compounds Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Fluorene - Boronic acid - Boronic acid derivative - Organic metalloid salt - Organic oxygen compound - Hydrocarbon derivative - Organic metalloid moeity - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as fluorenes. These are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene.
• 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: 450.200 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 14
• Exact Mass: 450.311 Da
• Monoisotopic Mass: 450.311 Da
• Topological Polar Surface Area: 80.900 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 510.000
• 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

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