1,2,3,4,5,6-hexa(4″-carboxybiphenyl)benzene - ≥98% , CAS No.1374404-53-1

CAS: 1374404-53-1 Cat. No.: B299873 Molecular Weight: 1255.3

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C2=CC=C(C=C2)C(=O)O)C3=C(C(=C(C(=C3C4=CC=C(C=C4)C5=CC=C(C=C5)C(=O)O)C6=CC=C(C=C6)C7=CC=C(C=C7)C(=O)O)C8=CC=C(C=C8)C9=CC=C(C=C9)C(=O)O)C1=CC=C(C=C1)C1=CC=C(C=C1)C(=O)O)C1=CC=C(C=C1)C1=CC=C(C=C1)C(=O)O
• IUPAC Name: 4-[4-[2,3,4,5,6-pentakis[4-(4-carboxyphenyl)phenyl]phenyl]phenyl]benzoic acid
• InChIKey: LLLSQRNDRHARFZ-UHFFFAOYSA-N
• INCHI: 1S/C84H54O12/c85-79(86)67-37-13-55(14-38-67)49-1-25-61(26-2-49)73-74(62-27-3-50(4-28-62)56-15-39-68(40-16-56)80(87)88)76(64-31-7-52(8-32-64)58-19-43-70(44-20-58)82(91)92)78(66-35-11-54(12-36-66)60-23-47-72(48-24-60)84(95)96)77(65-33-9-53(10-34-65)59-21-45-71(46-22-59)83(93)94)75(73)63-29-5-51(6-30-63)57-17-41-69(42-18-57)81(89)90/h1-48H,(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)
• Molecular Weight: 1255.3
• Reaxy-Rn: 30544299
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=30544299&ln=

Chemical and Physical Properties

• Molecular Weight: 1255.300 g/mol
• XLogP3: 18.600
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 18
• Exact Mass: 1254.36 Da
• Monoisotopic Mass: 1254.36 Da
• Topological Polar Surface Area: 224.000 Ų
• Heavy Atom Count: 96
• Formal Charge: 0
• Complexity: 2060.000
• 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