9-[4-(2,6-diphenyl-4-pyridinyl)-5-isocyano-2-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-3-(3-methylphenyl)carbazole

C62H42N4 — CID 140846666

About 9-[4-(2,6-diphenyl-4-pyridinyl)-5-isocyano-2-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-3-(3-methylphenyl)carbazole

9-[4-(2,6-diphenyl-4-pyridinyl)-5-isocyano-2-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-3-(3-methylphenyl)carbazole (PubChem CID 140846666) has the molecular formula C62H42N4 and a molecular weight of 843.05 g/mol. Its IUPAC name is 9-[4-(2,6-diphenyl-4-pyridinyl)-5-isocyano-2-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-3-(3-methylphenyl)carbazole.

Molecular Properties

• Compound Name: 9-[4-(2,6-diphenyl-4-pyridinyl)-5-isocyano-2-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-3-(3-methylphenyl)carbazole
• PubChem CID: 140846666
• Molecular Formula: C62H42N4
• Molecular Weight: 843.05 g/mol
• Exact Mass: 842.34
• IUPAC Name: 9-[4-(2,6-diphenyl-4-pyridinyl)-5-isocyano-2-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-3-(3-methylphenyl)carbazole
• SMILES: [C-]#[N+]c1cc(-n2c3ccccc3c3cc(-c4cccc(C)c4)ccc32)c(-n2c3ccccc3c3cc(-c4cccc(C)c4)ccc32)cc1-c1cc(-c2ccccc2)nc(-c2ccccc2)c1
• InChI: InChI=1S/C62H42N4/c1-40-16-14-22-44(32-40)46-28-30-59-52(34-46)49-24-10-12-26-57(49)65(59)61-38-51(48-36-54(42-18-6-4-7-19-42)64-55(37-48)43-20-8-5-9-21-43)56(63-3)39-62(61)66-58-27-13-11-25-50(58)53-35-47(29-31-60(53)66)45-23-15-17-41(2)33-45/h4-39H,1-2H3
• InChIKey: ZLWSASIYZGTRQU-UHFFFAOYSA-N
• XLogP: 16.78
• TPSA: 27.11 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.05
LogP ≤ 5	16.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[4-(2,6-diphenyl-4-pyridinyl)-5-isocyano-2-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-3-(3-methylphenyl)carbazole?

The IUPAC name of 9-[4-(2,6-diphenyl-4-pyridinyl)-5-isocyano-2-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-3-(3-methylphenyl)carbazole (CID 140846666) is 9-[4-(2,6-diphenyl-4-pyridinyl)-5-isocyano-2-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-3-(3-methylphenyl)carbazole.

What is the SMILES notation for 9-[4-(2,6-diphenyl-4-pyridinyl)-5-isocyano-2-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-3-(3-methylphenyl)carbazole?

The canonical SMILES for 9-[4-(2,6-diphenyl-4-pyridinyl)-5-isocyano-2-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-3-(3-methylphenyl)carbazole is [C-]#[N+]c1cc(-n2c3ccccc3c3cc(-c4cccc(C)c4)ccc32)c(-n2c3ccccc3c3cc(-c4cccc(C)c4)ccc32)cc1-c1cc(-c2ccccc2)nc(-c2ccccc2)c1.

What is the InChIKey of 9-[4-(2,6-diphenyl-4-pyridinyl)-5-isocyano-2-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-3-(3-methylphenyl)carbazole?

The InChIKey is ZLWSASIYZGTRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H42N4/c1-40-16-14-22-44(32-40)46-28-30-59-52(34-46)49-24-10-12-26-57(49)65(59)61-38-51(48-36-54(42-18-6-4-7-19-42)64-55(37-48)43-20-8-5-9-21-43)56(63-3)39-62(61)66-58-27-13-11-25-50(58)53-35-47(29-31-60(53)66)45-23-15-17-41(2)33-45/h4-39H,1-2H3.

What are the key properties of 9-[4-(2,6-diphenyl-4-pyridinyl)-5-isocyano-2-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-3-(3-methylphenyl)carbazole?

9-[4-(2,6-diphenyl-4-pyridinyl)-5-isocyano-2-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-3-(3-methylphenyl)carbazole has a molecular weight of 843.05 g/mol, XLogP of 16.78, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(2,6-diphenyl-4-pyridinyl)-5-isocyano-2-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-3-(3-methylphenyl)carbazole is sourced from PubChem (CID 140846666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).