9-[4-isocyano-5-pyridin-4-yl-2-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-3-(2,4,6-trimethylphenyl)carbazole

C54H42N4 — CID 140846562

About 9-[4-isocyano-5-pyridin-4-yl-2-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-3-(2,4,6-trimethylphenyl)carbazole

9-[4-isocyano-5-pyridin-4-yl-2-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-3-(2,4,6-trimethylphenyl)carbazole (PubChem CID 140846562) has the molecular formula C54H42N4 and a molecular weight of 746.96 g/mol. Its IUPAC name is 9-[4-isocyano-5-pyridin-4-yl-2-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-3-(2,4,6-trimethylphenyl)carbazole.

Molecular Properties

• Compound Name: 9-[4-isocyano-5-pyridin-4-yl-2-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-3-(2,4,6-trimethylphenyl)carbazole
• PubChem CID: 140846562
• Molecular Formula: C54H42N4
• Molecular Weight: 746.96 g/mol
• Exact Mass: 746.34
• IUPAC Name: 9-[4-isocyano-5-pyridin-4-yl-2-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-3-(2,4,6-trimethylphenyl)carbazole
• SMILES: [C-]#[N+]c1cc(-n2c3ccccc3c3cc(-c4c(C)cc(C)cc4C)ccc32)c(-n2c3ccccc3c3cc(-c4c(C)cc(C)cc4C)ccc32)cc1-c1ccncc1
• InChI: InChI=1S/C54H42N4/c1-32-24-34(3)53(35(4)25-32)39-16-18-49-44(28-39)41-12-8-10-14-47(41)57(49)51-30-43(38-20-22-56-23-21-38)46(55-7)31-52(51)58-48-15-11-9-13-42(48)45-29-40(17-19-50(45)58)54-36(5)26-33(2)27-37(54)6/h8-31H,1-6H3
• InChIKey: UMIYMNPOTHOBCG-UHFFFAOYSA-N
• XLogP: 14.68
• TPSA: 27.11 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.96
LogP ≤ 5	14.68
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-isocyano-5-pyridin-4-yl-2-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-3-(2,4,6-trimethylphenyl)carbazole?

The IUPAC name of 9-[4-isocyano-5-pyridin-4-yl-2-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-3-(2,4,6-trimethylphenyl)carbazole (CID 140846562) is 9-[4-isocyano-5-pyridin-4-yl-2-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-3-(2,4,6-trimethylphenyl)carbazole.

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

The canonical SMILES for 9-[4-isocyano-5-pyridin-4-yl-2-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-3-(2,4,6-trimethylphenyl)carbazole is [C-]#[N+]c1cc(-n2c3ccccc3c3cc(-c4c(C)cc(C)cc4C)ccc32)c(-n2c3ccccc3c3cc(-c4c(C)cc(C)cc4C)ccc32)cc1-c1ccncc1.

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

The InChIKey is UMIYMNPOTHOBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H42N4/c1-32-24-34(3)53(35(4)25-32)39-16-18-49-44(28-39)41-12-8-10-14-47(41)57(49)51-30-43(38-20-22-56-23-21-38)46(55-7)31-52(51)58-48-15-11-9-13-42(48)45-29-40(17-19-50(45)58)54-36(5)26-33(2)27-37(54)6/h8-31H,1-6H3.

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

9-[4-isocyano-5-pyridin-4-yl-2-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-3-(2,4,6-trimethylphenyl)carbazole has a molecular weight of 746.96 g/mol, XLogP of 14.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-isocyano-5-pyridin-4-yl-2-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-3-(2,4,6-trimethylphenyl)carbazole is sourced from PubChem (CID 140846562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).