9-[2-(2,7-dimethylcarbazol-9-yl)-4-isocyano-5-pyridin-4-ylphenyl]-2,7-dimethylcarbazole

C40H30N4 — CID 140846679

About 9-[2-(2,7-dimethylcarbazol-9-yl)-4-isocyano-5-pyridin-4-ylphenyl]-2,7-dimethylcarbazole

9-[2-(2,7-dimethylcarbazol-9-yl)-4-isocyano-5-pyridin-4-ylphenyl]-2,7-dimethylcarbazole (PubChem CID 140846679) has the molecular formula C40H30N4 and a molecular weight of 566.71 g/mol. Its IUPAC name is 9-[2-(2,7-dimethylcarbazol-9-yl)-4-isocyano-5-pyridin-4-ylphenyl]-2,7-dimethylcarbazole.

Molecular Properties

• Compound Name: 9-[2-(2,7-dimethylcarbazol-9-yl)-4-isocyano-5-pyridin-4-ylphenyl]-2,7-dimethylcarbazole
• PubChem CID: 140846679
• Molecular Formula: C40H30N4
• Molecular Weight: 566.71 g/mol
• Exact Mass: 566.25
• IUPAC Name: 9-[2-(2,7-dimethylcarbazol-9-yl)-4-isocyano-5-pyridin-4-ylphenyl]-2,7-dimethylcarbazole
• SMILES: [C-]#[N+]c1cc(-n2c3cc(C)ccc3c3ccc(C)cc32)c(-n2c3cc(C)ccc3c3ccc(C)cc32)cc1-c1ccncc1
• InChI: InChI=1S/C40H30N4/c1-24-6-10-29-30-11-7-25(2)19-36(30)43(35(29)18-24)39-22-33(28-14-16-42-17-15-28)34(41-5)23-40(39)44-37-20-26(3)8-12-31(37)32-13-9-27(4)21-38(32)44/h6-23H,1-4H3
• InChIKey: XSCGTWPFOBAZBJ-UHFFFAOYSA-N
• XLogP: 10.73
• TPSA: 27.11 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.71
LogP ≤ 5	10.73
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-[2-(2,7-dimethylcarbazol-9-yl)-4-isocyano-5-pyridin-4-ylphenyl]-2,7-dimethylcarbazole?

The IUPAC name of 9-[2-(2,7-dimethylcarbazol-9-yl)-4-isocyano-5-pyridin-4-ylphenyl]-2,7-dimethylcarbazole (CID 140846679) is 9-[2-(2,7-dimethylcarbazol-9-yl)-4-isocyano-5-pyridin-4-ylphenyl]-2,7-dimethylcarbazole.

What is the SMILES notation for 9-[2-(2,7-dimethylcarbazol-9-yl)-4-isocyano-5-pyridin-4-ylphenyl]-2,7-dimethylcarbazole?

The canonical SMILES for 9-[2-(2,7-dimethylcarbazol-9-yl)-4-isocyano-5-pyridin-4-ylphenyl]-2,7-dimethylcarbazole is [C-]#[N+]c1cc(-n2c3cc(C)ccc3c3ccc(C)cc32)c(-n2c3cc(C)ccc3c3ccc(C)cc32)cc1-c1ccncc1.

What is the InChIKey of 9-[2-(2,7-dimethylcarbazol-9-yl)-4-isocyano-5-pyridin-4-ylphenyl]-2,7-dimethylcarbazole?

The InChIKey is XSCGTWPFOBAZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30N4/c1-24-6-10-29-30-11-7-25(2)19-36(30)43(35(29)18-24)39-22-33(28-14-16-42-17-15-28)34(41-5)23-40(39)44-37-20-26(3)8-12-31(37)32-13-9-27(4)21-38(32)44/h6-23H,1-4H3.

What are the key properties of 9-[2-(2,7-dimethylcarbazol-9-yl)-4-isocyano-5-pyridin-4-ylphenyl]-2,7-dimethylcarbazole?

9-[2-(2,7-dimethylcarbazol-9-yl)-4-isocyano-5-pyridin-4-ylphenyl]-2,7-dimethylcarbazole has a molecular weight of 566.71 g/mol, XLogP of 10.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-(2,7-dimethylcarbazol-9-yl)-4-isocyano-5-pyridin-4-ylphenyl]-2,7-dimethylcarbazole is sourced from PubChem (CID 140846679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).