3-carbazol-9-yl-9-[2-(3-carbazol-9-ylcarbazol-9-yl)-4-isocyano-5-pyridin-4-ylphenyl]carbazole

C60H36N6 — CID 140846577

About 3-carbazol-9-yl-9-[2-(3-carbazol-9-ylcarbazol-9-yl)-4-isocyano-5-pyridin-4-ylphenyl]carbazole

3-carbazol-9-yl-9-[2-(3-carbazol-9-ylcarbazol-9-yl)-4-isocyano-5-pyridin-4-ylphenyl]carbazole (PubChem CID 140846577) has the molecular formula C60H36N6 and a molecular weight of 840.99 g/mol. Its IUPAC name is 3-carbazol-9-yl-9-[2-(3-carbazol-9-ylcarbazol-9-yl)-4-isocyano-5-pyridin-4-ylphenyl]carbazole.

Molecular Properties

• Compound Name: 3-carbazol-9-yl-9-[2-(3-carbazol-9-ylcarbazol-9-yl)-4-isocyano-5-pyridin-4-ylphenyl]carbazole
• PubChem CID: 140846577
• Molecular Formula: C60H36N6
• Molecular Weight: 840.99 g/mol
• Exact Mass: 840.30
• IUPAC Name: 3-carbazol-9-yl-9-[2-(3-carbazol-9-ylcarbazol-9-yl)-4-isocyano-5-pyridin-4-ylphenyl]carbazole
• SMILES: [C-]#[N+]c1cc(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc1-c1ccncc1
• InChI: InChI=1S/C60H36N6/c1-61-50-37-60(66-56-25-13-7-19-46(56)49-35-40(27-29-58(49)66)64-53-22-10-4-16-43(53)44-17-5-11-23-54(44)64)59(36-47(50)38-30-32-62-33-31-38)65-55-24-12-6-18-45(55)48-34-39(26-28-57(48)65)63-51-20-8-2-14-41(51)42-15-3-9-21-52(42)63/h2-37H
• InChIKey: WACROHQTPXLHDU-UHFFFAOYSA-N
• XLogP: 15.69
• TPSA: 36.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.99
LogP ≤ 5	15.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-carbazol-9-yl-9-[2-(3-carbazol-9-ylcarbazol-9-yl)-4-isocyano-5-pyridin-4-ylphenyl]carbazole?

The IUPAC name of 3-carbazol-9-yl-9-[2-(3-carbazol-9-ylcarbazol-9-yl)-4-isocyano-5-pyridin-4-ylphenyl]carbazole (CID 140846577) is 3-carbazol-9-yl-9-[2-(3-carbazol-9-ylcarbazol-9-yl)-4-isocyano-5-pyridin-4-ylphenyl]carbazole.

What is the SMILES notation for 3-carbazol-9-yl-9-[2-(3-carbazol-9-ylcarbazol-9-yl)-4-isocyano-5-pyridin-4-ylphenyl]carbazole?

The canonical SMILES for 3-carbazol-9-yl-9-[2-(3-carbazol-9-ylcarbazol-9-yl)-4-isocyano-5-pyridin-4-ylphenyl]carbazole is [C-]#[N+]c1cc(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc1-c1ccncc1.

What is the InChIKey of 3-carbazol-9-yl-9-[2-(3-carbazol-9-ylcarbazol-9-yl)-4-isocyano-5-pyridin-4-ylphenyl]carbazole?

The InChIKey is WACROHQTPXLHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H36N6/c1-61-50-37-60(66-56-25-13-7-19-46(56)49-35-40(27-29-58(49)66)64-53-22-10-4-16-43(53)44-17-5-11-23-54(44)64)59(36-47(50)38-30-32-62-33-31-38)65-55-24-12-6-18-45(55)48-34-39(26-28-57(48)65)63-51-20-8-2-14-41(51)42-15-3-9-21-52(42)63/h2-37H.

What are the key properties of 3-carbazol-9-yl-9-[2-(3-carbazol-9-ylcarbazol-9-yl)-4-isocyano-5-pyridin-4-ylphenyl]carbazole?

3-carbazol-9-yl-9-[2-(3-carbazol-9-ylcarbazol-9-yl)-4-isocyano-5-pyridin-4-ylphenyl]carbazole has a molecular weight of 840.99 g/mol, XLogP of 15.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-carbazol-9-yl-9-[2-(3-carbazol-9-ylcarbazol-9-yl)-4-isocyano-5-pyridin-4-ylphenyl]carbazole is sourced from PubChem (CID 140846577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).