9-[5-(2,7-diphenylcarbazol-9-yl)-4-(3-isocyanophenyl)-3-pyridinyl]-2,7-diphenylcarbazole

C60H38N4 — CID 153486509

About 9-[5-(2,7-diphenylcarbazol-9-yl)-4-(3-isocyanophenyl)-3-pyridinyl]-2,7-diphenylcarbazole

9-[5-(2,7-diphenylcarbazol-9-yl)-4-(3-isocyanophenyl)-3-pyridinyl]-2,7-diphenylcarbazole (PubChem CID 153486509) has the molecular formula C60H38N4 and a molecular weight of 814.99 g/mol. Its IUPAC name is 9-[5-(2,7-diphenylcarbazol-9-yl)-4-(3-isocyanophenyl)-3-pyridinyl]-2,7-diphenylcarbazole.

Molecular Properties

• Compound Name: 9-[5-(2,7-diphenylcarbazol-9-yl)-4-(3-isocyanophenyl)-3-pyridinyl]-2,7-diphenylcarbazole
• PubChem CID: 153486509
• Molecular Formula: C60H38N4
• Molecular Weight: 814.99 g/mol
• Exact Mass: 814.31
• IUPAC Name: 9-[5-(2,7-diphenylcarbazol-9-yl)-4-(3-isocyanophenyl)-3-pyridinyl]-2,7-diphenylcarbazole
• SMILES: [C-]#[N+]c1cccc(-c2c(-n3c4cc(-c5ccccc5)ccc4c4ccc(-c5ccccc5)cc43)cncc2-n2c3cc(-c4ccccc4)ccc3c3ccc(-c4ccccc4)cc32)c1
• InChI: InChI=1S/C60H38N4/c1-61-49-24-14-23-48(33-49)60-58(63-54-34-44(40-15-6-2-7-16-40)25-29-50(54)51-30-26-45(35-55(51)63)41-17-8-3-9-18-41)38-62-39-59(60)64-56-36-46(42-19-10-4-11-20-42)27-31-52(56)53-32-28-47(37-57(53)64)43-21-12-5-13-22-43/h2-39H
• InChIKey: BKSLTXFOBBXCEN-UHFFFAOYSA-N
• XLogP: 16.16
• TPSA: 27.11 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.99
LogP ≤ 5	16.16
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-[5-(2,7-diphenylcarbazol-9-yl)-4-(3-isocyanophenyl)-3-pyridinyl]-2,7-diphenylcarbazole?

The IUPAC name of 9-[5-(2,7-diphenylcarbazol-9-yl)-4-(3-isocyanophenyl)-3-pyridinyl]-2,7-diphenylcarbazole (CID 153486509) is 9-[5-(2,7-diphenylcarbazol-9-yl)-4-(3-isocyanophenyl)-3-pyridinyl]-2,7-diphenylcarbazole.

What is the SMILES notation for 9-[5-(2,7-diphenylcarbazol-9-yl)-4-(3-isocyanophenyl)-3-pyridinyl]-2,7-diphenylcarbazole?

The canonical SMILES for 9-[5-(2,7-diphenylcarbazol-9-yl)-4-(3-isocyanophenyl)-3-pyridinyl]-2,7-diphenylcarbazole is [C-]#[N+]c1cccc(-c2c(-n3c4cc(-c5ccccc5)ccc4c4ccc(-c5ccccc5)cc43)cncc2-n2c3cc(-c4ccccc4)ccc3c3ccc(-c4ccccc4)cc32)c1.

What is the InChIKey of 9-[5-(2,7-diphenylcarbazol-9-yl)-4-(3-isocyanophenyl)-3-pyridinyl]-2,7-diphenylcarbazole?

The InChIKey is BKSLTXFOBBXCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H38N4/c1-61-49-24-14-23-48(33-49)60-58(63-54-34-44(40-15-6-2-7-16-40)25-29-50(54)51-30-26-45(35-55(51)63)41-17-8-3-9-18-41)38-62-39-59(60)64-56-36-46(42-19-10-4-11-20-42)27-31-52(56)53-32-28-47(37-57(53)64)43-21-12-5-13-22-43/h2-39H.

What are the key properties of 9-[5-(2,7-diphenylcarbazol-9-yl)-4-(3-isocyanophenyl)-3-pyridinyl]-2,7-diphenylcarbazole?

9-[5-(2,7-diphenylcarbazol-9-yl)-4-(3-isocyanophenyl)-3-pyridinyl]-2,7-diphenylcarbazole has a molecular weight of 814.99 g/mol, XLogP of 16.16, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[5-(2,7-diphenylcarbazol-9-yl)-4-(3-isocyanophenyl)-3-pyridinyl]-2,7-diphenylcarbazole is sourced from PubChem (CID 153486509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).