3-[9-(4-isocyano-2,6-diphenylphenyl)carbazol-3-yl]-9-phenylcarbazole

C49H31N3 — CID 158455091

About 3-[9-(4-isocyano-2,6-diphenylphenyl)carbazol-3-yl]-9-phenylcarbazole

3-[9-(4-isocyano-2,6-diphenylphenyl)carbazol-3-yl]-9-phenylcarbazole (PubChem CID 158455091) has the molecular formula C49H31N3 and a molecular weight of 661.81 g/mol. Its IUPAC name is 3-[9-(4-isocyano-2,6-diphenylphenyl)carbazol-3-yl]-9-phenylcarbazole.

Molecular Properties

• Compound Name: 3-[9-(4-isocyano-2,6-diphenylphenyl)carbazol-3-yl]-9-phenylcarbazole
• PubChem CID: 158455091
• Molecular Formula: C49H31N3
• Molecular Weight: 661.81 g/mol
• Exact Mass: 661.25
• IUPAC Name: 3-[9-(4-isocyano-2,6-diphenylphenyl)carbazol-3-yl]-9-phenylcarbazole
• SMILES: [C-]#[N+]c1cc(-c2ccccc2)c(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)c(-c2ccccc2)c1
• InChI: InChI=1S/C49H31N3/c1-50-37-31-41(33-15-5-2-6-16-33)49(42(32-37)34-17-7-3-8-18-34)52-46-24-14-12-22-40(46)44-30-36(26-28-48(44)52)35-25-27-47-43(29-35)39-21-11-13-23-45(39)51(47)38-19-9-4-10-20-38/h2-32H
• InChIKey: VRWOARFFDFJBAJ-UHFFFAOYSA-N
• XLogP: 13.43
• TPSA: 14.22 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.81
LogP ≤ 5	13.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[9-(4-isocyano-2,6-diphenylphenyl)carbazol-3-yl]-9-phenylcarbazole?

The IUPAC name of 3-[9-(4-isocyano-2,6-diphenylphenyl)carbazol-3-yl]-9-phenylcarbazole (CID 158455091) is 3-[9-(4-isocyano-2,6-diphenylphenyl)carbazol-3-yl]-9-phenylcarbazole.

What is the SMILES notation for 3-[9-(4-isocyano-2,6-diphenylphenyl)carbazol-3-yl]-9-phenylcarbazole?

The canonical SMILES for 3-[9-(4-isocyano-2,6-diphenylphenyl)carbazol-3-yl]-9-phenylcarbazole is [C-]#[N+]c1cc(-c2ccccc2)c(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)c(-c2ccccc2)c1.

What is the InChIKey of 3-[9-(4-isocyano-2,6-diphenylphenyl)carbazol-3-yl]-9-phenylcarbazole?

The InChIKey is VRWOARFFDFJBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N3/c1-50-37-31-41(33-15-5-2-6-16-33)49(42(32-37)34-17-7-3-8-18-34)52-46-24-14-12-22-40(46)44-30-36(26-28-48(44)52)35-25-27-47-43(29-35)39-21-11-13-23-45(39)51(47)38-19-9-4-10-20-38/h2-32H.

What are the key properties of 3-[9-(4-isocyano-2,6-diphenylphenyl)carbazol-3-yl]-9-phenylcarbazole?

3-[9-(4-isocyano-2,6-diphenylphenyl)carbazol-3-yl]-9-phenylcarbazole has a molecular weight of 661.81 g/mol, XLogP of 13.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-(4-isocyano-2,6-diphenylphenyl)carbazol-3-yl]-9-phenylcarbazole is sourced from PubChem (CID 158455091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).