3-carbazol-9-yl-9-[4-(2,6-diisocyanophenyl)-2,6-diphenylphenyl]carbazole

C50H30N4 — CID 140903077

About 3-carbazol-9-yl-9-[4-(2,6-diisocyanophenyl)-2,6-diphenylphenyl]carbazole

3-carbazol-9-yl-9-[4-(2,6-diisocyanophenyl)-2,6-diphenylphenyl]carbazole (PubChem CID 140903077) has the molecular formula C50H30N4 and a molecular weight of 686.82 g/mol. Its IUPAC name is 3-carbazol-9-yl-9-[4-(2,6-diisocyanophenyl)-2,6-diphenylphenyl]carbazole.

Molecular Properties

• Compound Name: 3-carbazol-9-yl-9-[4-(2,6-diisocyanophenyl)-2,6-diphenylphenyl]carbazole
• PubChem CID: 140903077
• Molecular Formula: C50H30N4
• Molecular Weight: 686.82 g/mol
• Exact Mass: 686.25
• IUPAC Name: 3-carbazol-9-yl-9-[4-(2,6-diisocyanophenyl)-2,6-diphenylphenyl]carbazole
• SMILES: [C-]#[N+]c1cccc([N+]#[C-])c1-c1cc(-c2ccccc2)c(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c(-c2ccccc2)c1
• InChI: InChI=1S/C50H30N4/c1-51-43-23-15-24-44(52-2)49(43)35-30-40(33-16-5-3-6-17-33)50(41(31-35)34-18-7-4-8-19-34)54-47-27-14-11-22-39(47)42-32-36(28-29-48(42)54)53-45-25-12-9-20-37(45)38-21-10-13-26-46(38)53/h3-32H
• InChIKey: XWTKWWZIUSUSSN-UHFFFAOYSA-N
• XLogP: 13.98
• TPSA: 18.58 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.82
LogP ≤ 5	13.98
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-carbazol-9-yl-9-[4-(2,6-diisocyanophenyl)-2,6-diphenylphenyl]carbazole?

The IUPAC name of 3-carbazol-9-yl-9-[4-(2,6-diisocyanophenyl)-2,6-diphenylphenyl]carbazole (CID 140903077) is 3-carbazol-9-yl-9-[4-(2,6-diisocyanophenyl)-2,6-diphenylphenyl]carbazole.

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

The canonical SMILES for 3-carbazol-9-yl-9-[4-(2,6-diisocyanophenyl)-2,6-diphenylphenyl]carbazole is [C-]#[N+]c1cccc([N+]#[C-])c1-c1cc(-c2ccccc2)c(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c(-c2ccccc2)c1.

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

The InChIKey is XWTKWWZIUSUSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N4/c1-51-43-23-15-24-44(52-2)49(43)35-30-40(33-16-5-3-6-17-33)50(41(31-35)34-18-7-4-8-19-34)54-47-27-14-11-22-39(47)42-32-36(28-29-48(42)54)53-45-25-12-9-20-37(45)38-21-10-13-26-46(38)53/h3-32H.

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

3-carbazol-9-yl-9-[4-(2,6-diisocyanophenyl)-2,6-diphenylphenyl]carbazole has a molecular weight of 686.82 g/mol, XLogP of 13.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-carbazol-9-yl-9-[4-(2,6-diisocyanophenyl)-2,6-diphenylphenyl]carbazole is sourced from PubChem (CID 140903077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).