9-[2,4-di(carbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-3-isocyano-6-(4-methylphenyl)phenyl]-3,6-diphenylcarbazole

C86H55N5 — CID 170670784

About 9-[2,4-di(carbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-3-isocyano-6-(4-methylphenyl)phenyl]-3,6-diphenylcarbazole

9-[2,4-di(carbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-3-isocyano-6-(4-methylphenyl)phenyl]-3,6-diphenylcarbazole (PubChem CID 170670784) has the molecular formula C86H55N5 and a molecular weight of 1158.42 g/mol. Its IUPAC name is 9-[2,4-di(carbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-3-isocyano-6-(4-methylphenyl)phenyl]-3,6-diphenylcarbazole.

Molecular Properties

• Compound Name: 9-[2,4-di(carbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-3-isocyano-6-(4-methylphenyl)phenyl]-3,6-diphenylcarbazole
• PubChem CID: 170670784
• Molecular Formula: C86H55N5
• Molecular Weight: 1158.42 g/mol
• Exact Mass: 1157.45
• IUPAC Name: 9-[2,4-di(carbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-3-isocyano-6-(4-methylphenyl)phenyl]-3,6-diphenylcarbazole
• SMILES: [C-]#[N+]c1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-c2ccc(C)cc2)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c1-n1c2ccccc2c2ccccc21
• InChI: InChI=1S/C86H55N5/c1-55-39-41-60(42-40-55)81-83(88-77-47-43-61(56-23-7-3-8-24-56)51-69(77)70-52-62(44-48-78(70)88)57-25-9-4-10-26-57)85(90-73-35-19-15-31-65(73)66-32-16-20-36-74(66)90)82(87-2)86(91-75-37-21-17-33-67(75)68-34-18-22-38-76(68)91)84(81)89-79-49-45-63(58-27-11-5-12-28-58)53-71(79)72-54-64(46-50-80(72)89)59-29-13-6-14-30-59/h3-54H,1H3
• InChIKey: TUYQTOIFJPJXOU-UHFFFAOYSA-N
• XLogP: 23.27
• TPSA: 24.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1158.42
LogP ≤ 5	23.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[2,4-di(carbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-3-isocyano-6-(4-methylphenyl)phenyl]-3,6-diphenylcarbazole?

The IUPAC name of 9-[2,4-di(carbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-3-isocyano-6-(4-methylphenyl)phenyl]-3,6-diphenylcarbazole (CID 170670784) is 9-[2,4-di(carbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-3-isocyano-6-(4-methylphenyl)phenyl]-3,6-diphenylcarbazole.

What is the SMILES notation for 9-[2,4-di(carbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-3-isocyano-6-(4-methylphenyl)phenyl]-3,6-diphenylcarbazole?

The canonical SMILES for 9-[2,4-di(carbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-3-isocyano-6-(4-methylphenyl)phenyl]-3,6-diphenylcarbazole is [C-]#[N+]c1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-c2ccc(C)cc2)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c1-n1c2ccccc2c2ccccc21.

What is the InChIKey of 9-[2,4-di(carbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-3-isocyano-6-(4-methylphenyl)phenyl]-3,6-diphenylcarbazole?

The InChIKey is TUYQTOIFJPJXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H55N5/c1-55-39-41-60(42-40-55)81-83(88-77-47-43-61(56-23-7-3-8-24-56)51-69(77)70-52-62(44-48-78(70)88)57-25-9-4-10-26-57)85(90-73-35-19-15-31-65(73)66-32-16-20-36-74(66)90)82(87-2)86(91-75-37-21-17-33-67(75)68-34-18-22-38-76(68)91)84(81)89-79-49-45-63(58-27-11-5-12-28-58)53-71(79)72-54-64(46-50-80(72)89)59-29-13-6-14-30-59/h3-54H,1H3.

What are the key properties of 9-[2,4-di(carbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-3-isocyano-6-(4-methylphenyl)phenyl]-3,6-diphenylcarbazole?

9-[2,4-di(carbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-3-isocyano-6-(4-methylphenyl)phenyl]-3,6-diphenylcarbazole has a molecular weight of 1158.42 g/mol, XLogP of 23.27, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2,4-di(carbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-3-isocyano-6-(4-methylphenyl)phenyl]-3,6-diphenylcarbazole is sourced from PubChem (CID 170670784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).