9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(3-isocyanocarbazol-9-yl)-6-methylphenyl]phenyl]carbazole-3-carbonitrile

C54H33N7 — CID 159808998

About 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(3-isocyanocarbazol-9-yl)-6-methylphenyl]phenyl]carbazole-3-carbonitrile

9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(3-isocyanocarbazol-9-yl)-6-methylphenyl]phenyl]carbazole-3-carbonitrile (PubChem CID 159808998) has the molecular formula C54H33N7 and a molecular weight of 779.91 g/mol. Its IUPAC name is 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(3-isocyanocarbazol-9-yl)-6-methylphenyl]phenyl]carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(3-isocyanocarbazol-9-yl)-6-methylphenyl]phenyl]carbazole-3-carbonitrile
• PubChem CID: 159808998
• Molecular Formula: C54H33N7
• Molecular Weight: 779.91 g/mol
• Exact Mass: 779.28
• IUPAC Name: 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(3-isocyanocarbazol-9-yl)-6-methylphenyl]phenyl]carbazole-3-carbonitrile
• SMILES: [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1cccc(C)c1-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2cc(C#N)ccc21
• InChI: InChI=1S/C54H33N7/c1-34-14-13-23-50(61-46-22-12-10-20-41(46)43-32-39(56-2)26-29-48(43)61)51(34)44-31-38(54-58-52(36-15-5-3-6-16-36)57-53(59-54)37-17-7-4-8-18-37)25-28-49(44)60-45-21-11-9-19-40(45)42-30-35(33-55)24-27-47(42)60/h3-32H,1H3
• InChIKey: MKKMSCMMATZLFK-UHFFFAOYSA-N
• XLogP: 13.46
• TPSA: 76.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.91
LogP ≤ 5	13.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(3-isocyanocarbazol-9-yl)-6-methylphenyl]phenyl]carbazole-3-carbonitrile?

The IUPAC name of 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(3-isocyanocarbazol-9-yl)-6-methylphenyl]phenyl]carbazole-3-carbonitrile (CID 159808998) is 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(3-isocyanocarbazol-9-yl)-6-methylphenyl]phenyl]carbazole-3-carbonitrile.

What is the SMILES notation for 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(3-isocyanocarbazol-9-yl)-6-methylphenyl]phenyl]carbazole-3-carbonitrile?

The canonical SMILES for 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(3-isocyanocarbazol-9-yl)-6-methylphenyl]phenyl]carbazole-3-carbonitrile is [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1cccc(C)c1-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2cc(C#N)ccc21.

What is the InChIKey of 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(3-isocyanocarbazol-9-yl)-6-methylphenyl]phenyl]carbazole-3-carbonitrile?

The InChIKey is MKKMSCMMATZLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33N7/c1-34-14-13-23-50(61-46-22-12-10-20-41(46)43-32-39(56-2)26-29-48(43)61)51(34)44-31-38(54-58-52(36-15-5-3-6-16-36)57-53(59-54)37-17-7-4-8-18-37)25-28-49(44)60-45-21-11-9-19-40(45)42-30-35(33-55)24-27-47(42)60/h3-32H,1H3.

What are the key properties of 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(3-isocyanocarbazol-9-yl)-6-methylphenyl]phenyl]carbazole-3-carbonitrile?

9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(3-isocyanocarbazol-9-yl)-6-methylphenyl]phenyl]carbazole-3-carbonitrile has a molecular weight of 779.91 g/mol, XLogP of 13.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(3-isocyanocarbazol-9-yl)-6-methylphenyl]phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 159808998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).