9-[4-(4-cyanophenyl)-2-[3-(3,6-diisocyanocarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile

C62H32N10 — CID 153432138

About 9-[4-(4-cyanophenyl)-2-[3-(3,6-diisocyanocarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile

9-[4-(4-cyanophenyl)-2-[3-(3,6-diisocyanocarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile (PubChem CID 153432138) has the molecular formula C62H32N10 and a molecular weight of 917.01 g/mol. Its IUPAC name is 9-[4-(4-cyanophenyl)-2-[3-(3,6-diisocyanocarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-[4-(4-cyanophenyl)-2-[3-(3,6-diisocyanocarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile
• PubChem CID: 153432138
• Molecular Formula: C62H32N10
• Molecular Weight: 917.01 g/mol
• Exact Mass: 916.28
• IUPAC Name: 9-[4-(4-cyanophenyl)-2-[3-(3,6-diisocyanocarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile
• SMILES: [C-]#[N+]c1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc(-c2ccc(C#N)cc2)cc1-c1cccc(-n2c3ccc([N+]#[C-])cc3c3cc([N+]#[C-])ccc32)c1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
• InChI: InChI=1S/C62H32N10/c1-65-44-23-28-55-50(33-44)48-31-39(37-64)19-26-53(48)71(55)54-27-22-43(40-20-17-38(36-63)18-21-40)32-49(54)47-15-10-16-58(72-56-29-24-45(66-2)34-51(56)52-35-46(67-3)25-30-57(52)72)59(47)62-69-60(41-11-6-4-7-12-41)68-61(70-62)42-13-8-5-9-14-42/h4-35H
• InChIKey: NQWKCCPBIKILAJ-UHFFFAOYSA-N
• XLogP: 15.80
• TPSA: 109.19 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.01
LogP ≤ 5	15.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-cyanophenyl)-2-[3-(3,6-diisocyanocarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile?

The IUPAC name of 9-[4-(4-cyanophenyl)-2-[3-(3,6-diisocyanocarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile (CID 153432138) is 9-[4-(4-cyanophenyl)-2-[3-(3,6-diisocyanocarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile.

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

The canonical SMILES for 9-[4-(4-cyanophenyl)-2-[3-(3,6-diisocyanocarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile is [C-]#[N+]c1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc(-c2ccc(C#N)cc2)cc1-c1cccc(-n2c3ccc([N+]#[C-])cc3c3cc([N+]#[C-])ccc32)c1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.

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

The InChIKey is NQWKCCPBIKILAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H32N10/c1-65-44-23-28-55-50(33-44)48-31-39(37-64)19-26-53(48)71(55)54-27-22-43(40-20-17-38(36-63)18-21-40)32-49(54)47-15-10-16-58(72-56-29-24-45(66-2)34-51(56)52-35-46(67-3)25-30-57(52)72)59(47)62-69-60(41-11-6-4-7-12-41)68-61(70-62)42-13-8-5-9-14-42/h4-35H.

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

9-[4-(4-cyanophenyl)-2-[3-(3,6-diisocyanocarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile has a molecular weight of 917.01 g/mol, XLogP of 15.80, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(4-cyanophenyl)-2-[3-(3,6-diisocyanocarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile is sourced from PubChem (CID 153432138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).