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

C74H44N10 — CID 162500621

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

9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile (PubChem CID 162500621) has the molecular formula C74H44N10 and a molecular weight of 1073.24 g/mol. Its IUPAC name is 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
• PubChem CID: 162500621
• Molecular Formula: C74H44N10
• Molecular Weight: 1073.24 g/mol
• Exact Mass: 1072.38
• IUPAC Name: 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
• SMILES: [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2cccc(-c3ccc(-n4c5ccccc5c5cc(C#N)ccc54)cc3-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
• InChI: InChI=1S/C74H44N10/c1-76-54-34-40-68-62(43-54)60-30-15-17-32-66(60)84(68)56-36-38-58(64(45-56)74-81-71(50-23-10-4-11-24-50)78-72(82-74)51-25-12-5-13-26-51)53-28-18-27-52(42-53)57-37-35-55(83-65-31-16-14-29-59(65)61-41-47(46-75)33-39-67(61)83)44-63(57)73-79-69(48-19-6-2-7-20-48)77-70(80-73)49-21-8-3-9-22-49/h2-45H
• InChIKey: WVYCVONQRDZKMQ-UHFFFAOYSA-N
• XLogP: 18.01
• TPSA: 115.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1073.24
LogP ≤ 5	18.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile (CID 162500621) is 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile.

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

The canonical SMILES for 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile is [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2cccc(-c3ccc(-n4c5ccccc5c5cc(C#N)ccc54)cc3-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.

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

The InChIKey is WVYCVONQRDZKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H44N10/c1-76-54-34-40-68-62(43-54)60-30-15-17-32-66(60)84(68)56-36-38-58(64(45-56)74-81-71(50-23-10-4-11-24-50)78-72(82-74)51-25-12-5-13-26-51)53-28-18-27-52(42-53)57-37-35-55(83-65-31-16-14-29-59(65)61-41-47(46-75)33-39-67(61)83)44-63(57)73-79-69(48-19-6-2-7-20-48)77-70(80-73)49-21-8-3-9-22-49/h2-45H.

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

9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile has a molecular weight of 1073.24 g/mol, XLogP of 18.01, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 162500621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).