4-[9-[2-[2-[3,6-bis(4-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-methylphenyl]-6-(4-cyanophenyl)carbazol-3-yl]benzonitrile

C80H47N9 — CID 157481674

About 4-[9-[2-[2-[3,6-bis(4-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-methylphenyl]-6-(4-cyanophenyl)carbazol-3-yl]benzonitrile

4-[9-[2-[2-[3,6-bis(4-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-methylphenyl]-6-(4-cyanophenyl)carbazol-3-yl]benzonitrile (PubChem CID 157481674) has the molecular formula C80H47N9 and a molecular weight of 1134.32 g/mol. Its IUPAC name is 4-[9-[2-[2-[3,6-bis(4-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-methylphenyl]-6-(4-cyanophenyl)carbazol-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[9-[2-[2-[3,6-bis(4-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-methylphenyl]-6-(4-cyanophenyl)carbazol-3-yl]benzonitrile
• PubChem CID: 157481674
• Molecular Formula: C80H47N9
• Molecular Weight: 1134.32 g/mol
• Exact Mass: 1133.40
• IUPAC Name: 4-[9-[2-[2-[3,6-bis(4-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-methylphenyl]-6-(4-cyanophenyl)carbazol-3-yl]benzonitrile
• SMILES: [C-]#[N+]c1ccc(-c2ccc3c(c2)c2cc(-c4ccc([N+]#[C-])cc4)ccc2n3-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2ccc(C)cc2-n2c3ccc(-c4ccc(C#N)cc4)cc3c3cc(-c4ccc(C#N)cc4)ccc32)cc1
• InChI: InChI=1S/C80H47N9/c1-50-14-36-66(76(42-50)88-72-38-28-59(53-19-15-51(48-81)16-20-53)43-68(72)69-44-60(29-39-73(69)88)54-21-17-52(49-82)18-22-54)67-37-27-63(80-86-78(57-10-6-4-7-11-57)85-79(87-80)58-12-8-5-9-13-58)47-77(67)89-74-40-30-61(55-23-32-64(83-2)33-24-55)45-70(74)71-46-62(31-41-75(71)89)56-25-34-65(84-3)35-26-56/h4-47H,1H3
• InChIKey: YLBFYPUWZGMMSQ-UHFFFAOYSA-N
• XLogP: 20.56
• TPSA: 104.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1134.32
LogP ≤ 5	20.56
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 4-[9-[2-[2-[3,6-bis(4-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-methylphenyl]-6-(4-cyanophenyl)carbazol-3-yl]benzonitrile?

The IUPAC name of 4-[9-[2-[2-[3,6-bis(4-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-methylphenyl]-6-(4-cyanophenyl)carbazol-3-yl]benzonitrile (CID 157481674) is 4-[9-[2-[2-[3,6-bis(4-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-methylphenyl]-6-(4-cyanophenyl)carbazol-3-yl]benzonitrile.

What is the SMILES notation for 4-[9-[2-[2-[3,6-bis(4-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-methylphenyl]-6-(4-cyanophenyl)carbazol-3-yl]benzonitrile?

The canonical SMILES for 4-[9-[2-[2-[3,6-bis(4-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-methylphenyl]-6-(4-cyanophenyl)carbazol-3-yl]benzonitrile is [C-]#[N+]c1ccc(-c2ccc3c(c2)c2cc(-c4ccc([N+]#[C-])cc4)ccc2n3-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2ccc(C)cc2-n2c3ccc(-c4ccc(C#N)cc4)cc3c3cc(-c4ccc(C#N)cc4)ccc32)cc1.

What is the InChIKey of 4-[9-[2-[2-[3,6-bis(4-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-methylphenyl]-6-(4-cyanophenyl)carbazol-3-yl]benzonitrile?

The InChIKey is YLBFYPUWZGMMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H47N9/c1-50-14-36-66(76(42-50)88-72-38-28-59(53-19-15-51(48-81)16-20-53)43-68(72)69-44-60(29-39-73(69)88)54-21-17-52(49-82)18-22-54)67-37-27-63(80-86-78(57-10-6-4-7-11-57)85-79(87-80)58-12-8-5-9-13-58)47-77(67)89-74-40-30-61(55-23-32-64(83-2)33-24-55)45-70(74)71-46-62(31-41-75(71)89)56-25-34-65(84-3)35-26-56/h4-47H,1H3.

What are the key properties of 4-[9-[2-[2-[3,6-bis(4-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-methylphenyl]-6-(4-cyanophenyl)carbazol-3-yl]benzonitrile?

4-[9-[2-[2-[3,6-bis(4-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-methylphenyl]-6-(4-cyanophenyl)carbazol-3-yl]benzonitrile has a molecular weight of 1134.32 g/mol, XLogP of 20.56, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-[2-[2-[3,6-bis(4-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-methylphenyl]-6-(4-cyanophenyl)carbazol-3-yl]benzonitrile is sourced from PubChem (CID 157481674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).