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

C66H38N8 — CID 154603045

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

3-[3-(4-cyanophenyl)carbazol-9-yl]-4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(4-isocyanophenyl)carbazol-9-yl]phenyl]benzonitrile (PubChem CID 154603045) has the molecular formula C66H38N8 and a molecular weight of 943.09 g/mol. Its IUPAC name is 3-[3-(4-cyanophenyl)carbazol-9-yl]-4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(4-isocyanophenyl)carbazol-9-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[3-(4-cyanophenyl)carbazol-9-yl]-4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(4-isocyanophenyl)carbazol-9-yl]phenyl]benzonitrile
• PubChem CID: 154603045
• Molecular Formula: C66H38N8
• Molecular Weight: 943.09 g/mol
• Exact Mass: 942.32
• IUPAC Name: 3-[3-(4-cyanophenyl)carbazol-9-yl]-4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(4-isocyanophenyl)carbazol-9-yl]phenyl]benzonitrile
• SMILES: [C-]#[N+]c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2ccc(C#N)cc2-n2c3ccccc3c3cc(-c4ccc(C#N)cc4)ccc32)cc1
• InChI: InChI=1S/C66H38N8/c1-69-51-30-25-45(26-31-51)49-29-35-61-57(38-49)53-17-9-11-19-59(53)74(61)63-39-50(66-71-64(46-12-4-2-5-13-46)70-65(72-66)47-14-6-3-7-15-47)27-33-55(63)54-32-22-43(41-68)36-62(54)73-58-18-10-8-16-52(58)56-37-48(28-34-60(56)73)44-23-20-42(40-67)21-24-44/h2-39H
• InChIKey: GNPCPTCMYLPKTD-UHFFFAOYSA-N
• XLogP: 16.36
• TPSA: 100.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.09
LogP ≤ 5	16.36
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 3-[3-(4-cyanophenyl)carbazol-9-yl]-4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(4-isocyanophenyl)carbazol-9-yl]phenyl]benzonitrile?

The IUPAC name of 3-[3-(4-cyanophenyl)carbazol-9-yl]-4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(4-isocyanophenyl)carbazol-9-yl]phenyl]benzonitrile (CID 154603045) is 3-[3-(4-cyanophenyl)carbazol-9-yl]-4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(4-isocyanophenyl)carbazol-9-yl]phenyl]benzonitrile.

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

The canonical SMILES for 3-[3-(4-cyanophenyl)carbazol-9-yl]-4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(4-isocyanophenyl)carbazol-9-yl]phenyl]benzonitrile is [C-]#[N+]c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2ccc(C#N)cc2-n2c3ccccc3c3cc(-c4ccc(C#N)cc4)ccc32)cc1.

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

The InChIKey is GNPCPTCMYLPKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H38N8/c1-69-51-30-25-45(26-31-51)49-29-35-61-57(38-49)53-17-9-11-19-59(53)74(61)63-39-50(66-71-64(46-12-4-2-5-13-46)70-65(72-66)47-14-6-3-7-15-47)27-33-55(63)54-32-22-43(41-68)36-62(54)73-58-18-10-8-16-52(58)56-37-48(28-34-60(56)73)44-23-20-42(40-67)21-24-44/h2-39H.

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

3-[3-(4-cyanophenyl)carbazol-9-yl]-4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(4-isocyanophenyl)carbazol-9-yl]phenyl]benzonitrile has a molecular weight of 943.09 g/mol, XLogP of 16.36, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-cyanophenyl)carbazol-9-yl]-4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(4-isocyanophenyl)carbazol-9-yl]phenyl]benzonitrile is sourced from PubChem (CID 154603045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).