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

C48H27N7 — CID 140871965

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

3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-isocyanophenyl]-6-(3-isocyanophenyl)carbazol-3-yl]benzonitrile (PubChem CID 140871965) has the molecular formula C48H27N7 and a molecular weight of 701.79 g/mol. Its IUPAC name is 3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-isocyanophenyl]-6-(3-isocyanophenyl)carbazol-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-isocyanophenyl]-6-(3-isocyanophenyl)carbazol-3-yl]benzonitrile
• PubChem CID: 140871965
• Molecular Formula: C48H27N7
• Molecular Weight: 701.79 g/mol
• Exact Mass: 701.23
• IUPAC Name: 3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-isocyanophenyl]-6-(3-isocyanophenyl)carbazol-3-yl]benzonitrile
• SMILES: [C-]#[N+]c1cccc(-c2ccc3c(c2)c2cc(-c4cccc(C#N)c4)ccc2n3-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c([N+]#[C-])c2)c1
• InChI: InChI=1S/C48H27N7/c1-50-38-18-10-17-35(26-38)37-20-24-45-42(28-37)41-27-36(34-16-9-11-31(25-34)30-49)19-23-44(41)55(45)39-21-22-40(43(29-39)51-2)48-53-46(32-12-5-3-6-13-32)52-47(54-48)33-14-7-4-8-15-33/h3-29H
• InChIKey: GYHICJQBOZNWKI-UHFFFAOYSA-N
• XLogP: 12.28
• TPSA: 76.11 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.79
LogP ≤ 5	12.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-isocyanophenyl]-6-(3-isocyanophenyl)carbazol-3-yl]benzonitrile (CID 140871965) is 3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-isocyanophenyl]-6-(3-isocyanophenyl)carbazol-3-yl]benzonitrile.

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

The canonical SMILES for 3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-isocyanophenyl]-6-(3-isocyanophenyl)carbazol-3-yl]benzonitrile is [C-]#[N+]c1cccc(-c2ccc3c(c2)c2cc(-c4cccc(C#N)c4)ccc2n3-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c([N+]#[C-])c2)c1.

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

The InChIKey is GYHICJQBOZNWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27N7/c1-50-38-18-10-17-35(26-38)37-20-24-45-42(28-37)41-27-36(34-16-9-11-31(25-34)30-49)19-23-44(41)55(45)39-21-22-40(43(29-39)51-2)48-53-46(32-12-5-3-6-13-32)52-47(54-48)33-14-7-4-8-15-33/h3-29H.

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

3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-isocyanophenyl]-6-(3-isocyanophenyl)carbazol-3-yl]benzonitrile has a molecular weight of 701.79 g/mol, XLogP of 12.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-isocyanophenyl]-6-(3-isocyanophenyl)carbazol-3-yl]benzonitrile is sourced from PubChem (CID 140871965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).