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

C42H23N7 — CID 140871931

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

3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzonitrile (PubChem CID 140871931) has the molecular formula C42H23N7 and a molecular weight of 625.70 g/mol. Its IUPAC name is 3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzonitrile
• PubChem CID: 140871931
• Molecular Formula: C42H23N7
• Molecular Weight: 625.70 g/mol
• Exact Mass: 625.20
• IUPAC Name: 3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1cc(C#N)cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c([N+]#[C-])c2)c1
• InChI: InChI=1S/C42H23N7/c1-44-32-22-27(26-43)21-31(23-32)30-17-20-39-36(24-30)34-15-9-10-16-38(34)49(39)33-18-19-35(37(25-33)45-2)42-47-40(28-11-5-3-6-12-28)46-41(48-42)29-13-7-4-8-14-29/h3-25H
• InChIKey: IPNLOQDJAWZIQP-UHFFFAOYSA-N
• XLogP: 10.61
• TPSA: 76.11 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.70
LogP ≤ 5	10.61
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]carbazol-3-yl]-5-isocyanobenzonitrile?

The IUPAC name of 3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzonitrile (CID 140871931) is 3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzonitrile.

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

The canonical SMILES for 3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzonitrile is [C-]#[N+]c1cc(C#N)cc(-c2ccc3c(c2)c2ccccc2n3-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]carbazol-3-yl]-5-isocyanobenzonitrile?

The InChIKey is IPNLOQDJAWZIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H23N7/c1-44-32-22-27(26-43)21-31(23-32)30-17-20-39-36(24-30)34-15-9-10-16-38(34)49(39)33-18-19-35(37(25-33)45-2)42-47-40(28-11-5-3-6-12-28)46-41(48-42)29-13-7-4-8-14-29/h3-25H.

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

3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzonitrile has a molecular weight of 625.70 g/mol, XLogP of 10.61, 5 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]carbazol-3-yl]-5-isocyanobenzonitrile is sourced from PubChem (CID 140871931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).