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

C47H31N5 — CID 164971940

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

3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isocyanophenyl]-9-(2-methylphenyl)-6-phenylcarbazole (PubChem CID 164971940) has the molecular formula C47H31N5 and a molecular weight of 665.80 g/mol. Its IUPAC name is 3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isocyanophenyl]-9-(2-methylphenyl)-6-phenylcarbazole.

Molecular Properties

• Compound Name: 3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isocyanophenyl]-9-(2-methylphenyl)-6-phenylcarbazole
• PubChem CID: 164971940
• Molecular Formula: C47H31N5
• Molecular Weight: 665.80 g/mol
• Exact Mass: 665.26
• IUPAC Name: 3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isocyanophenyl]-9-(2-methylphenyl)-6-phenylcarbazole
• SMILES: [C-]#[N+]c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2ccccc2C)c1
• InChI: InChI=1S/C47H31N5/c1-31-14-12-13-21-42(31)52-43-26-22-35(32-15-6-3-7-16-32)28-40(43)41-29-36(23-27-44(41)52)39-30-37(48-2)24-25-38(39)47-50-45(33-17-8-4-9-18-33)49-46(51-47)34-19-10-5-11-20-34/h3-30H,1H3
• InChIKey: LXNSWIRVOHYEDK-UHFFFAOYSA-N
• XLogP: 12.16
• TPSA: 47.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.80
LogP ≤ 5	12.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isocyanophenyl]-9-(2-methylphenyl)-6-phenylcarbazole (CID 164971940) is 3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isocyanophenyl]-9-(2-methylphenyl)-6-phenylcarbazole.

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

The canonical SMILES for 3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isocyanophenyl]-9-(2-methylphenyl)-6-phenylcarbazole is [C-]#[N+]c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2ccccc2C)c1.

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

The InChIKey is LXNSWIRVOHYEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N5/c1-31-14-12-13-21-42(31)52-43-26-22-35(32-15-6-3-7-16-32)28-40(43)41-29-36(23-27-44(41)52)39-30-37(48-2)24-25-38(39)47-50-45(33-17-8-4-9-18-33)49-46(51-47)34-19-10-5-11-20-34/h3-30H,1H3.

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

3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isocyanophenyl]-9-(2-methylphenyl)-6-phenylcarbazole has a molecular weight of 665.80 g/mol, XLogP of 12.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isocyanophenyl]-9-(2-methylphenyl)-6-phenylcarbazole is sourced from PubChem (CID 164971940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).