3-[4,5-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-methylphenyl]-5-isocyanobenzonitrile

C49H34N10 — CID 159804651

About 3-[4,5-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-methylphenyl]-5-isocyanobenzonitrile

3-[4,5-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-methylphenyl]-5-isocyanobenzonitrile (PubChem CID 159804651) has the molecular formula C49H34N10 and a molecular weight of 762.88 g/mol. Its IUPAC name is 3-[4,5-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-methylphenyl]-5-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 3-[4,5-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-methylphenyl]-5-isocyanobenzonitrile
• PubChem CID: 159804651
• Molecular Formula: C49H34N10
• Molecular Weight: 762.88 g/mol
• Exact Mass: 762.30
• IUPAC Name: 3-[4,5-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-methylphenyl]-5-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1cc(C#N)cc(-c2cc(-n3c4ccccc4c4cc(-c5nc(C)nc(C)n5)ccc43)c(-n3c4ccccc4c4cc(-c5nc(C)nc(C)n5)ccc43)cc2C)c1
• InChI: InChI=1S/C49H34N10/c1-27-19-46(58-42-13-9-7-11-37(42)40-23-33(15-17-44(40)58)48-54-28(2)52-29(3)55-48)47(25-39(27)35-20-32(26-50)21-36(22-35)51-6)59-43-14-10-8-12-38(43)41-24-34(16-18-45(41)59)49-56-30(4)53-31(5)57-49/h7-25H,1-5H3
• InChIKey: WWIGKWMCHHOHOR-UHFFFAOYSA-N
• XLogP: 11.22
• TPSA: 115.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.88
LogP ≤ 5	11.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4,5-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-methylphenyl]-5-isocyanobenzonitrile?

The IUPAC name of 3-[4,5-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-methylphenyl]-5-isocyanobenzonitrile (CID 159804651) is 3-[4,5-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-methylphenyl]-5-isocyanobenzonitrile.

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

The canonical SMILES for 3-[4,5-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-methylphenyl]-5-isocyanobenzonitrile is [C-]#[N+]c1cc(C#N)cc(-c2cc(-n3c4ccccc4c4cc(-c5nc(C)nc(C)n5)ccc43)c(-n3c4ccccc4c4cc(-c5nc(C)nc(C)n5)ccc43)cc2C)c1.

What is the InChIKey of 3-[4,5-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-methylphenyl]-5-isocyanobenzonitrile?

The InChIKey is WWIGKWMCHHOHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34N10/c1-27-19-46(58-42-13-9-7-11-37(42)40-23-33(15-17-44(40)58)48-54-28(2)52-29(3)55-48)47(25-39(27)35-20-32(26-50)21-36(22-35)51-6)59-43-14-10-8-12-38(43)41-24-34(16-18-45(41)59)49-56-30(4)53-31(5)57-49/h7-25H,1-5H3.

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

3-[4,5-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-methylphenyl]-5-isocyanobenzonitrile has a molecular weight of 762.88 g/mol, XLogP of 11.22, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4,5-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-methylphenyl]-5-isocyanobenzonitrile is sourced from PubChem (CID 159804651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).