2-(2,6-dimethyl-4-pyridinyl)-5-[2-methyl-3-[(1Z)-3-(3-methylphenyl)buta-1,3-dienyl]indol-1-yl]-4-[2-(3-methylphenyl)carbazol-9-yl]benzonitrile

C53H42N4 — CID 134301966

About 2-(2,6-dimethyl-4-pyridinyl)-5-[2-methyl-3-[(1Z)-3-(3-methylphenyl)buta-1,3-dienyl]indol-1-yl]-4-[2-(3-methylphenyl)carbazol-9-yl]benzonitrile

2-(2,6-dimethyl-4-pyridinyl)-5-[2-methyl-3-[(1Z)-3-(3-methylphenyl)buta-1,3-dienyl]indol-1-yl]-4-[2-(3-methylphenyl)carbazol-9-yl]benzonitrile (PubChem CID 134301966) has the molecular formula C53H42N4 and a molecular weight of 734.95 g/mol. Its IUPAC name is 2-(2,6-dimethyl-4-pyridinyl)-5-[2-methyl-3-[(1Z)-3-(3-methylphenyl)buta-1,3-dienyl]indol-1-yl]-4-[2-(3-methylphenyl)carbazol-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-(2,6-dimethyl-4-pyridinyl)-5-[2-methyl-3-[(1Z)-3-(3-methylphenyl)buta-1,3-dienyl]indol-1-yl]-4-[2-(3-methylphenyl)carbazol-9-yl]benzonitrile
• PubChem CID: 134301966
• Molecular Formula: C53H42N4
• Molecular Weight: 734.95 g/mol
• Exact Mass: 734.34
• IUPAC Name: 2-(2,6-dimethyl-4-pyridinyl)-5-[2-methyl-3-[(1Z)-3-(3-methylphenyl)buta-1,3-dienyl]indol-1-yl]-4-[2-(3-methylphenyl)carbazol-9-yl]benzonitrile
• SMILES: C=C(/C=C\c1c(C)n(-c2cc(C#N)c(-c3cc(C)nc(C)c3)cc2-n2c3ccccc3c3ccc(-c4cccc(C)c4)cc32)c2ccccc12)c1cccc(C)c1
• InChI: InChI=1S/C53H42N4/c1-33-13-11-15-39(25-33)35(3)21-23-44-38(6)56(49-19-9-7-17-45(44)49)52-30-43(32-54)48(42-27-36(4)55-37(5)28-42)31-53(52)57-50-20-10-8-18-46(50)47-24-22-41(29-51(47)57)40-16-12-14-34(2)26-40/h7-31H,3H2,1-2,4-6H3/b23-21-
• InChIKey: VLGIYSZYNAKZAL-LNVKXUELSA-N
• XLogP: 13.60
• TPSA: 46.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.95
LogP ≤ 5	13.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethyl-4-pyridinyl)-5-[2-methyl-3-[(1Z)-3-(3-methylphenyl)buta-1,3-dienyl]indol-1-yl]-4-[2-(3-methylphenyl)carbazol-9-yl]benzonitrile?

The IUPAC name of 2-(2,6-dimethyl-4-pyridinyl)-5-[2-methyl-3-[(1Z)-3-(3-methylphenyl)buta-1,3-dienyl]indol-1-yl]-4-[2-(3-methylphenyl)carbazol-9-yl]benzonitrile (CID 134301966) is 2-(2,6-dimethyl-4-pyridinyl)-5-[2-methyl-3-[(1Z)-3-(3-methylphenyl)buta-1,3-dienyl]indol-1-yl]-4-[2-(3-methylphenyl)carbazol-9-yl]benzonitrile.

What is the SMILES notation for 2-(2,6-dimethyl-4-pyridinyl)-5-[2-methyl-3-[(1Z)-3-(3-methylphenyl)buta-1,3-dienyl]indol-1-yl]-4-[2-(3-methylphenyl)carbazol-9-yl]benzonitrile?

The canonical SMILES for 2-(2,6-dimethyl-4-pyridinyl)-5-[2-methyl-3-[(1Z)-3-(3-methylphenyl)buta-1,3-dienyl]indol-1-yl]-4-[2-(3-methylphenyl)carbazol-9-yl]benzonitrile is C=C(/C=C\c1c(C)n(-c2cc(C#N)c(-c3cc(C)nc(C)c3)cc2-n2c3ccccc3c3ccc(-c4cccc(C)c4)cc32)c2ccccc12)c1cccc(C)c1.

What is the InChIKey of 2-(2,6-dimethyl-4-pyridinyl)-5-[2-methyl-3-[(1Z)-3-(3-methylphenyl)buta-1,3-dienyl]indol-1-yl]-4-[2-(3-methylphenyl)carbazol-9-yl]benzonitrile?

The InChIKey is VLGIYSZYNAKZAL-LNVKXUELSA-N. The full InChI is InChI=1S/C53H42N4/c1-33-13-11-15-39(25-33)35(3)21-23-44-38(6)56(49-19-9-7-17-45(44)49)52-30-43(32-54)48(42-27-36(4)55-37(5)28-42)31-53(52)57-50-20-10-8-18-46(50)47-24-22-41(29-51(47)57)40-16-12-14-34(2)26-40/h7-31H,3H2,1-2,4-6H3/b23-21-.

What are the key properties of 2-(2,6-dimethyl-4-pyridinyl)-5-[2-methyl-3-[(1Z)-3-(3-methylphenyl)buta-1,3-dienyl]indol-1-yl]-4-[2-(3-methylphenyl)carbazol-9-yl]benzonitrile?

2-(2,6-dimethyl-4-pyridinyl)-5-[2-methyl-3-[(1Z)-3-(3-methylphenyl)buta-1,3-dienyl]indol-1-yl]-4-[2-(3-methylphenyl)carbazol-9-yl]benzonitrile has a molecular weight of 734.95 g/mol, XLogP of 13.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dimethyl-4-pyridinyl)-5-[2-methyl-3-[(1Z)-3-(3-methylphenyl)buta-1,3-dienyl]indol-1-yl]-4-[2-(3-methylphenyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 134301966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).