6-methyl-5-(2-methylphenyl)-7-[4-[2-[(2E,4Z,6Z)-octa-2,4,6-trien-2-yl]-6-pyridin-2-yl-4-pyridinyl]phenyl]benzo[c]carbazole

C48H39N3 — CID 153231892

About 6-methyl-5-(2-methylphenyl)-7-[4-[2-[(2E,4Z,6Z)-octa-2,4,6-trien-2-yl]-6-pyridin-2-yl-4-pyridinyl]phenyl]benzo[c]carbazole

6-methyl-5-(2-methylphenyl)-7-[4-[2-[(2E,4Z,6Z)-octa-2,4,6-trien-2-yl]-6-pyridin-2-yl-4-pyridinyl]phenyl]benzo[c]carbazole (PubChem CID 153231892) has the molecular formula C48H39N3 and a molecular weight of 657.86 g/mol. Its IUPAC name is 6-methyl-5-(2-methylphenyl)-7-[4-[2-[(2E,4Z,6Z)-octa-2,4,6-trien-2-yl]-6-pyridin-2-yl-4-pyridinyl]phenyl]benzo[c]carbazole.

Molecular Properties

• Compound Name: 6-methyl-5-(2-methylphenyl)-7-[4-[2-[(2E,4Z,6Z)-octa-2,4,6-trien-2-yl]-6-pyridin-2-yl-4-pyridinyl]phenyl]benzo[c]carbazole
• PubChem CID: 153231892
• Molecular Formula: C48H39N3
• Molecular Weight: 657.86 g/mol
• Exact Mass: 657.31
• IUPAC Name: 6-methyl-5-(2-methylphenyl)-7-[4-[2-[(2E,4Z,6Z)-octa-2,4,6-trien-2-yl]-6-pyridin-2-yl-4-pyridinyl]phenyl]benzo[c]carbazole
• SMILES: C/C=C\C=C/C=C(\C)c1cc(-c2ccc(-n3c4ccccc4c4c5ccccc5c(-c5ccccc5C)c(C)c43)cc2)cc(-c2ccccn2)n1
• InChI: InChI=1S/C48H39N3/c1-5-6-7-8-18-33(3)43-30-36(31-44(50-43)42-23-15-16-29-49-42)35-25-27-37(28-26-35)51-45-24-14-13-22-41(45)47-40-21-12-11-20-39(40)46(34(4)48(47)51)38-19-10-9-17-32(38)2/h5-31H,1-4H3/b6-5-,8-7-,33-18+
• InChIKey: WPSOUDFWJGGXJT-FYAGHVHWSA-N
• XLogP: 12.88
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.86
LogP ≤ 5	12.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-(2-methylphenyl)-7-[4-[2-[(2E,4Z,6Z)-octa-2,4,6-trien-2-yl]-6-pyridin-2-yl-4-pyridinyl]phenyl]benzo[c]carbazole?

The IUPAC name of 6-methyl-5-(2-methylphenyl)-7-[4-[2-[(2E,4Z,6Z)-octa-2,4,6-trien-2-yl]-6-pyridin-2-yl-4-pyridinyl]phenyl]benzo[c]carbazole (CID 153231892) is 6-methyl-5-(2-methylphenyl)-7-[4-[2-[(2E,4Z,6Z)-octa-2,4,6-trien-2-yl]-6-pyridin-2-yl-4-pyridinyl]phenyl]benzo[c]carbazole.

What is the SMILES notation for 6-methyl-5-(2-methylphenyl)-7-[4-[2-[(2E,4Z,6Z)-octa-2,4,6-trien-2-yl]-6-pyridin-2-yl-4-pyridinyl]phenyl]benzo[c]carbazole?

The canonical SMILES for 6-methyl-5-(2-methylphenyl)-7-[4-[2-[(2E,4Z,6Z)-octa-2,4,6-trien-2-yl]-6-pyridin-2-yl-4-pyridinyl]phenyl]benzo[c]carbazole is C/C=C\C=C/C=C(\C)c1cc(-c2ccc(-n3c4ccccc4c4c5ccccc5c(-c5ccccc5C)c(C)c43)cc2)cc(-c2ccccn2)n1.

What is the InChIKey of 6-methyl-5-(2-methylphenyl)-7-[4-[2-[(2E,4Z,6Z)-octa-2,4,6-trien-2-yl]-6-pyridin-2-yl-4-pyridinyl]phenyl]benzo[c]carbazole?

The InChIKey is WPSOUDFWJGGXJT-FYAGHVHWSA-N. The full InChI is InChI=1S/C48H39N3/c1-5-6-7-8-18-33(3)43-30-36(31-44(50-43)42-23-15-16-29-49-42)35-25-27-37(28-26-35)51-45-24-14-13-22-41(45)47-40-21-12-11-20-39(40)46(34(4)48(47)51)38-19-10-9-17-32(38)2/h5-31H,1-4H3/b6-5-,8-7-,33-18+.

What are the key properties of 6-methyl-5-(2-methylphenyl)-7-[4-[2-[(2E,4Z,6Z)-octa-2,4,6-trien-2-yl]-6-pyridin-2-yl-4-pyridinyl]phenyl]benzo[c]carbazole?

6-methyl-5-(2-methylphenyl)-7-[4-[2-[(2E,4Z,6Z)-octa-2,4,6-trien-2-yl]-6-pyridin-2-yl-4-pyridinyl]phenyl]benzo[c]carbazole has a molecular weight of 657.86 g/mol, XLogP of 12.88, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-5-(2-methylphenyl)-7-[4-[2-[(2E,4Z,6Z)-octa-2,4,6-trien-2-yl]-6-pyridin-2-yl-4-pyridinyl]phenyl]benzo[c]carbazole is sourced from PubChem (CID 153231892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).