5-[3-methyl-2-[(1Z)-3-(5-phenylpyrido[3,2-b]indol-8-yl)buta-1,3-dienyl]-1-benzofuran-5-yl]-8-(2-pyridin-2-ylphenyl)pyrido[3,2-b]indole

C52H35N5O — CID 146542263

About 5-[3-methyl-2-[(1Z)-3-(5-phenylpyrido[3,2-b]indol-8-yl)buta-1,3-dienyl]-1-benzofuran-5-yl]-8-(2-pyridin-2-ylphenyl)pyrido[3,2-b]indole

5-[3-methyl-2-[(1Z)-3-(5-phenylpyrido[3,2-b]indol-8-yl)buta-1,3-dienyl]-1-benzofuran-5-yl]-8-(2-pyridin-2-ylphenyl)pyrido[3,2-b]indole (PubChem CID 146542263) has the molecular formula C52H35N5O and a molecular weight of 745.89 g/mol. Its IUPAC name is 5-[3-methyl-2-[(1Z)-3-(5-phenylpyrido[3,2-b]indol-8-yl)buta-1,3-dienyl]-1-benzofuran-5-yl]-8-(2-pyridin-2-ylphenyl)pyrido[3,2-b]indole.

Molecular Properties

• Compound Name: 5-[3-methyl-2-[(1Z)-3-(5-phenylpyrido[3,2-b]indol-8-yl)buta-1,3-dienyl]-1-benzofuran-5-yl]-8-(2-pyridin-2-ylphenyl)pyrido[3,2-b]indole
• PubChem CID: 146542263
• Molecular Formula: C52H35N5O
• Molecular Weight: 745.89 g/mol
• Exact Mass: 745.28
• IUPAC Name: 5-[3-methyl-2-[(1Z)-3-(5-phenylpyrido[3,2-b]indol-8-yl)buta-1,3-dienyl]-1-benzofuran-5-yl]-8-(2-pyridin-2-ylphenyl)pyrido[3,2-b]indole
• SMILES: C=C(/C=C\c1oc2ccc(-n3c4ccc(-c5ccccc5-c5ccccn5)cc4c4ncccc43)cc2c1C)c1ccc2c(c1)c1ncccc1n2-c1ccccc1
• InChI: InChI=1S/C52H35N5O/c1-33(35-20-23-45-42(30-35)51-47(17-10-28-54-51)56(45)37-12-4-3-5-13-37)19-25-49-34(2)41-32-38(22-26-50(41)58-49)57-46-24-21-36(31-43(46)52-48(57)18-11-29-55-52)39-14-6-7-15-40(39)44-16-8-9-27-53-44/h3-32H,1H2,2H3/b25-19-
• InChIKey: GXDWLJPRAMZOCW-PLRJNAJWSA-N
• XLogP: 13.18
• TPSA: 61.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.89
LogP ≤ 5	13.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-methyl-2-[(1Z)-3-(5-phenylpyrido[3,2-b]indol-8-yl)buta-1,3-dienyl]-1-benzofuran-5-yl]-8-(2-pyridin-2-ylphenyl)pyrido[3,2-b]indole?

The IUPAC name of 5-[3-methyl-2-[(1Z)-3-(5-phenylpyrido[3,2-b]indol-8-yl)buta-1,3-dienyl]-1-benzofuran-5-yl]-8-(2-pyridin-2-ylphenyl)pyrido[3,2-b]indole (CID 146542263) is 5-[3-methyl-2-[(1Z)-3-(5-phenylpyrido[3,2-b]indol-8-yl)buta-1,3-dienyl]-1-benzofuran-5-yl]-8-(2-pyridin-2-ylphenyl)pyrido[3,2-b]indole.

What is the SMILES notation for 5-[3-methyl-2-[(1Z)-3-(5-phenylpyrido[3,2-b]indol-8-yl)buta-1,3-dienyl]-1-benzofuran-5-yl]-8-(2-pyridin-2-ylphenyl)pyrido[3,2-b]indole?

The canonical SMILES for 5-[3-methyl-2-[(1Z)-3-(5-phenylpyrido[3,2-b]indol-8-yl)buta-1,3-dienyl]-1-benzofuran-5-yl]-8-(2-pyridin-2-ylphenyl)pyrido[3,2-b]indole is C=C(/C=C\c1oc2ccc(-n3c4ccc(-c5ccccc5-c5ccccn5)cc4c4ncccc43)cc2c1C)c1ccc2c(c1)c1ncccc1n2-c1ccccc1.

What is the InChIKey of 5-[3-methyl-2-[(1Z)-3-(5-phenylpyrido[3,2-b]indol-8-yl)buta-1,3-dienyl]-1-benzofuran-5-yl]-8-(2-pyridin-2-ylphenyl)pyrido[3,2-b]indole?

The InChIKey is GXDWLJPRAMZOCW-PLRJNAJWSA-N. The full InChI is InChI=1S/C52H35N5O/c1-33(35-20-23-45-42(30-35)51-47(17-10-28-54-51)56(45)37-12-4-3-5-13-37)19-25-49-34(2)41-32-38(22-26-50(41)58-49)57-46-24-21-36(31-43(46)52-48(57)18-11-29-55-52)39-14-6-7-15-40(39)44-16-8-9-27-53-44/h3-32H,1H2,2H3/b25-19-.

What are the key properties of 5-[3-methyl-2-[(1Z)-3-(5-phenylpyrido[3,2-b]indol-8-yl)buta-1,3-dienyl]-1-benzofuran-5-yl]-8-(2-pyridin-2-ylphenyl)pyrido[3,2-b]indole?

5-[3-methyl-2-[(1Z)-3-(5-phenylpyrido[3,2-b]indol-8-yl)buta-1,3-dienyl]-1-benzofuran-5-yl]-8-(2-pyridin-2-ylphenyl)pyrido[3,2-b]indole has a molecular weight of 745.89 g/mol, XLogP of 13.18, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-methyl-2-[(1Z)-3-(5-phenylpyrido[3,2-b]indol-8-yl)buta-1,3-dienyl]-1-benzofuran-5-yl]-8-(2-pyridin-2-ylphenyl)pyrido[3,2-b]indole is sourced from PubChem (CID 146542263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).