1-methyl-3-[4-[3-[10-naphthalen-2-yl-9-[4-[2-oxo-3-(3-phenylphenyl)benzimidazol-1-yl]phenyl]anthracen-2-yl]-5-pyren-1-ylphenyl]phenyl]benzimidazol-2-one

C85H54N4O2 — CID 130368768

About 1-methyl-3-[4-[3-[10-naphthalen-2-yl-9-[4-[2-oxo-3-(3-phenylphenyl)benzimidazol-1-yl]phenyl]anthracen-2-yl]-5-pyren-1-ylphenyl]phenyl]benzimidazol-2-one

1-methyl-3-[4-[3-[10-naphthalen-2-yl-9-[4-[2-oxo-3-(3-phenylphenyl)benzimidazol-1-yl]phenyl]anthracen-2-yl]-5-pyren-1-ylphenyl]phenyl]benzimidazol-2-one (PubChem CID 130368768) has the molecular formula C85H54N4O2 and a molecular weight of 1163.39 g/mol. Its IUPAC name is 1-methyl-3-[4-[3-[10-naphthalen-2-yl-9-[4-[2-oxo-3-(3-phenylphenyl)benzimidazol-1-yl]phenyl]anthracen-2-yl]-5-pyren-1-ylphenyl]phenyl]benzimidazol-2-one.

Molecular Properties

• Compound Name: 1-methyl-3-[4-[3-[10-naphthalen-2-yl-9-[4-[2-oxo-3-(3-phenylphenyl)benzimidazol-1-yl]phenyl]anthracen-2-yl]-5-pyren-1-ylphenyl]phenyl]benzimidazol-2-one
• PubChem CID: 130368768
• Molecular Formula: C85H54N4O2
• Molecular Weight: 1163.39 g/mol
• Exact Mass: 1162.42
• IUPAC Name: 1-methyl-3-[4-[3-[10-naphthalen-2-yl-9-[4-[2-oxo-3-(3-phenylphenyl)benzimidazol-1-yl]phenyl]anthracen-2-yl]-5-pyren-1-ylphenyl]phenyl]benzimidazol-2-one
• SMILES: Cn1c(=O)n(-c2ccc(-c3cc(-c4ccc5c(-c6ccc7ccccc7c6)c6ccccc6c(-c6ccc(-n7c(=O)n(-c8cccc(-c9ccccc9)c8)c8ccccc87)cc6)c5c4)cc(-c4ccc5ccc6cccc7ccc4c5c67)c3)cc2)c2ccccc21
• InChI: InChI=1S/C85H54N4O2/c1-86-76-25-9-10-26-77(76)87(84(86)90)67-40-33-55(34-41-67)64-48-65(50-66(49-64)70-44-37-59-31-30-56-19-13-20-57-38-45-73(70)83(59)80(56)57)62-39-46-74-75(52-62)81(71-23-7-8-24-72(71)82(74)63-32-29-54-17-5-6-18-60(54)47-63)58-35-42-68(43-36-58)88-78-27-11-12-28-79(78)89(85(88)91)69-22-14-21-61(51-69)53-15-3-2-4-16-53/h2-52H,1H3
• InChIKey: ZMWDXAYKYALQNE-UHFFFAOYSA-N
• XLogP: 20.78
• TPSA: 53.86 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1163.39
LogP ≤ 5	20.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-[3-[10-naphthalen-2-yl-9-[4-[2-oxo-3-(3-phenylphenyl)benzimidazol-1-yl]phenyl]anthracen-2-yl]-5-pyren-1-ylphenyl]phenyl]benzimidazol-2-one?

The IUPAC name of 1-methyl-3-[4-[3-[10-naphthalen-2-yl-9-[4-[2-oxo-3-(3-phenylphenyl)benzimidazol-1-yl]phenyl]anthracen-2-yl]-5-pyren-1-ylphenyl]phenyl]benzimidazol-2-one (CID 130368768) is 1-methyl-3-[4-[3-[10-naphthalen-2-yl-9-[4-[2-oxo-3-(3-phenylphenyl)benzimidazol-1-yl]phenyl]anthracen-2-yl]-5-pyren-1-ylphenyl]phenyl]benzimidazol-2-one.

What is the SMILES notation for 1-methyl-3-[4-[3-[10-naphthalen-2-yl-9-[4-[2-oxo-3-(3-phenylphenyl)benzimidazol-1-yl]phenyl]anthracen-2-yl]-5-pyren-1-ylphenyl]phenyl]benzimidazol-2-one?

The canonical SMILES for 1-methyl-3-[4-[3-[10-naphthalen-2-yl-9-[4-[2-oxo-3-(3-phenylphenyl)benzimidazol-1-yl]phenyl]anthracen-2-yl]-5-pyren-1-ylphenyl]phenyl]benzimidazol-2-one is Cn1c(=O)n(-c2ccc(-c3cc(-c4ccc5c(-c6ccc7ccccc7c6)c6ccccc6c(-c6ccc(-n7c(=O)n(-c8cccc(-c9ccccc9)c8)c8ccccc87)cc6)c5c4)cc(-c4ccc5ccc6cccc7ccc4c5c67)c3)cc2)c2ccccc21.

What is the InChIKey of 1-methyl-3-[4-[3-[10-naphthalen-2-yl-9-[4-[2-oxo-3-(3-phenylphenyl)benzimidazol-1-yl]phenyl]anthracen-2-yl]-5-pyren-1-ylphenyl]phenyl]benzimidazol-2-one?

The InChIKey is ZMWDXAYKYALQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H54N4O2/c1-86-76-25-9-10-26-77(76)87(84(86)90)67-40-33-55(34-41-67)64-48-65(50-66(49-64)70-44-37-59-31-30-56-19-13-20-57-38-45-73(70)83(59)80(56)57)62-39-46-74-75(52-62)81(71-23-7-8-24-72(71)82(74)63-32-29-54-17-5-6-18-60(54)47-63)58-35-42-68(43-36-58)88-78-27-11-12-28-79(78)89(85(88)91)69-22-14-21-61(51-69)53-15-3-2-4-16-53/h2-52H,1H3.

What are the key properties of 1-methyl-3-[4-[3-[10-naphthalen-2-yl-9-[4-[2-oxo-3-(3-phenylphenyl)benzimidazol-1-yl]phenyl]anthracen-2-yl]-5-pyren-1-ylphenyl]phenyl]benzimidazol-2-one?

1-methyl-3-[4-[3-[10-naphthalen-2-yl-9-[4-[2-oxo-3-(3-phenylphenyl)benzimidazol-1-yl]phenyl]anthracen-2-yl]-5-pyren-1-ylphenyl]phenyl]benzimidazol-2-one has a molecular weight of 1163.39 g/mol, XLogP of 20.78, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-3-[4-[3-[10-naphthalen-2-yl-9-[4-[2-oxo-3-(3-phenylphenyl)benzimidazol-1-yl]phenyl]anthracen-2-yl]-5-pyren-1-ylphenyl]phenyl]benzimidazol-2-one is sourced from PubChem (CID 130368768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).