2-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]-4-(6-pyrido[2,3-b]indol-9-yl-2-pyridinyl)benzimidazol-2-yl]phenol

C53H43N5O — CID 167388193

About 2-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]-4-(6-pyrido[2,3-b]indol-9-yl-2-pyridinyl)benzimidazol-2-yl]phenol

2-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]-4-(6-pyrido[2,3-b]indol-9-yl-2-pyridinyl)benzimidazol-2-yl]phenol (PubChem CID 167388193) has the molecular formula C53H43N5O and a molecular weight of 765.96 g/mol. Its IUPAC name is 2-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]-4-(6-pyrido[2,3-b]indol-9-yl-2-pyridinyl)benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]-4-(6-pyrido[2,3-b]indol-9-yl-2-pyridinyl)benzimidazol-2-yl]phenol
• PubChem CID: 167388193
• Molecular Formula: C53H43N5O
• Molecular Weight: 765.96 g/mol
• Exact Mass: 765.35
• IUPAC Name: 2-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]-4-(6-pyrido[2,3-b]indol-9-yl-2-pyridinyl)benzimidazol-2-yl]phenol
• SMILES: CC(C)c1cc(-c2ccc(-c3ccccc3)cc2)cc(C(C)C)c1-n1c(-c2ccccc2O)nc2c(-c3cccc(-n4c5ccccc5c5cccnc54)n3)cccc21
• InChI: InChI=1S/C53H43N5O/c1-33(2)43-31-38(37-28-26-36(27-29-37)35-15-6-5-7-16-35)32-44(34(3)4)51(43)58-47-23-12-19-41(50(47)56-53(58)42-18-9-11-24-48(42)59)45-21-13-25-49(55-45)57-46-22-10-8-17-39(46)40-20-14-30-54-52(40)57/h5-34,59H,1-4H3
• InChIKey: KMMCYPOYCMWRGC-UHFFFAOYSA-N
• XLogP: 13.53
• TPSA: 68.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.96
LogP ≤ 5	13.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]-4-(6-pyrido[2,3-b]indol-9-yl-2-pyridinyl)benzimidazol-2-yl]phenol?

The IUPAC name of 2-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]-4-(6-pyrido[2,3-b]indol-9-yl-2-pyridinyl)benzimidazol-2-yl]phenol (CID 167388193) is 2-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]-4-(6-pyrido[2,3-b]indol-9-yl-2-pyridinyl)benzimidazol-2-yl]phenol.

What is the SMILES notation for 2-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]-4-(6-pyrido[2,3-b]indol-9-yl-2-pyridinyl)benzimidazol-2-yl]phenol?

The canonical SMILES for 2-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]-4-(6-pyrido[2,3-b]indol-9-yl-2-pyridinyl)benzimidazol-2-yl]phenol is CC(C)c1cc(-c2ccc(-c3ccccc3)cc2)cc(C(C)C)c1-n1c(-c2ccccc2O)nc2c(-c3cccc(-n4c5ccccc5c5cccnc54)n3)cccc21.

What is the InChIKey of 2-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]-4-(6-pyrido[2,3-b]indol-9-yl-2-pyridinyl)benzimidazol-2-yl]phenol?

The InChIKey is KMMCYPOYCMWRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H43N5O/c1-33(2)43-31-38(37-28-26-36(27-29-37)35-15-6-5-7-16-35)32-44(34(3)4)51(43)58-47-23-12-19-41(50(47)56-53(58)42-18-9-11-24-48(42)59)45-21-13-25-49(55-45)57-46-22-10-8-17-39(46)40-20-14-30-54-52(40)57/h5-34,59H,1-4H3.

What are the key properties of 2-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]-4-(6-pyrido[2,3-b]indol-9-yl-2-pyridinyl)benzimidazol-2-yl]phenol?

2-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]-4-(6-pyrido[2,3-b]indol-9-yl-2-pyridinyl)benzimidazol-2-yl]phenol has a molecular weight of 765.96 g/mol, XLogP of 13.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]-4-(6-pyrido[2,3-b]indol-9-yl-2-pyridinyl)benzimidazol-2-yl]phenol is sourced from PubChem (CID 167388193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).