2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(5,5-dimethylindeno[1,2-c]pyridin-1-yl)phenyl]benzimidazol-2-yl]phenol

C49H41N3O — CID 162784287

About 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(5,5-dimethylindeno[1,2-c]pyridin-1-yl)phenyl]benzimidazol-2-yl]phenol

2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(5,5-dimethylindeno[1,2-c]pyridin-1-yl)phenyl]benzimidazol-2-yl]phenol (PubChem CID 162784287) has the molecular formula C49H41N3O and a molecular weight of 687.89 g/mol. Its IUPAC name is 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(5,5-dimethylindeno[1,2-c]pyridin-1-yl)phenyl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(5,5-dimethylindeno[1,2-c]pyridin-1-yl)phenyl]benzimidazol-2-yl]phenol
• PubChem CID: 162784287
• Molecular Formula: C49H41N3O
• Molecular Weight: 687.89 g/mol
• Exact Mass: 687.32
• IUPAC Name: 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(5,5-dimethylindeno[1,2-c]pyridin-1-yl)phenyl]benzimidazol-2-yl]phenol
• SMILES: CC(C)(C)c1ccc(-n2c(-c3ccccc3O)nc3c(-c4cccc(-c5nccc6c5-c5ccccc5C6(C)C)c4)cccc32)c(-c2ccccc2)c1
• InChI: InChI=1S/C49H41N3O/c1-48(2,3)34-25-26-41(38(30-34)31-15-7-6-8-16-31)52-42-23-14-21-35(46(42)51-47(52)37-20-10-12-24-43(37)53)32-17-13-18-33(29-32)45-44-36-19-9-11-22-39(36)49(4,5)40(44)27-28-50-45/h6-30,53H,1-5H3
• InChIKey: QONREQZNFVZBKG-UHFFFAOYSA-N
• XLogP: 12.40
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.89
LogP ≤ 5	12.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(5,5-dimethylindeno[1,2-c]pyridin-1-yl)phenyl]benzimidazol-2-yl]phenol?

The IUPAC name of 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(5,5-dimethylindeno[1,2-c]pyridin-1-yl)phenyl]benzimidazol-2-yl]phenol (CID 162784287) is 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(5,5-dimethylindeno[1,2-c]pyridin-1-yl)phenyl]benzimidazol-2-yl]phenol.

What is the SMILES notation for 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(5,5-dimethylindeno[1,2-c]pyridin-1-yl)phenyl]benzimidazol-2-yl]phenol?

The canonical SMILES for 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(5,5-dimethylindeno[1,2-c]pyridin-1-yl)phenyl]benzimidazol-2-yl]phenol is CC(C)(C)c1ccc(-n2c(-c3ccccc3O)nc3c(-c4cccc(-c5nccc6c5-c5ccccc5C6(C)C)c4)cccc32)c(-c2ccccc2)c1.

What is the InChIKey of 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(5,5-dimethylindeno[1,2-c]pyridin-1-yl)phenyl]benzimidazol-2-yl]phenol?

The InChIKey is QONREQZNFVZBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H41N3O/c1-48(2,3)34-25-26-41(38(30-34)31-15-7-6-8-16-31)52-42-23-14-21-35(46(42)51-47(52)37-20-10-12-24-43(37)53)32-17-13-18-33(29-32)45-44-36-19-9-11-22-39(36)49(4,5)40(44)27-28-50-45/h6-30,53H,1-5H3.

What are the key properties of 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(5,5-dimethylindeno[1,2-c]pyridin-1-yl)phenyl]benzimidazol-2-yl]phenol?

2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(5,5-dimethylindeno[1,2-c]pyridin-1-yl)phenyl]benzimidazol-2-yl]phenol has a molecular weight of 687.89 g/mol, XLogP of 12.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(5,5-dimethylindeno[1,2-c]pyridin-1-yl)phenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 162784287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).