4-tert-butyl-2-[1-(2-tert-butyl-4-phenylphenyl)-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol

C54H53N3O — CID 176593341

About 4-tert-butyl-2-[1-(2-tert-butyl-4-phenylphenyl)-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol

4-tert-butyl-2-[1-(2-tert-butyl-4-phenylphenyl)-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol (PubChem CID 176593341) has the molecular formula C54H53N3O and a molecular weight of 760.04 g/mol. Its IUPAC name is 4-tert-butyl-2-[1-(2-tert-butyl-4-phenylphenyl)-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 4-tert-butyl-2-[1-(2-tert-butyl-4-phenylphenyl)-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
• PubChem CID: 176593341
• Molecular Formula: C54H53N3O
• Molecular Weight: 760.04 g/mol
• Exact Mass: 759.42
• IUPAC Name: 4-tert-butyl-2-[1-(2-tert-butyl-4-phenylphenyl)-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
• SMILES: CC(C)(C)c1cc(-c2cc(-c3ccccc3)ccn2)cc(-c2cccc3c2nc(-c2cc(C(C)(C)C)ccc2O)n3-c2ccc(-c3ccccc3)cc2C(C)(C)C)c1
• InChI: InChI=1S/C54H53N3O/c1-52(2,3)41-24-26-49(58)44(34-41)51-56-50-43(21-16-22-48(50)57(51)47-25-23-37(32-45(47)54(7,8)9)35-17-12-10-13-18-35)39-29-40(31-42(30-39)53(4,5)6)46-33-38(27-28-55-46)36-19-14-11-15-20-36/h10-34,58H,1-9H3
• InChIKey: VKIUGJYGUOKWQB-UHFFFAOYSA-N
• XLogP: 14.35
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.04
LogP ≤ 5	14.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-tert-butyl-2-[1-(2-tert-butyl-4-phenylphenyl)-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol (CID 176593341) is 4-tert-butyl-2-[1-(2-tert-butyl-4-phenylphenyl)-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol.

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

The canonical SMILES for 4-tert-butyl-2-[1-(2-tert-butyl-4-phenylphenyl)-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol is CC(C)(C)c1cc(-c2cc(-c3ccccc3)ccn2)cc(-c2cccc3c2nc(-c2cc(C(C)(C)C)ccc2O)n3-c2ccc(-c3ccccc3)cc2C(C)(C)C)c1.

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

The InChIKey is VKIUGJYGUOKWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H53N3O/c1-52(2,3)41-24-26-49(58)44(34-41)51-56-50-43(21-16-22-48(50)57(51)47-25-23-37(32-45(47)54(7,8)9)35-17-12-10-13-18-35)39-29-40(31-42(30-39)53(4,5)6)46-33-38(27-28-55-46)36-19-14-11-15-20-36/h10-34,58H,1-9H3.

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

4-tert-butyl-2-[1-(2-tert-butyl-4-phenylphenyl)-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol has a molecular weight of 760.04 g/mol, XLogP of 14.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-[1-(2-tert-butyl-4-phenylphenyl)-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 176593341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).