3-[1-(4-tert-butyl-2-phenylphenyl)-4-(3-tert-butyl-5-pyridin-2-ylphenyl)benzimidazol-2-yl]-5,6,7,8-tetrahydronaphthalen-2-ol

C48H47N3O — CID 162783714

About 3-[1-(4-tert-butyl-2-phenylphenyl)-4-(3-tert-butyl-5-pyridin-2-ylphenyl)benzimidazol-2-yl]-5,6,7,8-tetrahydronaphthalen-2-ol

3-[1-(4-tert-butyl-2-phenylphenyl)-4-(3-tert-butyl-5-pyridin-2-ylphenyl)benzimidazol-2-yl]-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 162783714) has the molecular formula C48H47N3O and a molecular weight of 681.92 g/mol. Its IUPAC name is 3-[1-(4-tert-butyl-2-phenylphenyl)-4-(3-tert-butyl-5-pyridin-2-ylphenyl)benzimidazol-2-yl]-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

• Compound Name: 3-[1-(4-tert-butyl-2-phenylphenyl)-4-(3-tert-butyl-5-pyridin-2-ylphenyl)benzimidazol-2-yl]-5,6,7,8-tetrahydronaphthalen-2-ol
• PubChem CID: 162783714
• Molecular Formula: C48H47N3O
• Molecular Weight: 681.92 g/mol
• Exact Mass: 681.37
• IUPAC Name: 3-[1-(4-tert-butyl-2-phenylphenyl)-4-(3-tert-butyl-5-pyridin-2-ylphenyl)benzimidazol-2-yl]-5,6,7,8-tetrahydronaphthalen-2-ol
• SMILES: CC(C)(C)c1cc(-c2ccccn2)cc(-c2cccc3c2nc(-c2cc4c(cc2O)CCCC4)n3-c2ccc(C(C)(C)C)cc2-c2ccccc2)c1
• InChI: InChI=1S/C48H47N3O/c1-47(2,3)36-22-23-42(39(30-36)31-15-8-7-9-16-31)51-43-21-14-19-38(34-25-35(41-20-12-13-24-49-41)27-37(26-34)48(4,5)6)45(43)50-46(51)40-28-32-17-10-11-18-33(32)29-44(40)52/h7-9,12-16,19-30,52H,10-11,17-18H2,1-6H3
• InChIKey: HDRKATUBBKLCSG-UHFFFAOYSA-N
• XLogP: 12.27
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.92
LogP ≤ 5	12.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-tert-butyl-2-phenylphenyl)-4-(3-tert-butyl-5-pyridin-2-ylphenyl)benzimidazol-2-yl]-5,6,7,8-tetrahydronaphthalen-2-ol?

The IUPAC name of 3-[1-(4-tert-butyl-2-phenylphenyl)-4-(3-tert-butyl-5-pyridin-2-ylphenyl)benzimidazol-2-yl]-5,6,7,8-tetrahydronaphthalen-2-ol (CID 162783714) is 3-[1-(4-tert-butyl-2-phenylphenyl)-4-(3-tert-butyl-5-pyridin-2-ylphenyl)benzimidazol-2-yl]-5,6,7,8-tetrahydronaphthalen-2-ol.

What is the SMILES notation for 3-[1-(4-tert-butyl-2-phenylphenyl)-4-(3-tert-butyl-5-pyridin-2-ylphenyl)benzimidazol-2-yl]-5,6,7,8-tetrahydronaphthalen-2-ol?

The canonical SMILES for 3-[1-(4-tert-butyl-2-phenylphenyl)-4-(3-tert-butyl-5-pyridin-2-ylphenyl)benzimidazol-2-yl]-5,6,7,8-tetrahydronaphthalen-2-ol is CC(C)(C)c1cc(-c2ccccn2)cc(-c2cccc3c2nc(-c2cc4c(cc2O)CCCC4)n3-c2ccc(C(C)(C)C)cc2-c2ccccc2)c1.

What is the InChIKey of 3-[1-(4-tert-butyl-2-phenylphenyl)-4-(3-tert-butyl-5-pyridin-2-ylphenyl)benzimidazol-2-yl]-5,6,7,8-tetrahydronaphthalen-2-ol?

The InChIKey is HDRKATUBBKLCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H47N3O/c1-47(2,3)36-22-23-42(39(30-36)31-15-8-7-9-16-31)51-43-21-14-19-38(34-25-35(41-20-12-13-24-49-41)27-37(26-34)48(4,5)6)45(43)50-46(51)40-28-32-17-10-11-18-33(32)29-44(40)52/h7-9,12-16,19-30,52H,10-11,17-18H2,1-6H3.

What are the key properties of 3-[1-(4-tert-butyl-2-phenylphenyl)-4-(3-tert-butyl-5-pyridin-2-ylphenyl)benzimidazol-2-yl]-5,6,7,8-tetrahydronaphthalen-2-ol?

3-[1-(4-tert-butyl-2-phenylphenyl)-4-(3-tert-butyl-5-pyridin-2-ylphenyl)benzimidazol-2-yl]-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 681.92 g/mol, XLogP of 12.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(4-tert-butyl-2-phenylphenyl)-4-(3-tert-butyl-5-pyridin-2-ylphenyl)benzimidazol-2-yl]-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 162783714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).