2-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[3-(2-deuteriopropan-2-yl)-5-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol

C61H59N3O — CID 153477741

About 2-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[3-(2-deuteriopropan-2-yl)-5-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol

2-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[3-(2-deuteriopropan-2-yl)-5-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol (PubChem CID 153477741) has the molecular formula C61H59N3O and a molecular weight of 851.17 g/mol. Its IUPAC name is 2-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[3-(2-deuteriopropan-2-yl)-5-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol.

Molecular Properties

• Compound Name: 2-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[3-(2-deuteriopropan-2-yl)-5-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
• PubChem CID: 153477741
• Molecular Formula: C61H59N3O
• Molecular Weight: 851.17 g/mol
• Exact Mass: 850.47
• IUPAC Name: 2-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[3-(2-deuteriopropan-2-yl)-5-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
• SMILES: [2H]C(C)(C)c1cc(-c2ccccc2)cc(-n2c(-c3cc(C(C)C)cc(C(C)C)c3O)nc3c(-c4cc(-c5cc(-c6ccc(-c7ccccc7)cc6)ccn5)cc(C(C)(C)C)c4)cccc32)c1
• InChI: InChI=1S/C61H59N3O/c1-38(2)46-29-48(42-19-14-11-15-20-42)34-52(33-46)64-57-22-16-21-53(58(57)63-60(64)55-36-47(39(3)4)35-54(40(5)6)59(55)65)49-30-50(32-51(31-49)61(7,8)9)56-37-45(27-28-62-56)44-25-23-43(24-26-44)41-17-12-10-13-18-41/h10-40,65H,1-9H3/i38D
• InChIKey: VZRVEVDWZIKZLH-WKBHQJRHSA-N
• XLogP: 16.80
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.17
LogP ≤ 5	16.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[3-(2-deuteriopropan-2-yl)-5-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol?

The IUPAC name of 2-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[3-(2-deuteriopropan-2-yl)-5-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol (CID 153477741) is 2-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[3-(2-deuteriopropan-2-yl)-5-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol.

What is the SMILES notation for 2-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[3-(2-deuteriopropan-2-yl)-5-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol?

The canonical SMILES for 2-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[3-(2-deuteriopropan-2-yl)-5-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol is [2H]C(C)(C)c1cc(-c2ccccc2)cc(-n2c(-c3cc(C(C)C)cc(C(C)C)c3O)nc3c(-c4cc(-c5cc(-c6ccc(-c7ccccc7)cc6)ccn5)cc(C(C)(C)C)c4)cccc32)c1.

What is the InChIKey of 2-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[3-(2-deuteriopropan-2-yl)-5-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol?

The InChIKey is VZRVEVDWZIKZLH-WKBHQJRHSA-N. The full InChI is InChI=1S/C61H59N3O/c1-38(2)46-29-48(42-19-14-11-15-20-42)34-52(33-46)64-57-22-16-21-53(58(57)63-60(64)55-36-47(39(3)4)35-54(40(5)6)59(55)65)49-30-50(32-51(31-49)61(7,8)9)56-37-45(27-28-62-56)44-25-23-43(24-26-44)41-17-12-10-13-18-41/h10-40,65H,1-9H3/i38D.

What are the key properties of 2-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[3-(2-deuteriopropan-2-yl)-5-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol?

2-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[3-(2-deuteriopropan-2-yl)-5-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol has a molecular weight of 851.17 g/mol, XLogP of 16.80, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[3-(2-deuteriopropan-2-yl)-5-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol is sourced from PubChem (CID 153477741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).