4-tert-butyl-2-[1-[4-(2-deuteriopropan-2-yl)-2-phenylphenyl]-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-6-methylphenol

C62H53N3O — CID 153476712

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

4-tert-butyl-2-[1-[4-(2-deuteriopropan-2-yl)-2-phenylphenyl]-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-6-methylphenol (PubChem CID 153476712) has the molecular formula C62H53N3O and a molecular weight of 857.13 g/mol. Its IUPAC name is 4-tert-butyl-2-[1-[4-(2-deuteriopropan-2-yl)-2-phenylphenyl]-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-6-methylphenol.

Molecular Properties

• Compound Name: 4-tert-butyl-2-[1-[4-(2-deuteriopropan-2-yl)-2-phenylphenyl]-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-6-methylphenol
• PubChem CID: 153476712
• Molecular Formula: C62H53N3O
• Molecular Weight: 857.13 g/mol
• Exact Mass: 856.43
• IUPAC Name: 4-tert-butyl-2-[1-[4-(2-deuteriopropan-2-yl)-2-phenylphenyl]-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-6-methylphenol
• SMILES: [2H]C(C)(C)c1ccc(-n2c(-c3cc(C(C)(C)C)cc(C)c3O)nc3c(-c4cc(-c5ccccc5)cc(-c5cc(-c6ccc(-c7ccccc7)cc6)ccn5)c4)cccc32)c(-c2ccccc2)c1
• InChI: InChI=1S/C62H53N3O/c1-40(2)47-29-30-57(54(37-47)46-21-14-9-15-22-46)65-58-24-16-23-53(59(58)64-61(65)55-39-52(62(4,5)6)33-41(3)60(55)66)50-34-49(43-19-12-8-13-20-43)35-51(36-50)56-38-48(31-32-63-56)45-27-25-44(26-28-45)42-17-10-7-11-18-42/h7-40,66H,1-6H3/i40D
• InChIKey: UEKQJVAYCNQIPC-DAHCPWDWSA-N
• XLogP: 16.52
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.13
LogP ≤ 5	16.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-tert-butyl-2-[1-[4-(2-deuteriopropan-2-yl)-2-phenylphenyl]-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-6-methylphenol (CID 153476712) is 4-tert-butyl-2-[1-[4-(2-deuteriopropan-2-yl)-2-phenylphenyl]-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-6-methylphenol.

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

The canonical SMILES for 4-tert-butyl-2-[1-[4-(2-deuteriopropan-2-yl)-2-phenylphenyl]-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-6-methylphenol is [2H]C(C)(C)c1ccc(-n2c(-c3cc(C(C)(C)C)cc(C)c3O)nc3c(-c4cc(-c5ccccc5)cc(-c5cc(-c6ccc(-c7ccccc7)cc6)ccn5)c4)cccc32)c(-c2ccccc2)c1.

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

The InChIKey is UEKQJVAYCNQIPC-DAHCPWDWSA-N. The full InChI is InChI=1S/C62H53N3O/c1-40(2)47-29-30-57(54(37-47)46-21-14-9-15-22-46)65-58-24-16-23-53(59(58)64-61(65)55-39-52(62(4,5)6)33-41(3)60(55)66)50-34-49(43-19-12-8-13-20-43)35-51(36-50)56-38-48(31-32-63-56)45-27-25-44(26-28-45)42-17-10-7-11-18-42/h7-40,66H,1-6H3/i40D.

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

4-tert-butyl-2-[1-[4-(2-deuteriopropan-2-yl)-2-phenylphenyl]-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-6-methylphenol has a molecular weight of 857.13 g/mol, XLogP of 16.52, 9 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-[4-(2-deuteriopropan-2-yl)-2-phenylphenyl]-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-6-methylphenol is sourced from PubChem (CID 153476712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).