4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-deuteriopropan-2-yl)-2,5-diphenylphenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole

C62H61N3O — CID 167356072

IUPAC4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-deuteriopropan-2-yl)-2,5-diphenylphenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole
SMILES[2H]C(C)(C)c1cc(-c2ccccc2)c(-n2c(-c3cc(C)cc(C)c3OC)nc3c(-c4cc(-c5cc(-c6ccc(C(C)(C)C)cc6)ccn5)cc(C(C)(C)C)c4)cccc32)cc1-c1ccccc1
InChIInChI=1S/C62H61N3O/c1-39(2)51-37-53(44-21-16-13-17-22-44)57(38-52(51)43-19-14-12-15-20-43)65-56-24-18-23-50(58(56)64-60(65)54-32-40(3)31-41(4)59(54)66-11)46-33-47(35-49(34-46)62(8,9)10)55-36-45(29-30-63-55)42-25-27-48(28-26-42)61(5,6)7/h12-39H,1-11H3/i39D
InChIKeyPCTNUTNCPVJCRY-XROWWNTBSA-N
MW865.20 g/mol
LogP16.77
Rot. Bonds9

About 4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-deuteriopropan-2-yl)-2,5-diphenylphenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole

4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-deuteriopropan-2-yl)-2,5-diphenylphenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole (PubChem CID 167356072) has the molecular formula C62H61N3O and a molecular weight of 865.20 g/mol. Its IUPAC name is 4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-deuteriopropan-2-yl)-2,5-diphenylphenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole.

Molecular Properties

Compound Name4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-deuteriopropan-2-yl)-2,5-diphenylphenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole
PubChem CID167356072
Molecular FormulaC62H61N3O
Molecular Weight865.20 g/mol
Exact Mass864.49
IUPAC Name4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-deuteriopropan-2-yl)-2,5-diphenylphenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole
SMILES[2H]C(C)(C)c1cc(-c2ccccc2)c(-n2c(-c3cc(C)cc(C)c3OC)nc3c(-c4cc(-c5cc(-c6ccc(C(C)(C)C)cc6)ccn5)cc(C(C)(C)C)c4)cccc32)cc1-c1ccccc1
InChIInChI=1S/C62H61N3O/c1-39(2)51-37-53(44-21-16-13-17-22-44)57(38-52(51)43-19-14-12-15-20-43)65-56-24-18-23-50(58(56)64-60(65)54-32-40(3)31-41(4)59(54)66-11)46-33-47(35-49(34-46)62(8,9)10)55-36-45(29-30-63-55)42-25-27-48(28-26-42)61(5,6)7/h12-39H,1-11H3/i39D
InChIKeyPCTNUTNCPVJCRY-XROWWNTBSA-N
XLogP16.77
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.20
LogP ≤ 516.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-deuteriopropan-2-yl)-2,5-diphenylphenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole with MolForge

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Related Compounds

4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[4-(2-deuteriopropan-2-yl)-2,5-diphenylphenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole
CID 167356115
1-[4-(2-deuteriopropan-2-yl)-2,5-diphenylphenyl]-2-(2-methoxy-3,5-dimethylphenyl)-4-[3-[4-(4-methylphenyl)-2-pyridinyl]-5-phenylphenyl]benzimidazole
CID 167355083
4-[3-tert-butyl-5-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[2,5-diphenyl-4-(trideuteriomethyl)phenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole
CID 167355252
1-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-2-(2-methoxy-3,5-dimethylphenyl)-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazole
CID 167355445
1-[2,5-diphenyl-4-(trideuteriomethyl)phenyl]-2-(2-methoxy-3,5-dimethylphenyl)-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazole
CID 167355185
2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-deuteriopropan-2-yl)-2,5-diphenylphenyl]benzimidazol-2-yl]phenol
CID 153481232
4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-[4-(3,5-ditert-butylphenyl)-2-(trideuteriomethyl)phenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole
CID 167355958
2-[1-[4-(2-deuteriopropan-2-yl)-2,5-diphenylphenyl]-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
CID 153478872
2,4-ditert-butyl-6-[4-[3-[4-(4-tert-butylphenyl)-2-pyridinyl]-5-phenylphenyl]-1-[4-(2-deuteriopropan-2-yl)-2,5-diphenylphenyl]benzimidazol-2-yl]phenol
CID 164701137
2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[4-(2-deuteriopropan-2-yl)-2,5-diphenylphenyl]benzimidazol-2-yl]phenol
CID 153477040
2-[4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[4-(2-deuteriopropan-2-yl)-2,5-diphenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol
CID 163822428
1-(3-tert-butyl-5-phenylphenyl)-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole
CID 167356283

Frequently Asked Questions

What is the IUPAC name of 4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-deuteriopropan-2-yl)-2,5-diphenylphenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole?
The IUPAC name of 4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-deuteriopropan-2-yl)-2,5-diphenylphenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole (CID 167356072) is 4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-deuteriopropan-2-yl)-2,5-diphenylphenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole.
What is the SMILES notation for 4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-deuteriopropan-2-yl)-2,5-diphenylphenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole?
The canonical SMILES for 4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-deuteriopropan-2-yl)-2,5-diphenylphenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole is [2H]C(C)(C)c1cc(-c2ccccc2)c(-n2c(-c3cc(C)cc(C)c3OC)nc3c(-c4cc(-c5cc(-c6ccc(C(C)(C)C)cc6)ccn5)cc(C(C)(C)C)c4)cccc32)cc1-c1ccccc1.
What is the InChIKey of 4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-deuteriopropan-2-yl)-2,5-diphenylphenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole?
The InChIKey is PCTNUTNCPVJCRY-XROWWNTBSA-N. The full InChI is InChI=1S/C62H61N3O/c1-39(2)51-37-53(44-21-16-13-17-22-44)57(38-52(51)43-19-14-12-15-20-43)65-56-24-18-23-50(58(56)64-60(65)54-32-40(3)31-41(4)59(54)66-11)46-33-47(35-49(34-46)62(8,9)10)55-36-45(29-30-63-55)42-25-27-48(28-26-42)61(5,6)7/h12-39H,1-11H3/i39D.
What are the key properties of 4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-deuteriopropan-2-yl)-2,5-diphenylphenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole?
4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-deuteriopropan-2-yl)-2,5-diphenylphenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole has a molecular weight of 865.20 g/mol, XLogP of 16.77, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-deuteriopropan-2-yl)-2,5-diphenylphenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole is sourced from PubChem (CID 167356072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).