1-(3-tert-butyl-5-phenylphenyl)-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole

C53H51N3O — CID 167355438

IUPAC1-(3-tert-butyl-5-phenylphenyl)-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole
SMILES[2H]c1nc(-c2cc(-c3cccc4c3nc(-c3cc(C)cc(C)c3OC)n4-c3cc(-c4ccccc4)cc(C(C)(C)C)c3)cc(C(C)(C)C)c2)c([2H])c(-c2c([2H])c([2H])c([2H])c([2H])c2[2H])c1[2H]
InChIInChI=1S/C53H51N3O/c1-34-25-35(2)50(57-9)46(26-34)51-55-49-45(21-16-22-48(49)56(51)44-31-39(37-19-14-11-15-20-37)28-43(33-44)53(6,7)8)40-27-41(30-42(29-40)52(3,4)5)47-32-38(23-24-54-47)36-17-12-10-13-18-36/h10-33H,1-9H3/i10D,12D,13D,17D,18D,23D,24D,32D
InChIKeyYBWUGJBRQZSDNF-RFWPSJDSSA-N
MW754.06 g/mol
LogP13.98
Rot. Bonds7

About 1-(3-tert-butyl-5-phenylphenyl)-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole

1-(3-tert-butyl-5-phenylphenyl)-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole (PubChem CID 167355438) has the molecular formula C53H51N3O and a molecular weight of 754.06 g/mol. Its IUPAC name is 1-(3-tert-butyl-5-phenylphenyl)-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole.

Molecular Properties

Compound Name1-(3-tert-butyl-5-phenylphenyl)-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole
PubChem CID167355438
Molecular FormulaC53H51N3O
Molecular Weight754.06 g/mol
Exact Mass753.45
IUPAC Name1-(3-tert-butyl-5-phenylphenyl)-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole
SMILES[2H]c1nc(-c2cc(-c3cccc4c3nc(-c3cc(C)cc(C)c3OC)n4-c3cc(-c4ccccc4)cc(C(C)(C)C)c3)cc(C(C)(C)C)c2)c([2H])c(-c2c([2H])c([2H])c([2H])c([2H])c2[2H])c1[2H]
InChIInChI=1S/C53H51N3O/c1-34-25-35(2)50(57-9)46(26-34)51-55-49-45(21-16-22-48(49)56(51)44-31-39(37-19-14-11-15-20-37)28-43(33-44)53(6,7)8)40-27-41(30-42(29-40)52(3,4)5)47-32-38(23-24-54-47)36-17-12-10-13-18-36/h10-33H,1-9H3/i10D,12D,13D,17D,18D,23D,24D,32D
InChIKeyYBWUGJBRQZSDNF-RFWPSJDSSA-N
XLogP13.98
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.06
LogP ≤ 513.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(3-tert-butyl-5-phenylphenyl)-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole with MolForge

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Related Compounds

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
2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol
CID 153480194
2-tert-butyl-6-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-phenylphenyl]benzimidazol-2-yl]-4-methylphenol
CID 153478692
2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[2-phenyl-4-(2,3,3-trimethylbutan-2-yl)phenyl]benzimidazol-2-yl]phenol
CID 153477058
2-tert-butyl-6-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]-4-methylphenol
CID 153477064
2-[1-(3-tert-butyl-5-phenylphenyl)-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
CID 153478886
4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]benzene-6-id-1-yl]-2-(2-methanidyloxy-3,5-dimethylphenyl)-1-[3-phenyl-5-(trideuteriomethyl)phenyl]benzimidazole;platinum(2+)
CID 167356266
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
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
2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[4-phenyl-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol
CID 153478548
1-[2-(4-tert-butylphenyl)-4-(trideuteriomethyl)phenyl]-2-(2-methoxy-3,5-dimethylphenyl)-4-[3-phenyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]benzimidazole
CID 167356031
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

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-5-phenylphenyl)-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole?
The IUPAC name of 1-(3-tert-butyl-5-phenylphenyl)-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole (CID 167355438) is 1-(3-tert-butyl-5-phenylphenyl)-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole.
What is the SMILES notation for 1-(3-tert-butyl-5-phenylphenyl)-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole?
The canonical SMILES for 1-(3-tert-butyl-5-phenylphenyl)-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole is [2H]c1nc(-c2cc(-c3cccc4c3nc(-c3cc(C)cc(C)c3OC)n4-c3cc(-c4ccccc4)cc(C(C)(C)C)c3)cc(C(C)(C)C)c2)c([2H])c(-c2c([2H])c([2H])c([2H])c([2H])c2[2H])c1[2H].
What is the InChIKey of 1-(3-tert-butyl-5-phenylphenyl)-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole?
The InChIKey is YBWUGJBRQZSDNF-RFWPSJDSSA-N. The full InChI is InChI=1S/C53H51N3O/c1-34-25-35(2)50(57-9)46(26-34)51-55-49-45(21-16-22-48(49)56(51)44-31-39(37-19-14-11-15-20-37)28-43(33-44)53(6,7)8)40-27-41(30-42(29-40)52(3,4)5)47-32-38(23-24-54-47)36-17-12-10-13-18-36/h10-33H,1-9H3/i10D,12D,13D,17D,18D,23D,24D,32D.
What are the key properties of 1-(3-tert-butyl-5-phenylphenyl)-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole?
1-(3-tert-butyl-5-phenylphenyl)-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole has a molecular weight of 754.06 g/mol, XLogP of 13.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-5-phenylphenyl)-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole is sourced from PubChem (CID 167355438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).