2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[2,5-diphenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol

C54H45N3O — CID 153479483

IUPAC2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[2,5-diphenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol
SMILES[2H]c1nc(-c2cc(-c3cccc4c3nc(-c3ccccc3O)n4-c3cc(-c4ccccc4)c(C([2H])([2H])[2H])cc3-c3ccccc3)cc(C(C)(C)C)c2)c([2H])c(-c2c([2H])c([2H])c(C([2H])([2H])[2H])c([2H])c2[2H])c1[2H]
InChIInChI=1S/C54H45N3O/c1-35-23-25-37(26-24-35)40-27-28-55-48(33-40)42-30-41(31-43(32-42)54(3,4)5)44-20-14-21-49-52(44)56-53(45-19-12-13-22-51(45)58)57(49)50-34-46(38-15-8-6-9-16-38)36(2)29-47(50)39-17-10-7-11-18-39/h6-34,58H,1-5H3/i1D3,2D3,23D,24D,25D,26D,27D,28D,33D
InChIKeyGLKAAJYNFIUNTQ-FENYCQCJSA-N
MW765.05 g/mol
LogP14.04
Rot. Bonds9

About 2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[2,5-diphenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol

2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[2,5-diphenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol (PubChem CID 153479483) has the molecular formula C54H45N3O and a molecular weight of 765.05 g/mol. Its IUPAC name is 2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[2,5-diphenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol.

Molecular Properties

Compound Name2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[2,5-diphenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol
PubChem CID153479483
Molecular FormulaC54H45N3O
Molecular Weight765.05 g/mol
Exact Mass764.44
IUPAC Name2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[2,5-diphenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol
SMILES[2H]c1nc(-c2cc(-c3cccc4c3nc(-c3ccccc3O)n4-c3cc(-c4ccccc4)c(C([2H])([2H])[2H])cc3-c3ccccc3)cc(C(C)(C)C)c2)c([2H])c(-c2c([2H])c([2H])c(C([2H])([2H])[2H])c([2H])c2[2H])c1[2H]
InChIInChI=1S/C54H45N3O/c1-35-23-25-37(26-24-35)40-27-28-55-48(33-40)42-30-41(31-43(32-42)54(3,4)5)44-20-14-21-49-52(44)56-53(45-19-12-13-22-51(45)58)57(49)50-34-46(38-15-8-6-9-16-38)36(2)29-47(50)39-17-10-7-11-18-39/h6-34,58H,1-5H3/i1D3,2D3,23D,24D,25D,26D,27D,28D,33D
InChIKeyGLKAAJYNFIUNTQ-FENYCQCJSA-N
XLogP14.04
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.05
LogP ≤ 514.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[2,5-diphenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol with MolForge

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Related Compounds

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-[2,5-diphenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol
CID 153481262
2-[1-[2-(4-tert-butylphenyl)-4-phenyl-5-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]benzene-6-id-1-yl]benzimidazol-2-yl]phenol;platinum
CID 153478729
2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]phenol
CID 163796406
2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol
CID 176593464
2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-phenylphenyl]benzimidazol-2-yl]-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol
CID 153476091
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
2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[2,5-diphenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol
CID 153478510
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-3-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol
CID 153479612
2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-methylpropyl)-2-phenylphenyl]benzimidazol-2-yl]phenol
CID 163796404
2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)-2-pyridinyl]phenyl]-1-[2-methyl-4-(2-phenyl-6-propan-2-ylphenyl)phenyl]benzimidazol-2-yl]phenol
CID 163891487
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-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol
CID 153480643

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[2,5-diphenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol?
The IUPAC name of 2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[2,5-diphenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol (CID 153479483) is 2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[2,5-diphenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol.
What is the SMILES notation for 2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[2,5-diphenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol?
The canonical SMILES for 2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[2,5-diphenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol is [2H]c1nc(-c2cc(-c3cccc4c3nc(-c3ccccc3O)n4-c3cc(-c4ccccc4)c(C([2H])([2H])[2H])cc3-c3ccccc3)cc(C(C)(C)C)c2)c([2H])c(-c2c([2H])c([2H])c(C([2H])([2H])[2H])c([2H])c2[2H])c1[2H].
What is the InChIKey of 2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[2,5-diphenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol?
The InChIKey is GLKAAJYNFIUNTQ-FENYCQCJSA-N. The full InChI is InChI=1S/C54H45N3O/c1-35-23-25-37(26-24-35)40-27-28-55-48(33-40)42-30-41(31-43(32-42)54(3,4)5)44-20-14-21-49-52(44)56-53(45-19-12-13-22-51(45)58)57(49)50-34-46(38-15-8-6-9-16-38)36(2)29-47(50)39-17-10-7-11-18-39/h6-34,58H,1-5H3/i1D3,2D3,23D,24D,25D,26D,27D,28D,33D.
What are the key properties of 2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[2,5-diphenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol?
2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[2,5-diphenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol has a molecular weight of 765.05 g/mol, XLogP of 14.04, 9 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-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[2,5-diphenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 153479483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).