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-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol

C63H71N3O — CID 153477355

IUPAC2-[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-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
SMILES[2H]c1c([2H])c(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c([2H])c([2H])c1-c1ccnc(-c2cc(-c3cccc4c3nc(-c3cc(C(C)C)cc(C(C)C)c3O)n4-c3ccc(-c4c(C(C)C)cccc4C([2H])(C)C)cc3C([2H])([2H])[2H])cc(C(C)(C)C)c2)c1
InChIInChI=1S/C63H71N3O/c1-37(2)45-34-53(40(7)8)60(67)54(35-45)61-65-59-52(20-17-21-57(59)66(61)56-27-24-44(30-41(56)9)58-50(38(3)4)18-16-19-51(58)39(5)6)46-31-47(33-49(32-46)63(13,14)15)55-36-43(28-29-64-55)42-22-25-48(26-23-42)62(10,11)12/h16-40,67H,1-15H3/i9D3,10D3,11D3,12D3,22D,23D,25D,26D,38D
InChIKeyIHVGBLVNVUIXCH-BSANYUQKSA-N
MW903.38 g/mol
LogP17.86
Rot. Bonds11

About 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-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol

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-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol (PubChem CID 153477355) has the molecular formula C63H71N3O and a molecular weight of 903.38 g/mol. Its IUPAC name is 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-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol.

Molecular Properties

Compound Name2-[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-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
PubChem CID153477355
Molecular FormulaC63H71N3O
Molecular Weight903.38 g/mol
Exact Mass902.67
IUPAC Name2-[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-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
SMILES[2H]c1c([2H])c(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c([2H])c([2H])c1-c1ccnc(-c2cc(-c3cccc4c3nc(-c3cc(C(C)C)cc(C(C)C)c3O)n4-c3ccc(-c4c(C(C)C)cccc4C([2H])(C)C)cc3C([2H])([2H])[2H])cc(C(C)(C)C)c2)c1
InChIInChI=1S/C63H71N3O/c1-37(2)45-34-53(40(7)8)60(67)54(35-45)61-65-59-52(20-17-21-57(59)66(61)56-27-24-44(30-41(56)9)58-50(38(3)4)18-16-19-51(58)39(5)6)46-31-47(33-49(32-46)63(13,14)15)55-36-43(28-29-64-55)42-22-25-48(26-23-42)62(10,11)12/h16-40,67H,1-15H3/i9D3,10D3,11D3,12D3,22D,23D,25D,26D,38D
InChIKeyIHVGBLVNVUIXCH-BSANYUQKSA-N
XLogP17.86
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.38
LogP ≤ 517.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol with MolForge

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Related Compounds

2-[4-[3-tert-butyl-5-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
CID 153480108
2-[1-[4-(3,5-ditert-butylphenyl)-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
CID 153482104
2-[1-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]benzene-6-id-1-yl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol;platinum
CID 153478317
2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-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-phenyl-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
CID 153476105
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-[3-(2-deuteriopropan-2-yl)-4-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
CID 153476467
2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol;platinum
CID 176722900
2-[1-[4-[2,6-bis(3-methylpentan-3-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[4-[4-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
CID 163421560
2-[1-[4-(2-tert-butyl-6-propan-2-ylphenyl)-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
CID 167332085
2-[1-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-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]benzimidazol-2-yl]-4,6-dimethylphenol
CID 176723010
2-[1-(3-tert-butyl-5-phenylphenyl)-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]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
CID 153478748
2-[1-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-ditert-butylphenol
CID 153481760
2-[1-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-ditert-butylphenol
CID 153478518

Frequently Asked Questions

What is the IUPAC name of 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-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol?
The IUPAC name of 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-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol (CID 153477355) is 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-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol.
What is the SMILES notation for 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-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol?
The canonical SMILES for 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-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol is [2H]c1c([2H])c(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c([2H])c([2H])c1-c1ccnc(-c2cc(-c3cccc4c3nc(-c3cc(C(C)C)cc(C(C)C)c3O)n4-c3ccc(-c4c(C(C)C)cccc4C([2H])(C)C)cc3C([2H])([2H])[2H])cc(C(C)(C)C)c2)c1.
What is the InChIKey of 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-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol?
The InChIKey is IHVGBLVNVUIXCH-BSANYUQKSA-N. The full InChI is InChI=1S/C63H71N3O/c1-37(2)45-34-53(40(7)8)60(67)54(35-45)61-65-59-52(20-17-21-57(59)66(61)56-27-24-44(30-41(56)9)58-50(38(3)4)18-16-19-51(58)39(5)6)46-31-47(33-49(32-46)63(13,14)15)55-36-43(28-29-64-55)42-22-25-48(26-23-42)62(10,11)12/h16-40,67H,1-15H3/i9D3,10D3,11D3,12D3,22D,23D,25D,26D,38D.
What are the key properties of 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-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol?
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-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol has a molecular weight of 903.38 g/mol, XLogP of 17.86, 11 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-[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-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol is sourced from PubChem (CID 153477355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).