2-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[2-(4-tert-butylphenyl)-5-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol

C63H63N3O — CID 153479035

IUPAC2-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[2-(4-tert-butylphenyl)-5-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
SMILES[2H]c1c([2H])c([2H])c(-c2ccnc(-c3cc(-c4cccc5c4nc(-c4cc(C(C)C)cc(C(C)C)c4O)n5-c4cc(-c5ccccc5)c(C([2H])([2H])[2H])cc4-c4ccc(C(C)(C)C)cc4)cc(C(C)(C)C)c3)c2)c([2H])c1[2H]
InChIInChI=1S/C63H63N3O/c1-39(2)46-35-52(40(3)4)60(67)55(36-46)61-65-59-51(47-32-48(34-50(33-47)63(9,10)11)56-37-45(29-30-64-56)42-19-14-12-15-20-42)23-18-24-57(59)66(61)58-38-53(43-21-16-13-17-22-43)41(5)31-54(58)44-25-27-49(28-26-44)62(6,7)8/h12-40,67H,1-11H3/i5D3,12D,14D,15D,19D,20D
InChIKeyLIZFNCDPBNMUJH-OVQDTCAPSA-N
MW886.27 g/mol
LogP17.28
Rot. Bonds10

About 2-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[2-(4-tert-butylphenyl)-5-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol

2-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[2-(4-tert-butylphenyl)-5-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol (PubChem CID 153479035) has the molecular formula C63H63N3O and a molecular weight of 886.27 g/mol. Its IUPAC name is 2-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[2-(4-tert-butylphenyl)-5-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol.

Molecular Properties

Compound Name2-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[2-(4-tert-butylphenyl)-5-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
PubChem CID153479035
Molecular FormulaC63H63N3O
Molecular Weight886.27 g/mol
Exact Mass885.55
IUPAC Name2-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[2-(4-tert-butylphenyl)-5-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
SMILES[2H]c1c([2H])c([2H])c(-c2ccnc(-c3cc(-c4cccc5c4nc(-c4cc(C(C)C)cc(C(C)C)c4O)n5-c4cc(-c5ccccc5)c(C([2H])([2H])[2H])cc4-c4ccc(C(C)(C)C)cc4)cc(C(C)(C)C)c3)c2)c([2H])c1[2H]
InChIInChI=1S/C63H63N3O/c1-39(2)46-35-52(40(3)4)60(67)55(36-46)61-65-59-51(47-32-48(34-50(33-47)63(9,10)11)56-37-45(29-30-64-56)42-19-14-12-15-20-42)23-18-24-57(59)66(61)58-38-53(43-21-16-13-17-22-43)41(5)31-54(58)44-25-27-49(28-26-44)62(6,7)8/h12-40,67H,1-11H3/i5D3,12D,14D,15D,19D,20D
InChIKeyLIZFNCDPBNMUJH-OVQDTCAPSA-N
XLogP17.28
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.27
LogP ≤ 517.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[2-(4-tert-butylphenyl)-5-phenyl-4-(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-phenylphenyl)-2-pyridinyl]phenyl]-1-[2-(4-tert-butylphenyl)-5-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
CID 153481442
2-[1-[2-(4-tert-butylphenyl)-5-phenyl-4-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
CID 167332398
2-[1-[2-(4-tert-butylphenyl)-4-methyl-5-phenylphenyl]-4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
CID 163497703
2-[1-[4-(4-tert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
CID 153477285
2-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-phenyl-3-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
CID 153477900
2-[1-[4-(4-tert-butylphenyl)-5-methyl-2-phenylphenyl]-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
CID 163417107
2-[1-[2-(4-tert-butylphenyl)-5-phenyl-4-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol
CID 153477580
2-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[2-(4-tert-butylphenyl)-4-phenyl-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol
CID 153477838
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-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]benzene-6-id-1-yl]-1-[2-(4-tert-butylphenyl)-5-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol;platinum
CID 153481441
2-[1-[2-(4-tert-butylphenyl)-4-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
CID 153480390
2-[1-[4-(4-tert-butylphenyl)-5-methyl-2-phenylphenyl]-4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol
CID 163525581

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[2-(4-tert-butylphenyl)-5-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol?
The IUPAC name of 2-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[2-(4-tert-butylphenyl)-5-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol (CID 153479035) is 2-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[2-(4-tert-butylphenyl)-5-phenyl-4-(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-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[2-(4-tert-butylphenyl)-5-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol?
The canonical SMILES for 2-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[2-(4-tert-butylphenyl)-5-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol is [2H]c1c([2H])c([2H])c(-c2ccnc(-c3cc(-c4cccc5c4nc(-c4cc(C(C)C)cc(C(C)C)c4O)n5-c4cc(-c5ccccc5)c(C([2H])([2H])[2H])cc4-c4ccc(C(C)(C)C)cc4)cc(C(C)(C)C)c3)c2)c([2H])c1[2H].
What is the InChIKey of 2-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[2-(4-tert-butylphenyl)-5-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol?
The InChIKey is LIZFNCDPBNMUJH-OVQDTCAPSA-N. The full InChI is InChI=1S/C63H63N3O/c1-39(2)46-35-52(40(3)4)60(67)55(36-46)61-65-59-51(47-32-48(34-50(33-47)63(9,10)11)56-37-45(29-30-64-56)42-19-14-12-15-20-42)23-18-24-57(59)66(61)58-38-53(43-21-16-13-17-22-43)41(5)31-54(58)44-25-27-49(28-26-44)62(6,7)8/h12-40,67H,1-11H3/i5D3,12D,14D,15D,19D,20D.
What are the key properties of 2-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[2-(4-tert-butylphenyl)-5-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol?
2-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[2-(4-tert-butylphenyl)-5-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol has a molecular weight of 886.27 g/mol, XLogP of 17.28, 10 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-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[2-(4-tert-butylphenyl)-5-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol is sourced from PubChem (CID 153479035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).