2-[4-[3-[4-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[2-phenyl-4-(2,3,3-trimethylbutan-2-yl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol

C64H65N3O — CID 167332153

IUPAC2-[4-[3-[4-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[2-phenyl-4-(2,3,3-trimethylbutan-2-yl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
SMILES[2H]C([2H])([2H])C([2H])(c1ccc(-c2ccnc(-c3cc(-c4ccccc4)cc(-c4cccc5c4nc(-c4cc(C(C)C)cc(C(C)C)c4O)n5-c4ccc(C(C)(C)C(C)(C)C)cc4-c4ccccc4)c3)c2)cc1)C([2H])([2H])[2H]
InChIInChI=1S/C64H65N3O/c1-40(2)43-25-27-45(28-26-43)47-31-32-65-57(38-47)51-34-49(44-19-14-12-15-20-44)33-50(35-51)53-23-18-24-59-60(53)66-62(56-37-48(41(3)4)36-54(42(5)6)61(56)68)67(59)58-30-29-52(64(10,11)63(7,8)9)39-55(58)46-21-16-13-17-22-46/h12-42,68H,1-11H3/i1D3,2D3,40D
InChIKeyINVMNWATEIIAGH-OWGXATQPSA-N
MW899.29 g/mol
LogP17.82
Rot. Bonds13

About 2-[4-[3-[4-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[2-phenyl-4-(2,3,3-trimethylbutan-2-yl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol

2-[4-[3-[4-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[2-phenyl-4-(2,3,3-trimethylbutan-2-yl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol (PubChem CID 167332153) has the molecular formula C64H65N3O and a molecular weight of 899.29 g/mol. Its IUPAC name is 2-[4-[3-[4-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[2-phenyl-4-(2,3,3-trimethylbutan-2-yl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol.

Molecular Properties

Compound Name2-[4-[3-[4-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[2-phenyl-4-(2,3,3-trimethylbutan-2-yl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
PubChem CID167332153
Molecular FormulaC64H65N3O
Molecular Weight899.29 g/mol
Exact Mass898.56
IUPAC Name2-[4-[3-[4-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[2-phenyl-4-(2,3,3-trimethylbutan-2-yl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
SMILES[2H]C([2H])([2H])C([2H])(c1ccc(-c2ccnc(-c3cc(-c4ccccc4)cc(-c4cccc5c4nc(-c4cc(C(C)C)cc(C(C)C)c4O)n5-c4ccc(C(C)(C)C(C)(C)C)cc4-c4ccccc4)c3)c2)cc1)C([2H])([2H])[2H]
InChIInChI=1S/C64H65N3O/c1-40(2)43-25-27-45(28-26-43)47-31-32-65-57(38-47)51-34-49(44-19-14-12-15-20-44)33-50(35-51)53-23-18-24-59-60(53)66-62(56-37-48(41(3)4)36-54(42(5)6)61(56)68)67(59)58-30-29-52(64(10,11)63(7,8)9)39-55(58)46-21-16-13-17-22-46/h12-42,68H,1-11H3/i1D3,2D3,40D
InChIKeyINVMNWATEIIAGH-OWGXATQPSA-N
XLogP17.82
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.29
LogP ≤ 517.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[3-[4-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[2-phenyl-4-(2,3,3-trimethylbutan-2-yl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol with MolForge

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Related Compounds

2-[1-[2-(4-tert-butylphenyl)-4-(2-deuteriopropan-2-yl)phenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
CID 153480336
2-[4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
CID 153477145
2,4-bis(2-deuteriopropan-2-yl)-6-[4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[2-phenyl-4-(2,3,3-trimethylbutan-2-yl)phenyl]benzimidazol-2-yl]phenol
CID 153481412
2-[1-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-phenylphenyl]-4-[3-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
CID 153478963
2-[1-[4-(2-deuteriopropan-2-yl)-2-phenylphenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
CID 153478282
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-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
CID 153476948
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-[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-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
CID 153476778
4-tert-butyl-2-[1-[4-(2-deuteriopropan-2-yl)-2-phenylphenyl]-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-6-methylphenol
CID 153476712
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[2-phenyl-4-(2,3,3-trimethylbutan-2-yl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol?
The IUPAC name of 2-[4-[3-[4-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[2-phenyl-4-(2,3,3-trimethylbutan-2-yl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol (CID 167332153) is 2-[4-[3-[4-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[2-phenyl-4-(2,3,3-trimethylbutan-2-yl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol.
What is the SMILES notation for 2-[4-[3-[4-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[2-phenyl-4-(2,3,3-trimethylbutan-2-yl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol?
The canonical SMILES for 2-[4-[3-[4-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[2-phenyl-4-(2,3,3-trimethylbutan-2-yl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol is [2H]C([2H])([2H])C([2H])(c1ccc(-c2ccnc(-c3cc(-c4ccccc4)cc(-c4cccc5c4nc(-c4cc(C(C)C)cc(C(C)C)c4O)n5-c4ccc(C(C)(C)C(C)(C)C)cc4-c4ccccc4)c3)c2)cc1)C([2H])([2H])[2H].
What is the InChIKey of 2-[4-[3-[4-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[2-phenyl-4-(2,3,3-trimethylbutan-2-yl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol?
The InChIKey is INVMNWATEIIAGH-OWGXATQPSA-N. The full InChI is InChI=1S/C64H65N3O/c1-40(2)43-25-27-45(28-26-43)47-31-32-65-57(38-47)51-34-49(44-19-14-12-15-20-44)33-50(35-51)53-23-18-24-59-60(53)66-62(56-37-48(41(3)4)36-54(42(5)6)61(56)68)67(59)58-30-29-52(64(10,11)63(7,8)9)39-55(58)46-21-16-13-17-22-46/h12-42,68H,1-11H3/i1D3,2D3,40D.
What are the key properties of 2-[4-[3-[4-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[2-phenyl-4-(2,3,3-trimethylbutan-2-yl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol?
2-[4-[3-[4-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[2-phenyl-4-(2,3,3-trimethylbutan-2-yl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol has a molecular weight of 899.29 g/mol, XLogP of 17.82, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[2-phenyl-4-(2,3,3-trimethylbutan-2-yl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol is sourced from PubChem (CID 167332153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).