2-[1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol

C61H59N3O — CID 153481638

IUPAC2-[1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
SMILES[2H]C([2H])([2H])c1cc(-c2cc(C(C)C)cc(C([2H])(C)C)c2)ccc1-n1c(-c2cc(C(C)C)cc(C(C)C)c2O)nc2c(-c3cc(-c4ccccc4)cc(-c4cc(-c5ccccc5)ccn4)c3)cccc21
InChIInChI=1S/C61H59N3O/c1-37(2)46-28-47(38(3)4)30-50(29-46)44-23-24-57(41(9)27-44)64-58-22-16-21-53(59(58)63-61(64)55-35-48(39(5)6)34-54(40(7)8)60(55)65)51-31-49(43-19-14-11-15-20-43)32-52(33-51)56-36-45(25-26-62-56)42-17-12-10-13-18-42/h10-40,65H,1-9H3/i9D3,37D
InChIKeyPCSFCIBWBPNMRN-HMCPCLFXSA-N
MW854.19 g/mol
LogP16.93
Rot. Bonds12

About 2-[1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol

2-[1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol (PubChem CID 153481638) has the molecular formula C61H59N3O and a molecular weight of 854.19 g/mol. Its IUPAC name is 2-[1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol.

Molecular Properties

Compound Name2-[1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
PubChem CID153481638
Molecular FormulaC61H59N3O
Molecular Weight854.19 g/mol
Exact Mass853.49
IUPAC Name2-[1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
SMILES[2H]C([2H])([2H])c1cc(-c2cc(C(C)C)cc(C([2H])(C)C)c2)ccc1-n1c(-c2cc(C(C)C)cc(C(C)C)c2O)nc2c(-c3cc(-c4ccccc4)cc(-c4cc(-c5ccccc5)ccn4)c3)cccc21
InChIInChI=1S/C61H59N3O/c1-37(2)46-28-47(38(3)4)30-50(29-46)44-23-24-57(41(9)27-44)64-58-22-16-21-53(59(58)63-61(64)55-35-48(39(5)6)34-54(40(7)8)60(55)65)51-31-49(43-19-14-11-15-20-43)32-52(33-51)56-36-45(25-26-62-56)42-17-12-10-13-18-42/h10-40,65H,1-9H3/i9D3,37D
InChIKeyPCSFCIBWBPNMRN-HMCPCLFXSA-N
XLogP16.93
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.19
LogP ≤ 516.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol with MolForge

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Related Compounds

2-[1-[4-[3,5-bis(2-deuteriopropan-2-yl)phenyl]-2-methylphenyl]-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
CID 164701273
2-[1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol
CID 153478718
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-[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-(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-[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
2,4-ditert-butyl-6-[4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol
CID 153481862
2-[4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-phenyl-3-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
CID 153477203
2-[1-[4-(2-tert-butyl-6-phenylphenyl)-2-(trideuteriomethyl)phenyl]-4-[3-[4-(4-methylphenyl)-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
CID 153482717
4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)phenol
CID 163959784
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-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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol?
The IUPAC name of 2-[1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol (CID 153481638) is 2-[1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol.
What is the SMILES notation for 2-[1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol?
The canonical SMILES for 2-[1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol is [2H]C([2H])([2H])c1cc(-c2cc(C(C)C)cc(C([2H])(C)C)c2)ccc1-n1c(-c2cc(C(C)C)cc(C(C)C)c2O)nc2c(-c3cc(-c4ccccc4)cc(-c4cc(-c5ccccc5)ccn4)c3)cccc21.
What is the InChIKey of 2-[1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol?
The InChIKey is PCSFCIBWBPNMRN-HMCPCLFXSA-N. The full InChI is InChI=1S/C61H59N3O/c1-37(2)46-28-47(38(3)4)30-50(29-46)44-23-24-57(41(9)27-44)64-58-22-16-21-53(59(58)63-61(64)55-35-48(39(5)6)34-54(40(7)8)60(55)65)51-31-49(43-19-14-11-15-20-43)32-52(33-51)56-36-45(25-26-62-56)42-17-12-10-13-18-42/h10-40,65H,1-9H3/i9D3,37D.
What are the key properties of 2-[1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol?
2-[1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol has a molecular weight of 854.19 g/mol, XLogP of 16.93, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol is sourced from PubChem (CID 153481638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).