2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-(3-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol

C55H55N3O — CID 176593595

IUPAC2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-(3-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol
SMILES[2H]C([2H])([2H])C(c1cccc(-c2nc3c(-c4cc(-c5cc(-c6ccc(C)cc6)ccn5)cc(C(C)(C)C)c4)cccc3n2-c2ccc(-c3ccccc3)c(C(C)(C)C)c2)c1O)(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C55H55N3O/c1-35-22-24-36(25-23-35)38-28-29-56-48(33-38)40-30-39(31-41(32-40)53(2,3)4)44-18-15-21-49-50(44)57-52(45-19-14-20-46(51(45)59)54(5,6)7)58(49)42-26-27-43(37-16-12-11-13-17-37)47(34-42)55(8,9)10/h11-34,59H,1-10H3/i5D3,6D3,7D3
InChIKeySWJJULKYJSUPIV-SUJHKIPASA-N
MW783.12 g/mol
LogP14.66
Rot. Bonds6

About 2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-(3-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol

2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-(3-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol (PubChem CID 176593595) has the molecular formula C55H55N3O and a molecular weight of 783.12 g/mol. Its IUPAC name is 2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-(3-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol.

Molecular Properties

Compound Name2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-(3-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol
PubChem CID176593595
Molecular FormulaC55H55N3O
Molecular Weight783.12 g/mol
Exact Mass782.49
IUPAC Name2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-(3-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol
SMILES[2H]C([2H])([2H])C(c1cccc(-c2nc3c(-c4cc(-c5cc(-c6ccc(C)cc6)ccn5)cc(C(C)(C)C)c4)cccc3n2-c2ccc(-c3ccccc3)c(C(C)(C)C)c2)c1O)(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C55H55N3O/c1-35-22-24-36(25-23-35)38-28-29-56-48(33-38)40-30-39(31-41(32-40)53(2,3)4)44-18-15-21-49-50(44)57-52(45-19-14-20-46(51(45)59)54(5,6)7)58(49)42-26-27-43(37-16-12-11-13-17-37)47(34-42)55(8,9)10/h11-34,59H,1-10H3/i5D3,6D3,7D3
InChIKeySWJJULKYJSUPIV-SUJHKIPASA-N
XLogP14.66
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.12
LogP ≤ 514.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-(3-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol with MolForge

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Related Compounds

2-[1-(3-tert-butyl-4-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-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol
CID 153478810
2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]benzene-6-id-1-yl]-1-(3-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol;platinum
CID 176593594
2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-(3-methyl-4-phenylphenyl)benzimidazol-2-yl]phenol
CID 163602348
2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol
CID 176593520
2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-[3-(2-deuteriopropan-2-yl)-4-phenylphenyl]benzimidazol-2-yl]-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol
CID 153480046
2,4-ditert-butyl-6-[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-phenyl-3-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol
CID 167332576
2,4-ditert-butyl-6-[1-[4-phenyl-3-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol
CID 153478141
2-[1-[4-(2-tert-butylphenyl)phenyl]-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
CID 153476141
2-[4-[3-[4-[3,5-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]-5-phenylphenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-6-tert-butylphenol
CID 176593323
2-tert-butyl-6-[1-(2-tert-butyl-4-phenylphenyl)-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
CID 176593288
2-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-(3-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]phenol
CID 153481486
2-[4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-[3-(2-deuteriopropan-2-yl)-4-phenylphenyl]benzimidazol-2-yl]-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol
CID 153480968

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-(3-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol?
The IUPAC name of 2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-(3-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol (CID 176593595) is 2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-(3-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol.
What is the SMILES notation for 2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-(3-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol?
The canonical SMILES for 2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-(3-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol is [2H]C([2H])([2H])C(c1cccc(-c2nc3c(-c4cc(-c5cc(-c6ccc(C)cc6)ccn5)cc(C(C)(C)C)c4)cccc3n2-c2ccc(-c3ccccc3)c(C(C)(C)C)c2)c1O)(C([2H])([2H])[2H])C([2H])([2H])[2H].
What is the InChIKey of 2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-(3-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol?
The InChIKey is SWJJULKYJSUPIV-SUJHKIPASA-N. The full InChI is InChI=1S/C55H55N3O/c1-35-22-24-36(25-23-35)38-28-29-56-48(33-38)40-30-39(31-41(32-40)53(2,3)4)44-18-15-21-49-50(44)57-52(45-19-14-20-46(51(45)59)54(5,6)7)58(49)42-26-27-43(37-16-12-11-13-17-37)47(34-42)55(8,9)10/h11-34,59H,1-10H3/i5D3,6D3,7D3.
What are the key properties of 2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-(3-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol?
2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-(3-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol has a molecular weight of 783.12 g/mol, XLogP of 14.66, 6 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-(4-methylphenyl)-2-pyridinyl]phenyl]-1-(3-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol is sourced from PubChem (CID 176593595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).