2-[1-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol

C62H69N3O — CID 176722923

IUPAC2-[1-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol
SMILES[2H]C(C)(C)c1cc(-c2nc3c(-c4cc(-c5cc(-c6ccc(C(C)(C)C)cc6)ccn5)cc(C(C)(C)C)c4)cccc3n2-c2ccc(-c3c(C([2H])(C)C)cccc3C([2H])(C)C)cc2)c(O)c(C([2H])(C)C)c1
InChIInChI=1S/C62H69N3O/c1-37(2)44-34-53(40(7)8)59(66)54(35-44)60-64-58-52(19-16-20-56(58)65(60)49-27-23-42(24-28-49)57-50(38(3)4)17-15-18-51(57)39(5)6)45-31-46(33-48(32-45)62(12,13)14)55-36-43(29-30-63-55)41-21-25-47(26-22-41)61(9,10)11/h15-40,66H,1-14H3/i37D,38D,39D,40D
InChIKeyIPMZCJVRTBJCIF-NQCZXQHESA-N
MW876.28 g/mol
LogP17.55
Rot. Bonds10

About 2-[1-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol

2-[1-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol (PubChem CID 176722923) has the molecular formula C62H69N3O and a molecular weight of 876.28 g/mol. Its IUPAC name is 2-[1-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol.

Molecular Properties

Compound Name2-[1-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol
PubChem CID176722923
Molecular FormulaC62H69N3O
Molecular Weight876.28 g/mol
Exact Mass875.57
IUPAC Name2-[1-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol
SMILES[2H]C(C)(C)c1cc(-c2nc3c(-c4cc(-c5cc(-c6ccc(C(C)(C)C)cc6)ccn5)cc(C(C)(C)C)c4)cccc3n2-c2ccc(-c3c(C([2H])(C)C)cccc3C([2H])(C)C)cc2)c(O)c(C([2H])(C)C)c1
InChIInChI=1S/C62H69N3O/c1-37(2)44-34-53(40(7)8)59(66)54(35-44)60-64-58-52(19-16-20-56(58)65(60)49-27-23-42(24-28-49)57-50(38(3)4)17-15-18-51(57)39(5)6)45-31-46(33-48(32-45)62(12,13)14)55-36-43(29-30-63-55)41-21-25-47(26-22-41)61(9,10)11/h15-40,66H,1-14H3/i37D,38D,39D,40D
InChIKeyIPMZCJVRTBJCIF-NQCZXQHESA-N
XLogP17.55
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.28
LogP ≤ 517.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[1-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol with MolForge

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Related Compounds

2-[1-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol
CID 176723043
2-[1-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol
CID 176723049
2-[1-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol
CID 176723075
2-[1-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-ditert-butylphenol
CID 176722955
2-[1-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
CID 176723000
2-[1-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-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-ditert-butylphenol
CID 176722887
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
2-[4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-tert-butylphenyl)-3-(2-deuteriopropan-2-yl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
CID 153478490
2-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[3-(2-deuteriopropan-2-yl)-5-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
CID 153477741
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-[4-(2-tert-butylphenyl)-3-(2-deuteriopropan-2-yl)phenyl]-4-[3-[4-(4-methylphenyl)-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol
CID 153479015
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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol?
The IUPAC name of 2-[1-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol (CID 176722923) is 2-[1-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol.
What is the SMILES notation for 2-[1-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol?
The canonical SMILES for 2-[1-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol is [2H]C(C)(C)c1cc(-c2nc3c(-c4cc(-c5cc(-c6ccc(C(C)(C)C)cc6)ccn5)cc(C(C)(C)C)c4)cccc3n2-c2ccc(-c3c(C([2H])(C)C)cccc3C([2H])(C)C)cc2)c(O)c(C([2H])(C)C)c1.
What is the InChIKey of 2-[1-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol?
The InChIKey is IPMZCJVRTBJCIF-NQCZXQHESA-N. The full InChI is InChI=1S/C62H69N3O/c1-37(2)44-34-53(40(7)8)59(66)54(35-44)60-64-58-52(19-16-20-56(58)65(60)49-27-23-42(24-28-49)57-50(38(3)4)17-15-18-51(57)39(5)6)45-31-46(33-48(32-45)62(12,13)14)55-36-43(29-30-63-55)41-21-25-47(26-22-41)61(9,10)11/h15-40,66H,1-14H3/i37D,38D,39D,40D.
What are the key properties of 2-[1-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol?
2-[1-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol has a molecular weight of 876.28 g/mol, XLogP of 17.55, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol is sourced from PubChem (CID 176722923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).