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

C63H71N3O — CID 153478490

IUPAC2-[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
SMILES[2H]C(C)(C)c1cc(-n2c(-c3cc(C(C)C)cc(C(C)C)c3O)nc3c(-c4cc(-c5cc(-c6ccc(C(C)(C)C)cc6)ccn5)cc(C(C)(C)C)c4)cccc32)ccc1-c1ccccc1C(C)(C)C
InChIInChI=1S/C63H71N3O/c1-38(2)43-34-53(40(5)6)59(67)54(35-43)60-65-58-49(20-18-22-57(58)66(60)48-27-28-50(52(37-48)39(3)4)51-19-16-17-21-55(51)63(13,14)15)44-31-45(33-47(32-44)62(10,11)12)56-36-42(29-30-64-56)41-23-25-46(26-24-41)61(7,8)9/h16-40,67H,1-15H3/i39D
InChIKeyHZVFFMMVMRICMW-XROWWNTBSA-N
MW887.29 g/mol
LogP17.72
Rot. Bonds9

About 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

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 (PubChem CID 153478490) has the molecular formula C63H71N3O and a molecular weight of 887.29 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID153478490
Molecular FormulaC63H71N3O
Molecular Weight887.29 g/mol
Exact Mass886.57
IUPAC Name2-[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
SMILES[2H]C(C)(C)c1cc(-n2c(-c3cc(C(C)C)cc(C(C)C)c3O)nc3c(-c4cc(-c5cc(-c6ccc(C(C)(C)C)cc6)ccn5)cc(C(C)(C)C)c4)cccc32)ccc1-c1ccccc1C(C)(C)C
InChIInChI=1S/C63H71N3O/c1-38(2)43-34-53(40(5)6)59(67)54(35-43)60-65-58-49(20-18-22-57(58)66(60)48-27-28-50(52(37-48)39(3)4)51-19-16-17-21-55(51)63(13,14)15)44-31-45(33-47(32-44)62(10,11)12)56-36-42(29-30-64-56)41-23-25-46(26-24-41)61(7,8)9/h16-40,67H,1-15H3/i39D
InChIKeyHZVFFMMVMRICMW-XROWWNTBSA-N
XLogP17.72
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.29
LogP ≤ 517.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

2-[1-[4-(2-tert-butylphenyl)-3-(2-deuteriopropan-2-yl)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-di(propan-2-yl)phenol
CID 153478642
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-(2-tert-butylphenyl)-3-(2-deuteriopropan-2-yl)phenyl]benzimidazol-2-yl]phenol
CID 153482741
2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[4-(2-tert-butylphenyl)-3-(2-deuteriopropan-2-yl)phenyl]benzimidazol-2-yl]phenol
CID 163763400
2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-(3-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
CID 153476499
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-tert-butylphenyl)-3-(2-deuteriopropan-2-yl)phenyl]-4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-propan-2-ylphenyl]benzimidazol-2-yl]phenol
CID 153477560
2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]benzene-6-id-1-yl]-1-[4-(2-tert-butylphenyl)-3-(2-deuteriopropan-2-yl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol;platinum
CID 153480863
2-[1-[4-(2-tert-butylphenyl)-3-(2-deuteriopropan-2-yl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol
CID 153479177
2-[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]-1-[3-(2-deuteriopropan-2-yl)-4-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
CID 153476467
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-[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-[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C(C)(C)c1cc(-n2c(-c3cc(C(C)C)cc(C(C)C)c3O)nc3c(-c4cc(-c5cc(-c6ccc(C(C)(C)C)cc6)ccn5)cc(C(C)(C)C)c4)cccc32)ccc1-c1ccccc1C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is HZVFFMMVMRICMW-XROWWNTBSA-N. The full InChI is InChI=1S/C63H71N3O/c1-38(2)43-34-53(40(5)6)59(67)54(35-43)60-65-58-49(20-18-22-57(58)66(60)48-27-28-50(52(37-48)39(3)4)51-19-16-17-21-55(51)63(13,14)15)44-31-45(33-47(32-44)62(10,11)12)56-36-42(29-30-64-56)41-23-25-46(26-24-41)61(7,8)9/h16-40,67H,1-15H3/i39D.
What are the key properties of 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?
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 has a molecular weight of 887.29 g/mol, XLogP of 17.72, 9 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-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 is sourced from PubChem (CID 153478490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).