2,4-ditert-butyl-6-[1-[2,6-di(propan-2-yl)phenyl]-4-[3-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol

C50H53N3O — CID 140831966

IUPAC2,4-ditert-butyl-6-[1-[2,6-di(propan-2-yl)phenyl]-4-[3-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
SMILESCC(C)c1cccc(C(C)C)c1-n1c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)nc2c(-c3cccc(-c4cc(-c5ccccc5)ccn4)c3)cccc21
InChIInChI=1S/C50H53N3O/c1-31(2)38-21-15-22-39(32(3)4)46(38)53-44-24-16-23-40(35-19-14-20-36(27-35)43-28-34(25-26-51-43)33-17-12-11-13-18-33)45(44)52-48(53)41-29-37(49(5,6)7)30-42(47(41)54)50(8,9)10/h11-32,54H,1-10H3
InChIKeyVYMYXJRRDGIHQU-UHFFFAOYSA-N
MW711.99 g/mol
LogP13.64
Rot. Bonds7

About 2,4-ditert-butyl-6-[1-[2,6-di(propan-2-yl)phenyl]-4-[3-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol

2,4-ditert-butyl-6-[1-[2,6-di(propan-2-yl)phenyl]-4-[3-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol (PubChem CID 140831966) has the molecular formula C50H53N3O and a molecular weight of 711.99 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[1-[2,6-di(propan-2-yl)phenyl]-4-[3-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[1-[2,6-di(propan-2-yl)phenyl]-4-[3-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
PubChem CID140831966
Molecular FormulaC50H53N3O
Molecular Weight711.99 g/mol
Exact Mass711.42
IUPAC Name2,4-ditert-butyl-6-[1-[2,6-di(propan-2-yl)phenyl]-4-[3-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
SMILESCC(C)c1cccc(C(C)C)c1-n1c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)nc2c(-c3cccc(-c4cc(-c5ccccc5)ccn4)c3)cccc21
InChIInChI=1S/C50H53N3O/c1-31(2)38-21-15-22-39(32(3)4)46(38)53-44-24-16-23-40(35-19-14-20-36(27-35)43-28-34(25-26-51-43)33-17-12-11-13-18-33)45(44)52-48(53)41-29-37(49(5,6)7)30-42(47(41)54)50(8,9)10/h11-32,54H,1-10H3
InChIKeyVYMYXJRRDGIHQU-UHFFFAOYSA-N
XLogP13.64
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.99
LogP ≤ 513.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-ditert-butyl-6-[1-(2,6-diphenylphenyl)-4-[3-(4-phenylphenyl)-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
CID 140832886
2,4-ditert-butyl-6-[1-(2-phenylphenyl)-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
CID 140833221
2,4-ditert-butyl-6-[1-(2-phenylphenyl)-4-[3-phenyl-5-[4-(4-propan-2-ylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol
CID 167332447
2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[4-(3-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol
CID 153476868
2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-(2,4-diphenylphenyl)benzimidazol-2-yl]phenol
CID 140833244
2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[4-(2-deuteriopropan-2-yl)-2,5-diphenylphenyl]benzimidazol-2-yl]phenol
CID 153477040
2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenyl-6-propan-2-ylphenyl)-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)benzene-6-id-1-yl]benzimidazol-2-yl]phenol;platinum
CID 171752442
2,4-ditert-butyl-6-[4-(3-tert-butyl-5-isoquinolin-1-ylphenyl)-1-(2-phenyl-6-propan-2-ylphenyl)benzimidazol-2-yl]phenol
CID 140831980
2,4-ditert-butyl-6-[1-(4-tert-butyl-2,5-diphenylphenyl)-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol
CID 153477910
2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[3-(2-deuteriopropan-2-yl)-5-phenylphenyl]benzimidazol-2-yl]phenol
CID 153478260
2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol;platinum
CID 176722900
2,4-ditert-butyl-6-[1-methyl-4-[3-(2-phenylpropan-2-yl)-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
CID 164743078

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[1-[2,6-di(propan-2-yl)phenyl]-4-[3-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[1-[2,6-di(propan-2-yl)phenyl]-4-[3-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol (CID 140831966) is 2,4-ditert-butyl-6-[1-[2,6-di(propan-2-yl)phenyl]-4-[3-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[1-[2,6-di(propan-2-yl)phenyl]-4-[3-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[1-[2,6-di(propan-2-yl)phenyl]-4-[3-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol is CC(C)c1cccc(C(C)C)c1-n1c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)nc2c(-c3cccc(-c4cc(-c5ccccc5)ccn4)c3)cccc21.
What is the InChIKey of 2,4-ditert-butyl-6-[1-[2,6-di(propan-2-yl)phenyl]-4-[3-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol?
The InChIKey is VYMYXJRRDGIHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H53N3O/c1-31(2)38-21-15-22-39(32(3)4)46(38)53-44-24-16-23-40(35-19-14-20-36(27-35)43-28-34(25-26-51-43)33-17-12-11-13-18-33)45(44)52-48(53)41-29-37(49(5,6)7)30-42(47(41)54)50(8,9)10/h11-32,54H,1-10H3.
What are the key properties of 2,4-ditert-butyl-6-[1-[2,6-di(propan-2-yl)phenyl]-4-[3-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol?
2,4-ditert-butyl-6-[1-[2,6-di(propan-2-yl)phenyl]-4-[3-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol has a molecular weight of 711.99 g/mol, XLogP of 13.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[1-[2,6-di(propan-2-yl)phenyl]-4-[3-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 140831966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).