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2-[1-(2-tert-butyl-4-phenylphenyl)-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol

C52H49N3O — CID 153476664

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[1-(2-tert-butyl-4-phenylphenyl)-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
SMILESCc1cc(C)c(O)c(-c2nc3c(-c4cc(-c5cc(-c6ccccc6)ccn5)cc(C(C)(C)C)c4)cccc3n2-c2ccc(-c3ccccc3)cc2C(C)(C)C)c1
InChIInChI=1S/C52H49N3O/c1-33-26-34(2)49(56)43(27-33)50-54-48-42(20-15-21-47(48)55(50)46-23-22-37(31-44(46)52(6,7)8)35-16-11-9-12-17-35)39-28-40(30-41(29-39)51(3,4)5)45-32-38(24-25-53-45)36-18-13-10-14-19-36/h9-32,56H,1-8H3
InChIKeyNOPLVPSMSCLEBK-UHFFFAOYSA-N
MW731.98 g/mol
LogP13.67
Rot. Bonds6

About 2-[1-(2-tert-butyl-4-phenylphenyl)-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol

2-[1-(2-tert-butyl-4-phenylphenyl)-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol (PubChem CID 153476664) has the molecular formula C52H49N3O and a molecular weight of 731.98 g/mol. Its IUPAC name is 2-[1-(2-tert-butyl-4-phenylphenyl)-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol.

Molecular Properties

Compound Name2-[1-(2-tert-butyl-4-phenylphenyl)-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
PubChem CID153476664
Molecular FormulaC52H49N3O
Molecular Weight731.98 g/mol
Exact Mass731.39
IUPAC Name2-[1-(2-tert-butyl-4-phenylphenyl)-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
SMILESCc1cc(C)c(O)c(-c2nc3c(-c4cc(-c5cc(-c6ccccc6)ccn5)cc(C(C)(C)C)c4)cccc3n2-c2ccc(-c3ccccc3)cc2C(C)(C)C)c1
InChIInChI=1S/C52H49N3O/c1-33-26-34(2)49(56)43(27-33)50-54-48-42(20-15-21-47(48)55(50)46-23-22-37(31-44(46)52(6,7)8)35-16-11-9-12-17-35)39-28-40(30-41(29-39)51(3,4)5)45-32-38(24-25-53-45)36-18-13-10-14-19-36/h9-32,56H,1-8H3
InChIKeyNOPLVPSMSCLEBK-UHFFFAOYSA-N
XLogP13.67
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.98
LogP ≤ 513.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-tert-butyl-4-phenylphenyl)-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol?
The IUPAC name of 2-[1-(2-tert-butyl-4-phenylphenyl)-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol (CID 153476664) is 2-[1-(2-tert-butyl-4-phenylphenyl)-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol.
What is the SMILES notation for 2-[1-(2-tert-butyl-4-phenylphenyl)-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol?
The canonical SMILES for 2-[1-(2-tert-butyl-4-phenylphenyl)-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol is Cc1cc(C)c(O)c(-c2nc3c(-c4cc(-c5cc(-c6ccccc6)ccn5)cc(C(C)(C)C)c4)cccc3n2-c2ccc(-c3ccccc3)cc2C(C)(C)C)c1.
What is the InChIKey of 2-[1-(2-tert-butyl-4-phenylphenyl)-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol?
The InChIKey is NOPLVPSMSCLEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H49N3O/c1-33-26-34(2)49(56)43(27-33)50-54-48-42(20-15-21-47(48)55(50)46-23-22-37(31-44(46)52(6,7)8)35-16-11-9-12-17-35)39-28-40(30-41(29-39)51(3,4)5)45-32-38(24-25-53-45)36-18-13-10-14-19-36/h9-32,56H,1-8H3.
What are the key properties of 2-[1-(2-tert-butyl-4-phenylphenyl)-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol?
2-[1-(2-tert-butyl-4-phenylphenyl)-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol has a molecular weight of 731.98 g/mol, XLogP of 13.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-tert-butyl-4-phenylphenyl)-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol is sourced from PubChem (CID 153476664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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