2-[3-[(4-tert-butylphenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-phenylphenyl)ethanone

C32H31N3O — CID 4022529

IUPAC2-[3-[(4-tert-butylphenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-phenylphenyl)ethanone
SMILES[H]/N=c1\n(CC(=O)c2ccc(-c3ccccc3)cc2)c2ccccc2n1Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C32H31N3O/c1-32(2,3)27-19-13-23(14-20-27)21-34-28-11-7-8-12-29(28)35(31(34)33)22-30(36)26-17-15-25(16-18-26)24-9-5-4-6-10-24/h4-20,33H,21-22H2,1-3H3/b33-31-
InChIKeyUFLDZLKEKWGTQH-FPODKLOTSA-N
MW473.62 g/mol
LogP6.82
Rot. Bonds6

About 2-[3-[(4-tert-butylphenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-phenylphenyl)ethanone

2-[3-[(4-tert-butylphenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-phenylphenyl)ethanone (PubChem CID 4022529) has the molecular formula C32H31N3O and a molecular weight of 473.62 g/mol. Its IUPAC name is 2-[3-[(4-tert-butylphenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-phenylphenyl)ethanone.

Molecular Properties

Compound Name2-[3-[(4-tert-butylphenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-phenylphenyl)ethanone
PubChem CID4022529
Molecular FormulaC32H31N3O
Molecular Weight473.62 g/mol
Exact Mass473.25
IUPAC Name2-[3-[(4-tert-butylphenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-phenylphenyl)ethanone
SMILES[H]/N=c1\n(CC(=O)c2ccc(-c3ccccc3)cc2)c2ccccc2n1Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C32H31N3O/c1-32(2,3)27-19-13-23(14-20-27)21-34-28-11-7-8-12-29(28)35(31(34)33)22-30(36)26-17-15-25(16-18-26)24-9-5-4-6-10-24/h4-20,33H,21-22H2,1-3H3/b33-31-
InChIKeyUFLDZLKEKWGTQH-FPODKLOTSA-N
XLogP6.82
TPSA50.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-tert-butylphenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-phenylphenyl)ethanone?
The IUPAC name of 2-[3-[(4-tert-butylphenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-phenylphenyl)ethanone (CID 4022529) is 2-[3-[(4-tert-butylphenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-phenylphenyl)ethanone.
What is the SMILES notation for 2-[3-[(4-tert-butylphenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-phenylphenyl)ethanone?
The canonical SMILES for 2-[3-[(4-tert-butylphenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-phenylphenyl)ethanone is [H]/N=c1\n(CC(=O)c2ccc(-c3ccccc3)cc2)c2ccccc2n1Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[3-[(4-tert-butylphenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-phenylphenyl)ethanone?
The InChIKey is UFLDZLKEKWGTQH-FPODKLOTSA-N. The full InChI is InChI=1S/C32H31N3O/c1-32(2,3)27-19-13-23(14-20-27)21-34-28-11-7-8-12-29(28)35(31(34)33)22-30(36)26-17-15-25(16-18-26)24-9-5-4-6-10-24/h4-20,33H,21-22H2,1-3H3/b33-31-.
What are the key properties of 2-[3-[(4-tert-butylphenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-phenylphenyl)ethanone?
2-[3-[(4-tert-butylphenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-phenylphenyl)ethanone has a molecular weight of 473.62 g/mol, XLogP of 6.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-tert-butylphenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-phenylphenyl)ethanone is sourced from PubChem (CID 4022529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).