4-[2-(1H-benzimidazol-2-yl)phenyl]imino-2,6-ditert-butylcyclohexa-2,5-dien-1-one

C27H29N3O — CID 3110761

IUPAC4-[2-(1H-benzimidazol-2-yl)phenyl]imino-2,6-ditert-butylcyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=Nc2ccccc2-c2nc3ccccc3[nH]2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C27H29N3O/c1-26(2,3)19-15-17(16-20(24(19)31)27(4,5)6)28-21-12-8-7-11-18(21)25-29-22-13-9-10-14-23(22)30-25/h7-16H,1-6H3,(H,29,30)
InChIKeyKEZPDAVVGVYFHV-UHFFFAOYSA-N
MW411.55 g/mol
LogP6.83
Rot. Bonds2

About 4-[2-(1H-benzimidazol-2-yl)phenyl]imino-2,6-ditert-butylcyclohexa-2,5-dien-1-one

4-[2-(1H-benzimidazol-2-yl)phenyl]imino-2,6-ditert-butylcyclohexa-2,5-dien-1-one (PubChem CID 3110761) has the molecular formula C27H29N3O and a molecular weight of 411.55 g/mol. Its IUPAC name is 4-[2-(1H-benzimidazol-2-yl)phenyl]imino-2,6-ditert-butylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-[2-(1H-benzimidazol-2-yl)phenyl]imino-2,6-ditert-butylcyclohexa-2,5-dien-1-one
PubChem CID3110761
Molecular FormulaC27H29N3O
Molecular Weight411.55 g/mol
Exact Mass411.23
IUPAC Name4-[2-(1H-benzimidazol-2-yl)phenyl]imino-2,6-ditert-butylcyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=Nc2ccccc2-c2nc3ccccc3[nH]2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C27H29N3O/c1-26(2,3)19-15-17(16-20(24(19)31)27(4,5)6)28-21-12-8-7-11-18(21)25-29-22-13-9-10-14-23(22)30-25/h7-16H,1-6H3,(H,29,30)
InChIKeyKEZPDAVVGVYFHV-UHFFFAOYSA-N
XLogP6.83
TPSA58.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-2,5-dimethylphenyl)-1H-benzimidazole
CID 168554186
N'-[2-(1H-benzimidazol-2-yl)phenyl]sulfonyl-N,N-dimethylmethanimidamide
CID 139084043
N'-[2-(1H-benzimidazol-2-yl)phenyl]-2-chloroethanimidamide
CID 169365402
bis(2-(1H-benzimidazol-2-yl)phenolate);cobalt(2+)
CID 139068471
copper bis(2-(1H-benzimidazol-2-yl)phenolate)
CID 134105250
(1Z,3E)-5-[2-(1H-benzimidazol-2-yl)phenyl]iminopenta-1,3-dien-1-amine
CID 121287803
2-(1H-benzimidazol-2-yl)aniline;dihydrochloride
CID 133057606
3-(1H-benzimidazol-2-yl)-5-tert-butyl-4-hydroxybenzoic acid
CID 141482753
2-(2,4-dimethylphenyl)-1H-benzimidazole
CID 17010591
N-[2-(1H-benzimidazol-2-yl)phenyl]acetamide
CID 5137262
N-[2-(1H-benzimidazol-2-yl)phenyl]-1-pyridin-3-ylmethanimine
CID 917406
2-[2-(3-tert-butylphenoxy)phenyl]-1H-benzimidazole
CID 168555310

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1H-benzimidazol-2-yl)phenyl]imino-2,6-ditert-butylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-[2-(1H-benzimidazol-2-yl)phenyl]imino-2,6-ditert-butylcyclohexa-2,5-dien-1-one (CID 3110761) is 4-[2-(1H-benzimidazol-2-yl)phenyl]imino-2,6-ditert-butylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-[2-(1H-benzimidazol-2-yl)phenyl]imino-2,6-ditert-butylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-[2-(1H-benzimidazol-2-yl)phenyl]imino-2,6-ditert-butylcyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(=Nc2ccccc2-c2nc3ccccc3[nH]2)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 4-[2-(1H-benzimidazol-2-yl)phenyl]imino-2,6-ditert-butylcyclohexa-2,5-dien-1-one?
The InChIKey is KEZPDAVVGVYFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O/c1-26(2,3)19-15-17(16-20(24(19)31)27(4,5)6)28-21-12-8-7-11-18(21)25-29-22-13-9-10-14-23(22)30-25/h7-16H,1-6H3,(H,29,30).
What are the key properties of 4-[2-(1H-benzimidazol-2-yl)phenyl]imino-2,6-ditert-butylcyclohexa-2,5-dien-1-one?
4-[2-(1H-benzimidazol-2-yl)phenyl]imino-2,6-ditert-butylcyclohexa-2,5-dien-1-one has a molecular weight of 411.55 g/mol, XLogP of 6.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1H-benzimidazol-2-yl)phenyl]imino-2,6-ditert-butylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 3110761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).