4-(benzimidazolo[1,2-a]benzimidazol-5-yl)cyclohexa-3,5-diene-1,2-diimine

C19H13N5 — CID 144936375

IUPAC4-(benzimidazolo[1,2-a]benzimidazol-5-yl)cyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1/C=C(n2c3ccccc3n3c4ccccc4nc23)C=C/C1=N\[H]
InChIInChI=1S/C19H13N5/c20-13-10-9-12(11-14(13)21)23-17-7-3-4-8-18(17)24-16-6-2-1-5-15(16)22-19(23)24/h1-11,20-21H/b20-13+,21-14-
InChIKeyWBHIXTDSBMKZHP-NAWSQEDCSA-N
MW311.35 g/mol
LogP3.89
Rot. Bonds1

About 4-(benzimidazolo[1,2-a]benzimidazol-5-yl)cyclohexa-3,5-diene-1,2-diimine

4-(benzimidazolo[1,2-a]benzimidazol-5-yl)cyclohexa-3,5-diene-1,2-diimine (PubChem CID 144936375) has the molecular formula C19H13N5 and a molecular weight of 311.35 g/mol. Its IUPAC name is 4-(benzimidazolo[1,2-a]benzimidazol-5-yl)cyclohexa-3,5-diene-1,2-diimine.

Molecular Properties

Compound Name4-(benzimidazolo[1,2-a]benzimidazol-5-yl)cyclohexa-3,5-diene-1,2-diimine
PubChem CID144936375
Molecular FormulaC19H13N5
Molecular Weight311.35 g/mol
Exact Mass311.12
IUPAC Name4-(benzimidazolo[1,2-a]benzimidazol-5-yl)cyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1/C=C(n2c3ccccc3n3c4ccccc4nc23)C=C/C1=N\[H]
InChIInChI=1S/C19H13N5/c20-13-10-9-12(11-14(13)21)23-17-7-3-4-8-18(17)24-16-6-2-1-5-15(16)22-19(23)24/h1-11,20-21H/b20-13+,21-14-
InChIKeyWBHIXTDSBMKZHP-NAWSQEDCSA-N
XLogP3.89
TPSA69.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-(2-methylphenyl)benzimidazolo[1,2-a]benzimidazole
CID 122468410
5-[2,6-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]benzimidazolo[1,2-a]benzimidazole
CID 135248633
5-[4-(4-phenylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazole
CID 170284536
5-(1H-benzimidazol-2-yl)benzimidazolo[1,2-a]benzimidazole
CID 121299899
2-(benzimidazolo[1,2-a]benzimidazol-5-yl)benzene-1,3-dicarbonitrile
CID 122592030
5-[2-(1,2-dimethylcyclopropyl)phenyl]benzimidazolo[1,2-a]benzimidazole;ethane
CID 145320681
12,27-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-8,15,23,30-tetrazaheptacyclo[21.7.0.02,7.08,16.09,14.017,22.024,29]triaconta-1(30),2,4,6,9(14),10,12,15,17,19,21,24(29),25,27-tetradecaene
CID 130450199
2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5-phenyl-1,3,4-oxadiazole
CID 126749781
5-[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-4,5-bis(benzotriazol-2-yl)phenyl]benzimidazolo[1,2-a]benzimidazole;methane
CID 158374242
5-dibenzofuran-1-ylbenzimidazolo[1,2-a]benzimidazole
CID 121420234
5-(6-chloro-3-pyridinyl)benzimidazolo[1,2-a]benzimidazole
CID 146255606
4,17-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene
CID 139484173

Frequently Asked Questions

What is the IUPAC name of 4-(benzimidazolo[1,2-a]benzimidazol-5-yl)cyclohexa-3,5-diene-1,2-diimine?
The IUPAC name of 4-(benzimidazolo[1,2-a]benzimidazol-5-yl)cyclohexa-3,5-diene-1,2-diimine (CID 144936375) is 4-(benzimidazolo[1,2-a]benzimidazol-5-yl)cyclohexa-3,5-diene-1,2-diimine.
What is the SMILES notation for 4-(benzimidazolo[1,2-a]benzimidazol-5-yl)cyclohexa-3,5-diene-1,2-diimine?
The canonical SMILES for 4-(benzimidazolo[1,2-a]benzimidazol-5-yl)cyclohexa-3,5-diene-1,2-diimine is [H]/N=C1/C=C(n2c3ccccc3n3c4ccccc4nc23)C=C/C1=N\[H].
What is the InChIKey of 4-(benzimidazolo[1,2-a]benzimidazol-5-yl)cyclohexa-3,5-diene-1,2-diimine?
The InChIKey is WBHIXTDSBMKZHP-NAWSQEDCSA-N. The full InChI is InChI=1S/C19H13N5/c20-13-10-9-12(11-14(13)21)23-17-7-3-4-8-18(17)24-16-6-2-1-5-15(16)22-19(23)24/h1-11,20-21H/b20-13+,21-14-.
What are the key properties of 4-(benzimidazolo[1,2-a]benzimidazol-5-yl)cyclohexa-3,5-diene-1,2-diimine?
4-(benzimidazolo[1,2-a]benzimidazol-5-yl)cyclohexa-3,5-diene-1,2-diimine has a molecular weight of 311.35 g/mol, XLogP of 3.89, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzimidazolo[1,2-a]benzimidazol-5-yl)cyclohexa-3,5-diene-1,2-diimine is sourced from PubChem (CID 144936375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).