bis(5,6-dimethyl-1-(pyridin-4-ylmethyl)benzimidazole);(2Z)-2-hydroxyimino-2-(4-hydroxyphenyl)acetonitrile

C38H36N8O2 — CID 139197094

IUPACbis(5,6-dimethyl-1-(pyridin-4-ylmethyl)benzimidazole);(2Z)-2-hydroxyimino-2-(4-hydroxyphenyl)acetonitrile
SMILESCc1cc2ncn(Cc3ccncc3)c2cc1C.Cc1cc2ncn(Cc3ccncc3)c2cc1C.N#C/C(=N\O)c1ccc(O)cc1
InChIInChI=1S/2C15H15N3.C8H6N2O2/c2*1-11-7-14-15(8-12(11)2)18(10-17-14)9-13-3-5-16-6-4-13;9-5-8(10-12)6-1-3-7(11)4-2-6/h2*3-8,10H,9H2,1-2H3;1-4,11-12H/b;;10-8+
InChIKeyHEVVLFBWIWFNRD-CYJLMXELSA-N
MW636.76 g/mol
LogP7.29
Rot. Bonds5

About bis(5,6-dimethyl-1-(pyridin-4-ylmethyl)benzimidazole);(2Z)-2-hydroxyimino-2-(4-hydroxyphenyl)acetonitrile

bis(5,6-dimethyl-1-(pyridin-4-ylmethyl)benzimidazole);(2Z)-2-hydroxyimino-2-(4-hydroxyphenyl)acetonitrile (PubChem CID 139197094) has the molecular formula C38H36N8O2 and a molecular weight of 636.76 g/mol. Its IUPAC name is bis(5,6-dimethyl-1-(pyridin-4-ylmethyl)benzimidazole);(2Z)-2-hydroxyimino-2-(4-hydroxyphenyl)acetonitrile.

Molecular Properties

Compound Namebis(5,6-dimethyl-1-(pyridin-4-ylmethyl)benzimidazole);(2Z)-2-hydroxyimino-2-(4-hydroxyphenyl)acetonitrile
PubChem CID139197094
Molecular FormulaC38H36N8O2
Molecular Weight636.76 g/mol
Exact Mass636.30
IUPAC Namebis(5,6-dimethyl-1-(pyridin-4-ylmethyl)benzimidazole);(2Z)-2-hydroxyimino-2-(4-hydroxyphenyl)acetonitrile
SMILESCc1cc2ncn(Cc3ccncc3)c2cc1C.Cc1cc2ncn(Cc3ccncc3)c2cc1C.N#C/C(=N\O)c1ccc(O)cc1
InChIInChI=1S/2C15H15N3.C8H6N2O2/c2*1-11-7-14-15(8-12(11)2)18(10-17-14)9-13-3-5-16-6-4-13;9-5-8(10-12)6-1-3-7(11)4-2-6/h2*3-8,10H,9H2,1-2H3;1-4,11-12H/b;;10-8+
InChIKeyHEVVLFBWIWFNRD-CYJLMXELSA-N
XLogP7.29
TPSA138.03 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.76
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(5,6-dimethyl-1-(pyridin-4-ylmethyl)benzimidazole);(2Z)-2-hydroxyimino-2-(4-hydroxyphenyl)acetonitrile?
The IUPAC name of bis(5,6-dimethyl-1-(pyridin-4-ylmethyl)benzimidazole);(2Z)-2-hydroxyimino-2-(4-hydroxyphenyl)acetonitrile (CID 139197094) is bis(5,6-dimethyl-1-(pyridin-4-ylmethyl)benzimidazole);(2Z)-2-hydroxyimino-2-(4-hydroxyphenyl)acetonitrile.
What is the SMILES notation for bis(5,6-dimethyl-1-(pyridin-4-ylmethyl)benzimidazole);(2Z)-2-hydroxyimino-2-(4-hydroxyphenyl)acetonitrile?
The canonical SMILES for bis(5,6-dimethyl-1-(pyridin-4-ylmethyl)benzimidazole);(2Z)-2-hydroxyimino-2-(4-hydroxyphenyl)acetonitrile is Cc1cc2ncn(Cc3ccncc3)c2cc1C.Cc1cc2ncn(Cc3ccncc3)c2cc1C.N#C/C(=N\O)c1ccc(O)cc1.
What is the InChIKey of bis(5,6-dimethyl-1-(pyridin-4-ylmethyl)benzimidazole);(2Z)-2-hydroxyimino-2-(4-hydroxyphenyl)acetonitrile?
The InChIKey is HEVVLFBWIWFNRD-CYJLMXELSA-N. The full InChI is InChI=1S/2C15H15N3.C8H6N2O2/c2*1-11-7-14-15(8-12(11)2)18(10-17-14)9-13-3-5-16-6-4-13;9-5-8(10-12)6-1-3-7(11)4-2-6/h2*3-8,10H,9H2,1-2H3;1-4,11-12H/b;;10-8+.
What are the key properties of bis(5,6-dimethyl-1-(pyridin-4-ylmethyl)benzimidazole);(2Z)-2-hydroxyimino-2-(4-hydroxyphenyl)acetonitrile?
bis(5,6-dimethyl-1-(pyridin-4-ylmethyl)benzimidazole);(2Z)-2-hydroxyimino-2-(4-hydroxyphenyl)acetonitrile has a molecular weight of 636.76 g/mol, XLogP of 7.29, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5,6-dimethyl-1-(pyridin-4-ylmethyl)benzimidazole);(2Z)-2-hydroxyimino-2-(4-hydroxyphenyl)acetonitrile is sourced from PubChem (CID 139197094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).