6-(1,3-dimethylbenzimidazol-3-ium-2-yl)-7-methyldibenzofuran-2-carbonitrile

C23H18N3O+ — CID 176787538

IUPAC6-(1,3-dimethylbenzimidazol-3-ium-2-yl)-7-methyldibenzofuran-2-carbonitrile
SMILESCc1ccc2c(oc3ccc(C#N)cc32)c1-c1n(C)c2ccccc2[n+]1C
InChIInChI=1S/C23H18N3O/c1-14-8-10-16-17-12-15(13-24)9-11-20(17)27-22(16)21(14)23-25(2)18-6-4-5-7-19(18)26(23)3/h4-12H,1-3H3/q+1
InChIKeyBHXQFMMXPHVUBB-UHFFFAOYSA-N
MW352.42 g/mol
LogP4.75
Rot. Bonds1

About 6-(1,3-dimethylbenzimidazol-3-ium-2-yl)-7-methyldibenzofuran-2-carbonitrile

6-(1,3-dimethylbenzimidazol-3-ium-2-yl)-7-methyldibenzofuran-2-carbonitrile (PubChem CID 176787538) has the molecular formula C23H18N3O+ and a molecular weight of 352.42 g/mol. Its IUPAC name is 6-(1,3-dimethylbenzimidazol-3-ium-2-yl)-7-methyldibenzofuran-2-carbonitrile.

Molecular Properties

Compound Name6-(1,3-dimethylbenzimidazol-3-ium-2-yl)-7-methyldibenzofuran-2-carbonitrile
PubChem CID176787538
Molecular FormulaC23H18N3O+
Molecular Weight352.42 g/mol
Exact Mass352.14
IUPAC Name6-(1,3-dimethylbenzimidazol-3-ium-2-yl)-7-methyldibenzofuran-2-carbonitrile
SMILESCc1ccc2c(oc3ccc(C#N)cc32)c1-c1n(C)c2ccccc2[n+]1C
InChIInChI=1S/C23H18N3O/c1-14-8-10-16-17-12-15(13-24)9-11-20(17)27-22(16)21(14)23-25(2)18-6-4-5-7-19(18)26(23)3/h4-12H,1-3H3/q+1
InChIKeyBHXQFMMXPHVUBB-UHFFFAOYSA-N
XLogP4.75
TPSA45.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-dimethylbenzimidazol-3-ium-2-yl)-4-methylbenzonitrile
CID 176787802
2-[7-(4,6-diphenylpyrimidin-2-yl)-3-methyldibenzofuran-4-yl]-1,3-dimethylbenzimidazol-3-ium
CID 176787901
8-methyl-9-[1-methyl-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]dibenzofuran-3-carbonitrile
CID 167388134
1-dibenzofuran-3-yl-3-methyl-2-(6-methyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)benzimidazol-3-ium
CID 169322329
2-[6-(2,6-ditert-butylpyrimidin-4-yl)-3-methyldibenzofuran-4-yl]-1,3-dimethylbenzimidazol-3-ium
CID 176787709
2-(8-tert-butyl-3-methyldibenzofuran-4-yl)-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 167338989
1-[5,7-di(propan-2-yl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-6-yl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium
CID 169322423
1,3-dimethyl-2-(2-methylnaphtho[2,3-b][1]benzofuran-3-yl)benzimidazol-3-ium
CID 176787861
7-methyl-6-(2-methyl-6-propan-2-ylisoquinolin-2-ium-1-yl)dibenzofuran-2-carbonitrile
CID 170251598
1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-3-(2,4,6-triphenylphenyl)benzimidazol-1-ium
CID 167339108
1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-3-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)benzimidazol-3-ium
CID 166563977
2-(3,7-dimethyldibenzofuran-4-yl)-1-methyl-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 168730818

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-dimethylbenzimidazol-3-ium-2-yl)-7-methyldibenzofuran-2-carbonitrile?
The IUPAC name of 6-(1,3-dimethylbenzimidazol-3-ium-2-yl)-7-methyldibenzofuran-2-carbonitrile (CID 176787538) is 6-(1,3-dimethylbenzimidazol-3-ium-2-yl)-7-methyldibenzofuran-2-carbonitrile.
What is the SMILES notation for 6-(1,3-dimethylbenzimidazol-3-ium-2-yl)-7-methyldibenzofuran-2-carbonitrile?
The canonical SMILES for 6-(1,3-dimethylbenzimidazol-3-ium-2-yl)-7-methyldibenzofuran-2-carbonitrile is Cc1ccc2c(oc3ccc(C#N)cc32)c1-c1n(C)c2ccccc2[n+]1C.
What is the InChIKey of 6-(1,3-dimethylbenzimidazol-3-ium-2-yl)-7-methyldibenzofuran-2-carbonitrile?
The InChIKey is BHXQFMMXPHVUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N3O/c1-14-8-10-16-17-12-15(13-24)9-11-20(17)27-22(16)21(14)23-25(2)18-6-4-5-7-19(18)26(23)3/h4-12H,1-3H3/q+1.
What are the key properties of 6-(1,3-dimethylbenzimidazol-3-ium-2-yl)-7-methyldibenzofuran-2-carbonitrile?
6-(1,3-dimethylbenzimidazol-3-ium-2-yl)-7-methyldibenzofuran-2-carbonitrile has a molecular weight of 352.42 g/mol, XLogP of 4.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-dimethylbenzimidazol-3-ium-2-yl)-7-methyldibenzofuran-2-carbonitrile is sourced from PubChem (CID 176787538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).