1-methyl-3-phenyl-[1]benzofuro[3,2-f]benzimidazol-1-ium-7-carbonitrile

C21H14N3O+ — CID 176802375

IUPAC1-methyl-3-phenyl-[1]benzofuro[3,2-f]benzimidazol-1-ium-7-carbonitrile
SMILESC[n+]1cn(-c2ccccc2)c2cc3c(cc21)oc1cc(C#N)ccc13
InChIInChI=1S/C21H14N3O/c1-23-13-24(15-5-3-2-4-6-15)19-10-17-16-8-7-14(12-22)9-20(16)25-21(17)11-18(19)23/h2-11,13H,1H3/q+1
InChIKeyXHMXOGQOHKEWBN-UHFFFAOYSA-N
MW324.36 g/mol
LogP4.23
Rot. Bonds1

About 1-methyl-3-phenyl-[1]benzofuro[3,2-f]benzimidazol-1-ium-7-carbonitrile

1-methyl-3-phenyl-[1]benzofuro[3,2-f]benzimidazol-1-ium-7-carbonitrile (PubChem CID 176802375) has the molecular formula C21H14N3O+ and a molecular weight of 324.36 g/mol. Its IUPAC name is 1-methyl-3-phenyl-[1]benzofuro[3,2-f]benzimidazol-1-ium-7-carbonitrile.

Molecular Properties

Compound Name1-methyl-3-phenyl-[1]benzofuro[3,2-f]benzimidazol-1-ium-7-carbonitrile
PubChem CID176802375
Molecular FormulaC21H14N3O+
Molecular Weight324.36 g/mol
Exact Mass324.11
IUPAC Name1-methyl-3-phenyl-[1]benzofuro[3,2-f]benzimidazol-1-ium-7-carbonitrile
SMILESC[n+]1cn(-c2ccccc2)c2cc3c(cc21)oc1cc(C#N)ccc13
InChIInChI=1S/C21H14N3O/c1-23-13-24(15-5-3-2-4-6-15)19-10-17-16-8-7-14(12-22)9-20(16)25-21(17)11-18(19)23/h2-11,13H,1H3/q+1
InChIKeyXHMXOGQOHKEWBN-UHFFFAOYSA-N
XLogP4.23
TPSA45.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 54.23
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

4-(3-methylbenzimidazol-3-ium-1-yl)benzonitrile
CID 86626225
7-[3-(4-cyanophenyl)-5-(4-phenylphenyl)phenyl]dibenzofuran-3-carbonitrile
CID 176994445
7-bromodibenzofuran-3-carbonitrile;3,7-dibromodibenzofuran
CID 160842363
7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile
CID 139522762
8-(6,9-diphenylcarbazol-3-yl)dibenzofuran-2-carbonitrile
CID 135136147
4-([1]benzofuro[3,2-b]carbazol-11-yl)-3-[2-([1]benzofuro[3,2-b]carbazol-11-yl)-5-cyanophenyl]benzonitrile
CID 129300231
6,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 170251162
9-(8-carbazol-9-yldibenzofuran-2-yl)carbazole-3,6-dicarbonitrile
CID 118396755
9-[8-(3-cyanocarbazol-9-yl)dibenzofuran-2-yl]carbazole-3-carbonitrile
CID 118386470
3-[2-([1]benzofuro[2,3-b]carbazol-7-yl)-5-cyanophenyl]-4-carbazol-9-ylbenzonitrile
CID 129300202
4-[10-[7-(4-cyanophenyl)-[1]benzofuro[2,3-b]carbazol-10-yl]-[1]benzofuro[2,3-b]carbazol-7-yl]benzonitrile
CID 134223410
4-[4-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-3-methylbenzonitrile
CID 122435784

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-phenyl-[1]benzofuro[3,2-f]benzimidazol-1-ium-7-carbonitrile?
The IUPAC name of 1-methyl-3-phenyl-[1]benzofuro[3,2-f]benzimidazol-1-ium-7-carbonitrile (CID 176802375) is 1-methyl-3-phenyl-[1]benzofuro[3,2-f]benzimidazol-1-ium-7-carbonitrile.
What is the SMILES notation for 1-methyl-3-phenyl-[1]benzofuro[3,2-f]benzimidazol-1-ium-7-carbonitrile?
The canonical SMILES for 1-methyl-3-phenyl-[1]benzofuro[3,2-f]benzimidazol-1-ium-7-carbonitrile is C[n+]1cn(-c2ccccc2)c2cc3c(cc21)oc1cc(C#N)ccc13.
What is the InChIKey of 1-methyl-3-phenyl-[1]benzofuro[3,2-f]benzimidazol-1-ium-7-carbonitrile?
The InChIKey is XHMXOGQOHKEWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N3O/c1-23-13-24(15-5-3-2-4-6-15)19-10-17-16-8-7-14(12-22)9-20(16)25-21(17)11-18(19)23/h2-11,13H,1H3/q+1.
What are the key properties of 1-methyl-3-phenyl-[1]benzofuro[3,2-f]benzimidazol-1-ium-7-carbonitrile?
1-methyl-3-phenyl-[1]benzofuro[3,2-f]benzimidazol-1-ium-7-carbonitrile has a molecular weight of 324.36 g/mol, XLogP of 4.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-phenyl-[1]benzofuro[3,2-f]benzimidazol-1-ium-7-carbonitrile is sourced from PubChem (CID 176802375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).