7-methyl-6-(1-methyl-3-phenylimidazol-1-ium-2-yl)-4-naphthalen-2-yldibenzofuran-3-carbonitrile

C34H24N3O+ — CID 164849873

IUPAC7-methyl-6-(1-methyl-3-phenylimidazol-1-ium-2-yl)-4-naphthalen-2-yldibenzofuran-3-carbonitrile
SMILESCc1ccc2c(oc3c(-c4ccc5ccccc5c4)c(C#N)ccc32)c1-c1n(-c2ccccc2)cc[n+]1C
InChIInChI=1S/C34H24N3O/c1-22-12-16-28-29-17-15-26(21-35)31(25-14-13-23-8-6-7-9-24(23)20-25)33(29)38-32(28)30(22)34-36(2)18-19-37(34)27-10-4-3-5-11-27/h3-20H,1-2H3/q+1
InChIKeyWUVNVASQGNWUOX-UHFFFAOYSA-N
MW490.59 g/mol
LogP7.87
Rot. Bonds3

About 7-methyl-6-(1-methyl-3-phenylimidazol-1-ium-2-yl)-4-naphthalen-2-yldibenzofuran-3-carbonitrile

7-methyl-6-(1-methyl-3-phenylimidazol-1-ium-2-yl)-4-naphthalen-2-yldibenzofuran-3-carbonitrile (PubChem CID 164849873) has the molecular formula C34H24N3O+ and a molecular weight of 490.59 g/mol. Its IUPAC name is 7-methyl-6-(1-methyl-3-phenylimidazol-1-ium-2-yl)-4-naphthalen-2-yldibenzofuran-3-carbonitrile.

Molecular Properties

Compound Name7-methyl-6-(1-methyl-3-phenylimidazol-1-ium-2-yl)-4-naphthalen-2-yldibenzofuran-3-carbonitrile
PubChem CID164849873
Molecular FormulaC34H24N3O+
Molecular Weight490.59 g/mol
Exact Mass490.19
IUPAC Name7-methyl-6-(1-methyl-3-phenylimidazol-1-ium-2-yl)-4-naphthalen-2-yldibenzofuran-3-carbonitrile
SMILESCc1ccc2c(oc3c(-c4ccc5ccccc5c4)c(C#N)ccc32)c1-c1n(-c2ccccc2)cc[n+]1C
InChIInChI=1S/C34H24N3O/c1-22-12-16-28-29-17-15-26(21-35)31(25-14-13-23-8-6-7-9-24(23)20-25)33(29)38-32(28)30(22)34-36(2)18-19-37(34)27-10-4-3-5-11-27/h3-20H,1-2H3/q+1
InChIKeyWUVNVASQGNWUOX-UHFFFAOYSA-N
XLogP7.87
TPSA45.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.59
LogP ≤ 57.87
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

1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-3-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]imidazol-1-ium
CID 167387895
6-(5-fluoro-1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-3-carbonitrile
CID 169282601
6-(4-tert-butyl-1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-3-carbonitrile
CID 167358173
1-methyl-2-(2-methyl-5-naphthalen-2-ylphenyl)-3-phenylimidazol-1-ium
CID 167339139
7-methyl-6-(3-methyl-1,3-thiazol-3-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile
CID 164849329
7-methyl-4-(4-methyl-3-phenylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849428
6-(1,3-dimethylimidazol-1-ium-2-yl)-7-methyldibenzofuran-4-carbonitrile
CID 176787666
7-methyl-4-(3-methyl-4-phenylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849345
4-(4-cyano-3-phenoxyphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166043379
2-[6-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-3-phenylimidazol-1-ium
CID 164849926
2,4-difluoro-7-methyl-8-(1-methyl-3-phenylimidazol-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 153464881
7-methyl-4-[3-(4-methylphenyl)phenyl]-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849317

Frequently Asked Questions

What is the IUPAC name of 7-methyl-6-(1-methyl-3-phenylimidazol-1-ium-2-yl)-4-naphthalen-2-yldibenzofuran-3-carbonitrile?
The IUPAC name of 7-methyl-6-(1-methyl-3-phenylimidazol-1-ium-2-yl)-4-naphthalen-2-yldibenzofuran-3-carbonitrile (CID 164849873) is 7-methyl-6-(1-methyl-3-phenylimidazol-1-ium-2-yl)-4-naphthalen-2-yldibenzofuran-3-carbonitrile.
What is the SMILES notation for 7-methyl-6-(1-methyl-3-phenylimidazol-1-ium-2-yl)-4-naphthalen-2-yldibenzofuran-3-carbonitrile?
The canonical SMILES for 7-methyl-6-(1-methyl-3-phenylimidazol-1-ium-2-yl)-4-naphthalen-2-yldibenzofuran-3-carbonitrile is Cc1ccc2c(oc3c(-c4ccc5ccccc5c4)c(C#N)ccc32)c1-c1n(-c2ccccc2)cc[n+]1C.
What is the InChIKey of 7-methyl-6-(1-methyl-3-phenylimidazol-1-ium-2-yl)-4-naphthalen-2-yldibenzofuran-3-carbonitrile?
The InChIKey is WUVNVASQGNWUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24N3O/c1-22-12-16-28-29-17-15-26(21-35)31(25-14-13-23-8-6-7-9-24(23)20-25)33(29)38-32(28)30(22)34-36(2)18-19-37(34)27-10-4-3-5-11-27/h3-20H,1-2H3/q+1.
What are the key properties of 7-methyl-6-(1-methyl-3-phenylimidazol-1-ium-2-yl)-4-naphthalen-2-yldibenzofuran-3-carbonitrile?
7-methyl-6-(1-methyl-3-phenylimidazol-1-ium-2-yl)-4-naphthalen-2-yldibenzofuran-3-carbonitrile has a molecular weight of 490.59 g/mol, XLogP of 7.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-6-(1-methyl-3-phenylimidazol-1-ium-2-yl)-4-naphthalen-2-yldibenzofuran-3-carbonitrile is sourced from PubChem (CID 164849873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).