7-methyl-6-(1-methylpyridin-1-ium-2-yl)-2-phenanthren-9-yldibenzofuran-3-carbonitrile

C34H23N2O+ — CID 169077090

IUPAC7-methyl-6-(1-methylpyridin-1-ium-2-yl)-2-phenanthren-9-yldibenzofuran-3-carbonitrile
SMILESCc1ccc2c(oc3cc(C#N)c(-c4cc5ccccc5c5ccccc45)cc32)c1-c1cccc[n+]1C
InChIInChI=1S/C34H23N2O/c1-21-14-15-27-30-19-28(29-17-22-9-3-4-10-24(22)25-11-5-6-12-26(25)29)23(20-35)18-32(30)37-34(27)33(21)31-13-7-8-16-36(31)2/h3-19H,1-2H3/q+1
InChIKeyYPPJRJIUHDUIRB-UHFFFAOYSA-N
MW475.57 g/mol
LogP8.23
Rot. Bonds2

About 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-2-phenanthren-9-yldibenzofuran-3-carbonitrile

7-methyl-6-(1-methylpyridin-1-ium-2-yl)-2-phenanthren-9-yldibenzofuran-3-carbonitrile (PubChem CID 169077090) has the molecular formula C34H23N2O+ and a molecular weight of 475.57 g/mol. Its IUPAC name is 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-2-phenanthren-9-yldibenzofuran-3-carbonitrile.

Molecular Properties

Compound Name7-methyl-6-(1-methylpyridin-1-ium-2-yl)-2-phenanthren-9-yldibenzofuran-3-carbonitrile
PubChem CID169077090
Molecular FormulaC34H23N2O+
Molecular Weight475.57 g/mol
Exact Mass475.18
IUPAC Name7-methyl-6-(1-methylpyridin-1-ium-2-yl)-2-phenanthren-9-yldibenzofuran-3-carbonitrile
SMILESCc1ccc2c(oc3cc(C#N)c(-c4cc5ccccc5c5ccccc45)cc32)c1-c1cccc[n+]1C
InChIInChI=1S/C34H23N2O/c1-21-14-15-27-30-19-28(29-17-22-9-3-4-10-24(22)25-11-5-6-12-26(25)29)23(20-35)18-32(30)37-34(27)33(21)31-13-7-8-16-36(31)2/h3-19H,1-2H3/q+1
InChIKeyYPPJRJIUHDUIRB-UHFFFAOYSA-N
XLogP8.23
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.57
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dimethylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 170253426
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenanthren-9-yldibenzofuran-4-carbonitrile
CID 169077142
4-benzo[c]phenanthren-6-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 169077176
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-(4-trimethylsilylphenyl)dibenzofuran-2-carbonitrile
CID 174133821
2-(3,8-dimethyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 169077236
4-dibenzofuran-3-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849709
4-dibenzofuran-2-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849837
7-methyl-4-(4-methyl-3-phenylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849428
2-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-5-trimethylgermylbenzonitrile
CID 166043450
3-(2-adamantyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile
CID 167358220
7-methyl-4-(3-methyl-4-phenylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849345
4-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 170250705

Frequently Asked Questions

What is the IUPAC name of 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-2-phenanthren-9-yldibenzofuran-3-carbonitrile?
The IUPAC name of 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-2-phenanthren-9-yldibenzofuran-3-carbonitrile (CID 169077090) is 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-2-phenanthren-9-yldibenzofuran-3-carbonitrile.
What is the SMILES notation for 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-2-phenanthren-9-yldibenzofuran-3-carbonitrile?
The canonical SMILES for 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-2-phenanthren-9-yldibenzofuran-3-carbonitrile is Cc1ccc2c(oc3cc(C#N)c(-c4cc5ccccc5c5ccccc45)cc32)c1-c1cccc[n+]1C.
What is the InChIKey of 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-2-phenanthren-9-yldibenzofuran-3-carbonitrile?
The InChIKey is YPPJRJIUHDUIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23N2O/c1-21-14-15-27-30-19-28(29-17-22-9-3-4-10-24(22)25-11-5-6-12-26(25)29)23(20-35)18-32(30)37-34(27)33(21)31-13-7-8-16-36(31)2/h3-19H,1-2H3/q+1.
What are the key properties of 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-2-phenanthren-9-yldibenzofuran-3-carbonitrile?
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-2-phenanthren-9-yldibenzofuran-3-carbonitrile has a molecular weight of 475.57 g/mol, XLogP of 8.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-2-phenanthren-9-yldibenzofuran-3-carbonitrile is sourced from PubChem (CID 169077090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).