7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenanthren-9-yldibenzofuran-4-carbonitrile

C34H23N2O+ — CID 169077142

IUPAC7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenanthren-9-yldibenzofuran-4-carbonitrile
SMILESCc1ccc2c(oc3c(C#N)c(-c4cc5ccccc5c5ccccc45)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C34H23N2O/c1-21-14-15-28-27-17-16-26(29-19-22-9-3-4-10-23(22)24-11-5-6-12-25(24)29)30(20-35)33(27)37-34(28)32(21)31-13-7-8-18-36(31)2/h3-19H,1-2H3/q+1
InChIKeyMXIWPWQCHYBBFO-UHFFFAOYSA-N
MW475.57 g/mol
LogP8.23
Rot. Bonds2

About 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenanthren-9-yldibenzofuran-4-carbonitrile

7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenanthren-9-yldibenzofuran-4-carbonitrile (PubChem CID 169077142) 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)-3-phenanthren-9-yldibenzofuran-4-carbonitrile.

Molecular Properties

Compound Name7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenanthren-9-yldibenzofuran-4-carbonitrile
PubChem CID169077142
Molecular FormulaC34H23N2O+
Molecular Weight475.57 g/mol
Exact Mass475.18
IUPAC Name7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenanthren-9-yldibenzofuran-4-carbonitrile
SMILESCc1ccc2c(oc3c(C#N)c(-c4cc5ccccc5c5ccccc45)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C34H23N2O/c1-21-14-15-28-27-17-16-26(29-19-22-9-3-4-10-23(22)24-11-5-6-12-25(24)29)30(20-35)33(27)37-34(28)32(21)31-13-7-8-18-36(31)2/h3-19H,1-2H3/q+1
InChIKeyMXIWPWQCHYBBFO-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'}

Analyze 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenanthren-9-yldibenzofuran-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-methyl-6-(1-methylpyridin-1-ium-2-yl)-2-phenanthren-9-yldibenzofuran-3-carbonitrile
CID 169077090
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenyldibenzofuran-4-carbonitrile
CID 167357518
3,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 158413587
2-(3,8-dimethyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 169077236
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)-4-naphthalen-2-yl-2-trimethylgermyldibenzofuran-3-carbonitrile
CID 167357908
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-propan-2-yldibenzofuran-4-carbonitrile
CID 170252370
2-(9-isocyano-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 169077148
3-[4-(3-tert-butylphenyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 164849945
2-(6-benzo[g][1]benzothiol-4-yl-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 170239195
6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-3-naphthalen-2-yldibenzofuran-4-carbonitrile
CID 164850024
7-methyl-4-(3-methyl-4-phenylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849345

Frequently Asked Questions

What is the IUPAC name of 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenanthren-9-yldibenzofuran-4-carbonitrile?
The IUPAC name of 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenanthren-9-yldibenzofuran-4-carbonitrile (CID 169077142) is 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenanthren-9-yldibenzofuran-4-carbonitrile.
What is the SMILES notation for 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenanthren-9-yldibenzofuran-4-carbonitrile?
The canonical SMILES for 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenanthren-9-yldibenzofuran-4-carbonitrile is Cc1ccc2c(oc3c(C#N)c(-c4cc5ccccc5c5ccccc45)ccc32)c1-c1cccc[n+]1C.
What is the InChIKey of 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenanthren-9-yldibenzofuran-4-carbonitrile?
The InChIKey is MXIWPWQCHYBBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23N2O/c1-21-14-15-28-27-17-16-26(29-19-22-9-3-4-10-23(22)24-11-5-6-12-25(24)29)30(20-35)33(27)37-34(28)32(21)31-13-7-8-18-36(31)2/h3-19H,1-2H3/q+1.
What are the key properties of 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenanthren-9-yldibenzofuran-4-carbonitrile?
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenanthren-9-yldibenzofuran-4-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)-3-phenanthren-9-yldibenzofuran-4-carbonitrile is sourced from PubChem (CID 169077142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).