7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenyl-2-propan-2-yldibenzofuran-4-carbonitrile

C29H25N2O+ — CID 170253674

IUPAC7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenyl-2-propan-2-yldibenzofuran-4-carbonitrile
SMILESCc1ccc2c(oc3c(C#N)c(-c4ccccc4)c(C(C)C)cc32)c1-c1cccc[n+]1C
InChIInChI=1S/C29H25N2O/c1-18(2)22-16-23-21-14-13-19(3)26(25-12-8-9-15-31(25)4)29(21)32-28(23)24(17-30)27(22)20-10-6-5-7-11-20/h5-16,18H,1-4H3/q+1
InChIKeyVSFFSDFAGCXHCB-UHFFFAOYSA-N
MW417.53 g/mol
LogP7.05
Rot. Bonds3

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

7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenyl-2-propan-2-yldibenzofuran-4-carbonitrile (PubChem CID 170253674) has the molecular formula C29H25N2O+ and a molecular weight of 417.53 g/mol. Its IUPAC name is 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenyl-2-propan-2-yldibenzofuran-4-carbonitrile.

Molecular Properties

Compound Name7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenyl-2-propan-2-yldibenzofuran-4-carbonitrile
PubChem CID170253674
Molecular FormulaC29H25N2O+
Molecular Weight417.53 g/mol
Exact Mass417.20
IUPAC Name7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenyl-2-propan-2-yldibenzofuran-4-carbonitrile
SMILESCc1ccc2c(oc3c(C#N)c(-c4ccccc4)c(C(C)C)cc32)c1-c1cccc[n+]1C
InChIInChI=1S/C29H25N2O/c1-18(2)22-16-23-21-14-13-19(3)26(25-12-8-9-15-31(25)4)29(21)32-28(23)24(17-30)27(22)20-10-6-5-7-11-20/h5-16,18H,1-4H3/q+1
InChIKeyVSFFSDFAGCXHCB-UHFFFAOYSA-N
XLogP7.05
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-propan-2-yldibenzofuran-4-carbonitrile
CID 170252370
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
1,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-3-propan-2-yldibenzofuran-4-carbonitrile
CID 170253625
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-naphthalen-2-yl-2-trimethylgermyldibenzofuran-3-carbonitrile
CID 167357908
1,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile
CID 164849164
7-methyl-4-(4-methyl-3-phenylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849428
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenanthren-9-yldibenzofuran-4-carbonitrile
CID 169077142
7-methyl-2-(2-methylpropyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 170252622
3-[4-(3-tert-butylphenyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 164849945
2-(3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 167357356
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-propan-2-yl-[1]benzofuro[3,2-c]pyridine
CID 123821862

Frequently Asked Questions

What is the IUPAC name of 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenyl-2-propan-2-yldibenzofuran-4-carbonitrile?
The IUPAC name of 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenyl-2-propan-2-yldibenzofuran-4-carbonitrile (CID 170253674) is 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenyl-2-propan-2-yldibenzofuran-4-carbonitrile.
What is the SMILES notation for 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenyl-2-propan-2-yldibenzofuran-4-carbonitrile?
The canonical SMILES for 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenyl-2-propan-2-yldibenzofuran-4-carbonitrile is Cc1ccc2c(oc3c(C#N)c(-c4ccccc4)c(C(C)C)cc32)c1-c1cccc[n+]1C.
What is the InChIKey of 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenyl-2-propan-2-yldibenzofuran-4-carbonitrile?
The InChIKey is VSFFSDFAGCXHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N2O/c1-18(2)22-16-23-21-14-13-19(3)26(25-12-8-9-15-31(25)4)29(21)32-28(23)24(17-30)27(22)20-10-6-5-7-11-20/h5-16,18H,1-4H3/q+1.
What are the key properties of 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenyl-2-propan-2-yldibenzofuran-4-carbonitrile?
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenyl-2-propan-2-yldibenzofuran-4-carbonitrile has a molecular weight of 417.53 g/mol, XLogP of 7.05, 3 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-phenyl-2-propan-2-yldibenzofuran-4-carbonitrile is sourced from PubChem (CID 170253674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).