7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(3-spiro[5.5]undecan-3-ylphenyl)dibenzofuran-3-carbonitrile

C37H37N2O+ — CID 166037706

IUPAC7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(3-spiro[5.5]undecan-3-ylphenyl)dibenzofuran-3-carbonitrile
SMILESCc1ccc2c(oc3c(-c4cccc(C5CCC6(CCCCC6)CC5)c4)c(C#N)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C37H37N2O/c1-25-12-14-30-31-15-13-29(24-38)34(36(31)40-35(30)33(25)32-11-4-7-22-39(32)2)28-10-8-9-27(23-28)26-16-20-37(21-17-26)18-5-3-6-19-37/h4,7-15,22-23,26H,3,5-6,16-21H2,1-2H3/q+1
InChIKeyQYOHZEFSWIBARY-UHFFFAOYSA-N
MW525.72 g/mol
LogP9.53
Rot. Bonds3

About 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(3-spiro[5.5]undecan-3-ylphenyl)dibenzofuran-3-carbonitrile

7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(3-spiro[5.5]undecan-3-ylphenyl)dibenzofuran-3-carbonitrile (PubChem CID 166037706) has the molecular formula C37H37N2O+ and a molecular weight of 525.72 g/mol. Its IUPAC name is 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(3-spiro[5.5]undecan-3-ylphenyl)dibenzofuran-3-carbonitrile.

Molecular Properties

Compound Name7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(3-spiro[5.5]undecan-3-ylphenyl)dibenzofuran-3-carbonitrile
PubChem CID166037706
Molecular FormulaC37H37N2O+
Molecular Weight525.72 g/mol
Exact Mass525.29
IUPAC Name7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(3-spiro[5.5]undecan-3-ylphenyl)dibenzofuran-3-carbonitrile
SMILESCc1ccc2c(oc3c(-c4cccc(C5CCC6(CCCCC6)CC5)c4)c(C#N)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C37H37N2O/c1-25-12-14-30-31-15-13-29(24-38)34(36(31)40-35(30)33(25)32-11-4-7-22-39(32)2)28-10-8-9-27(23-28)26-16-20-37(21-17-26)18-5-3-6-19-37/h4,7-15,22-23,26H,3,5-6,16-21H2,1-2H3/q+1
InChIKeyQYOHZEFSWIBARY-UHFFFAOYSA-N
XLogP9.53
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.72
LogP ≤ 59.53
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

4-(3-cyano-4-cyclohexylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166043487
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-[4-(4-phenylcyclohexyl)phenyl]dibenzofuran-3-carbonitrile
CID 166038206
2-[6-[3-(4,4-dimethylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037790
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)dibenzofuran-3-carbonitrile
CID 166051558
7-methyl-4-[3-(4-methylphenyl)phenyl]-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849317
7-methyl-4-(3-methyl-4-phenylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849345
2-[7-fluoro-3-methyl-6-(4-spiro[4.5]decan-8-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037573
7-methyl-4-(4-methyl-3-phenylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849428
4-(5-cyclohexyl-5,6,7,8-tetrahydronaphthalen-2-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166051127
4-(9,9-dimethylfluoren-2-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849563
4-dibenzofuran-3-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849709
4-[3-(2-isocyanophenyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166043378

Frequently Asked Questions

What is the IUPAC name of 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(3-spiro[5.5]undecan-3-ylphenyl)dibenzofuran-3-carbonitrile?
The IUPAC name of 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(3-spiro[5.5]undecan-3-ylphenyl)dibenzofuran-3-carbonitrile (CID 166037706) is 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(3-spiro[5.5]undecan-3-ylphenyl)dibenzofuran-3-carbonitrile.
What is the SMILES notation for 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(3-spiro[5.5]undecan-3-ylphenyl)dibenzofuran-3-carbonitrile?
The canonical SMILES for 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(3-spiro[5.5]undecan-3-ylphenyl)dibenzofuran-3-carbonitrile is Cc1ccc2c(oc3c(-c4cccc(C5CCC6(CCCCC6)CC5)c4)c(C#N)ccc32)c1-c1cccc[n+]1C.
What is the InChIKey of 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(3-spiro[5.5]undecan-3-ylphenyl)dibenzofuran-3-carbonitrile?
The InChIKey is QYOHZEFSWIBARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N2O/c1-25-12-14-30-31-15-13-29(24-38)34(36(31)40-35(30)33(25)32-11-4-7-22-39(32)2)28-10-8-9-27(23-28)26-16-20-37(21-17-26)18-5-3-6-19-37/h4,7-15,22-23,26H,3,5-6,16-21H2,1-2H3/q+1.
What are the key properties of 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(3-spiro[5.5]undecan-3-ylphenyl)dibenzofuran-3-carbonitrile?
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(3-spiro[5.5]undecan-3-ylphenyl)dibenzofuran-3-carbonitrile has a molecular weight of 525.72 g/mol, XLogP of 9.53, 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)-4-(3-spiro[5.5]undecan-3-ylphenyl)dibenzofuran-3-carbonitrile is sourced from PubChem (CID 166037706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).