6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-3-naphthalen-2-yldibenzofuran-4-carbonitrile

C35H31N2O+ — CID 164850024

IUPAC6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-3-naphthalen-2-yldibenzofuran-4-carbonitrile
SMILESCc1ccc2c(oc3c(C#N)c(-c4ccc5ccccc5c4)ccc32)c1-c1cc(CC(C)(C)C)cc[n+]1C
InChIInChI=1S/C35H31N2O/c1-22-10-13-29-28-15-14-27(26-12-11-24-8-6-7-9-25(24)19-26)30(21-36)33(28)38-34(29)32(22)31-18-23(16-17-37(31)5)20-35(2,3)4/h6-19H,20H2,1-5H3/q+1
InChIKeyJQOHZALNVJOQNX-UHFFFAOYSA-N
MW495.65 g/mol
LogP8.67
Rot. Bonds3

About 6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-3-naphthalen-2-yldibenzofuran-4-carbonitrile

6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-3-naphthalen-2-yldibenzofuran-4-carbonitrile (PubChem CID 164850024) has the molecular formula C35H31N2O+ and a molecular weight of 495.65 g/mol. Its IUPAC name is 6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-3-naphthalen-2-yldibenzofuran-4-carbonitrile.

Molecular Properties

Compound Name6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-3-naphthalen-2-yldibenzofuran-4-carbonitrile
PubChem CID164850024
Molecular FormulaC35H31N2O+
Molecular Weight495.65 g/mol
Exact Mass495.24
IUPAC Name6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-3-naphthalen-2-yldibenzofuran-4-carbonitrile
SMILESCc1ccc2c(oc3c(C#N)c(-c4ccc5ccccc5c4)ccc32)c1-c1cc(CC(C)(C)C)cc[n+]1C
InChIInChI=1S/C35H31N2O/c1-22-10-13-29-28-15-14-27(26-12-11-24-8-6-7-9-25(24)19-26)30(21-36)33(28)38-34(29)32(22)31-18-23(16-17-37(31)5)20-35(2,3)4/h6-19H,20H2,1-5H3/q+1
InChIKeyJQOHZALNVJOQNX-UHFFFAOYSA-N
XLogP8.67
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.65
LogP ≤ 58.67
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

6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-3-(4-phenylphenyl)dibenzofuran-4-carbonitrile
CID 164849720
4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium
CID 167357541
4-(2,2-dimethylpropyl)-1-methyl-2-(6-methyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)pyridin-1-ium
CID 167357663
2-(3,6-dimethyldibenzofuran-4-yl)-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium
CID 164797795
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenyldibenzofuran-4-carbonitrile
CID 167357518
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenanthren-9-yldibenzofuran-4-carbonitrile
CID 169077142
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-naphthalen-2-yl-2-trimethylgermyldibenzofuran-3-carbonitrile
CID 167357908
6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-4-[4-(2-methylpropyl)phenyl]dibenzofuran-3-carbonitrile
CID 166037766
3-[4-(3-tert-butylphenyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 164849945
4-[4-(2,2-dimethylpropyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166037922
6-(4-tert-butyl-1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-3-carbonitrile
CID 167358173
1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium
CID 167357317

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-3-naphthalen-2-yldibenzofuran-4-carbonitrile?
The IUPAC name of 6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-3-naphthalen-2-yldibenzofuran-4-carbonitrile (CID 164850024) is 6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-3-naphthalen-2-yldibenzofuran-4-carbonitrile.
What is the SMILES notation for 6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-3-naphthalen-2-yldibenzofuran-4-carbonitrile?
The canonical SMILES for 6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-3-naphthalen-2-yldibenzofuran-4-carbonitrile is Cc1ccc2c(oc3c(C#N)c(-c4ccc5ccccc5c4)ccc32)c1-c1cc(CC(C)(C)C)cc[n+]1C.
What is the InChIKey of 6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-3-naphthalen-2-yldibenzofuran-4-carbonitrile?
The InChIKey is JQOHZALNVJOQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N2O/c1-22-10-13-29-28-15-14-27(26-12-11-24-8-6-7-9-25(24)19-26)30(21-36)33(28)38-34(29)32(22)31-18-23(16-17-37(31)5)20-35(2,3)4/h6-19H,20H2,1-5H3/q+1.
What are the key properties of 6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-3-naphthalen-2-yldibenzofuran-4-carbonitrile?
6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-3-naphthalen-2-yldibenzofuran-4-carbonitrile has a molecular weight of 495.65 g/mol, XLogP of 8.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-3-naphthalen-2-yldibenzofuran-4-carbonitrile is sourced from PubChem (CID 164850024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).