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

C37H33N2O+ — CID 164849720

IUPAC6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-3-(4-phenylphenyl)dibenzofuran-4-carbonitrile
SMILESCc1ccc2c(oc3c(C#N)c(-c4ccc(-c5ccccc5)cc4)ccc32)c1-c1cc(CC(C)(C)C)cc[n+]1C
InChIInChI=1S/C37H33N2O/c1-24-11-16-31-30-18-17-29(28-14-12-27(13-15-28)26-9-7-6-8-10-26)32(23-38)35(30)40-36(31)34(24)33-21-25(19-20-39(33)5)22-37(2,3)4/h6-21H,22H2,1-5H3/q+1
InChIKeyISSRMMCBCWIQDJ-UHFFFAOYSA-N
MW521.68 g/mol
LogP9.18
Rot. Bonds4

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

6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-3-(4-phenylphenyl)dibenzofuran-4-carbonitrile (PubChem CID 164849720) has the molecular formula C37H33N2O+ and a molecular weight of 521.68 g/mol. Its IUPAC name is 6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-3-(4-phenylphenyl)dibenzofuran-4-carbonitrile.

Molecular Properties

Compound Name6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-3-(4-phenylphenyl)dibenzofuran-4-carbonitrile
PubChem CID164849720
Molecular FormulaC37H33N2O+
Molecular Weight521.68 g/mol
Exact Mass521.26
IUPAC Name6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-3-(4-phenylphenyl)dibenzofuran-4-carbonitrile
SMILESCc1ccc2c(oc3c(C#N)c(-c4ccc(-c5ccccc5)cc4)ccc32)c1-c1cc(CC(C)(C)C)cc[n+]1C
InChIInChI=1S/C37H33N2O/c1-24-11-16-31-30-18-17-29(28-14-12-27(13-15-28)26-9-7-6-8-10-26)32(23-38)35(30)40-36(31)34(24)33-21-25(19-20-39(33)5)22-37(2,3)4/h6-21H,22H2,1-5H3/q+1
InChIKeyISSRMMCBCWIQDJ-UHFFFAOYSA-N
XLogP9.18
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.68
LogP ≤ 59.18
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-naphthalen-2-yldibenzofuran-4-carbonitrile
CID 164850024
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenyldibenzofuran-4-carbonitrile
CID 167357518
3-[4-(3-tert-butylphenyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 164849945
7-methyl-3-phenyl-6-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 165386213
2-(3,6-dimethyldibenzofuran-4-yl)-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium
CID 164797795
4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium
CID 167357541
6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-4-[4-(2-methylpropyl)phenyl]dibenzofuran-3-carbonitrile
CID 166037766
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
4-[4-(2,2-dimethylpropyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166037922
7-methyl-4-(3-methyl-4-phenylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849345
8-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-4-fluoro-7-methyl-2-(4-phenylphenyl)-[1]benzofuro[2,3-b]pyridine
CID 164849883
2-[6-(9,9-dimethylfluoren-3-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium
CID 164849327

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-3-(4-phenylphenyl)dibenzofuran-4-carbonitrile?
The IUPAC name of 6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-3-(4-phenylphenyl)dibenzofuran-4-carbonitrile (CID 164849720) is 6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-3-(4-phenylphenyl)dibenzofuran-4-carbonitrile.
What is the SMILES notation for 6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-3-(4-phenylphenyl)dibenzofuran-4-carbonitrile?
The canonical SMILES for 6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-3-(4-phenylphenyl)dibenzofuran-4-carbonitrile is Cc1ccc2c(oc3c(C#N)c(-c4ccc(-c5ccccc5)cc4)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-(4-phenylphenyl)dibenzofuran-4-carbonitrile?
The InChIKey is ISSRMMCBCWIQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33N2O/c1-24-11-16-31-30-18-17-29(28-14-12-27(13-15-28)26-9-7-6-8-10-26)32(23-38)35(30)40-36(31)34(24)33-21-25(19-20-39(33)5)22-37(2,3)4/h6-21H,22H2,1-5H3/q+1.
What are the key properties of 6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-3-(4-phenylphenyl)dibenzofuran-4-carbonitrile?
6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-3-(4-phenylphenyl)dibenzofuran-4-carbonitrile has a molecular weight of 521.68 g/mol, XLogP of 9.18, 4 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-(4-phenylphenyl)dibenzofuran-4-carbonitrile is sourced from PubChem (CID 164849720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).