2-[6-(7-cyclopentyl-2,2-dimethyl-1,3-dihydroinden-5-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

C35H36NO+ — CID 166051935

IUPAC2-[6-(7-cyclopentyl-2,2-dimethyl-1,3-dihydroinden-5-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4cc5c(c(C6CCCC6)c4)CC(C)(C)C5)cccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C35H36NO/c1-22-15-16-28-27-13-9-12-26(33(27)37-34(28)32(22)31-14-7-8-17-36(31)4)24-18-25-20-35(2,3)21-30(25)29(19-24)23-10-5-6-11-23/h7-9,12-19,23H,5-6,10-11,20-21H2,1-4H3/q+1
InChIKeyXVLPSDHDIITTLN-UHFFFAOYSA-N
MW486.68 g/mol
LogP8.84
Rot. Bonds3

About 2-[6-(7-cyclopentyl-2,2-dimethyl-1,3-dihydroinden-5-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

2-[6-(7-cyclopentyl-2,2-dimethyl-1,3-dihydroinden-5-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 166051935) has the molecular formula C35H36NO+ and a molecular weight of 486.68 g/mol. Its IUPAC name is 2-[6-(7-cyclopentyl-2,2-dimethyl-1,3-dihydroinden-5-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-[6-(7-cyclopentyl-2,2-dimethyl-1,3-dihydroinden-5-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
PubChem CID166051935
Molecular FormulaC35H36NO+
Molecular Weight486.68 g/mol
Exact Mass486.28
IUPAC Name2-[6-(7-cyclopentyl-2,2-dimethyl-1,3-dihydroinden-5-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4cc5c(c(C6CCCC6)c4)CC(C)(C)C5)cccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C35H36NO/c1-22-15-16-28-27-13-9-12-26(33(27)37-34(28)32(22)31-14-7-8-17-36(31)4)24-18-25-20-35(2,3)21-30(25)29(19-24)23-10-5-6-11-23/h7-9,12-19,23H,5-6,10-11,20-21H2,1-4H3/q+1
InChIKeyXVLPSDHDIITTLN-UHFFFAOYSA-N
XLogP8.84
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.68
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(4-cyclohexyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 167357386
2-[6-[4-(1-deuteriocyclopentyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166052022
2-[6-(5-cyclopentyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051251
2-[6-(6-cyclohexyl-5,5,8,8-tetradeuterio-6,7-dihydronaphthalen-2-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051706
4-(3-cyano-4-cyclohexylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166043487
2-[6-(5-cyclopentyl-5,6,7,8-tetrahydronaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051479
2-[6-[7-(1-deuteriocyclopentyl)-1,1,3,3-tetramethyl-2H-inden-4-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051531
1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium
CID 167357317
1-methyl-2-[3-methyl-6-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)dibenzofuran-4-yl]pyridin-1-ium
CID 166052163
1-methyl-2-[3-methyl-6-(6-methyl-2,3-dihydro-1H-inden-4-yl)dibenzofuran-4-yl]pyridin-1-ium
CID 166051543
2-[6-[8,8-dideuterio-4-(1-deuteriocyclohexyl)-5,5-dimethyl-6,7-dihydronaphthalen-1-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051705
2-[6-(4-tert-butyl-5,5,6,6,7,7,8,8-octamethylnaphthalen-2-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051218

Frequently Asked Questions

What is the IUPAC name of 2-[6-(7-cyclopentyl-2,2-dimethyl-1,3-dihydroinden-5-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The IUPAC name of 2-[6-(7-cyclopentyl-2,2-dimethyl-1,3-dihydroinden-5-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 166051935) is 2-[6-(7-cyclopentyl-2,2-dimethyl-1,3-dihydroinden-5-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.
What is the SMILES notation for 2-[6-(7-cyclopentyl-2,2-dimethyl-1,3-dihydroinden-5-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The canonical SMILES for 2-[6-(7-cyclopentyl-2,2-dimethyl-1,3-dihydroinden-5-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is Cc1ccc2c(oc3c(-c4cc5c(c(C6CCCC6)c4)CC(C)(C)C5)cccc32)c1-c1cccc[n+]1C.
What is the InChIKey of 2-[6-(7-cyclopentyl-2,2-dimethyl-1,3-dihydroinden-5-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The InChIKey is XVLPSDHDIITTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36NO/c1-22-15-16-28-27-13-9-12-26(33(27)37-34(28)32(22)31-14-7-8-17-36(31)4)24-18-25-20-35(2,3)21-30(25)29(19-24)23-10-5-6-11-23/h7-9,12-19,23H,5-6,10-11,20-21H2,1-4H3/q+1.
What are the key properties of 2-[6-(7-cyclopentyl-2,2-dimethyl-1,3-dihydroinden-5-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
2-[6-(7-cyclopentyl-2,2-dimethyl-1,3-dihydroinden-5-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 486.68 g/mol, XLogP of 8.84, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(7-cyclopentyl-2,2-dimethyl-1,3-dihydroinden-5-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 166051935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).