2-[6-(4-cyclohexyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

C39H44NO+ — CID 167357386

IUPAC2-[6-(4-cyclohexyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4ccc(C5CCCCC5)c5c4C(C)(C)CCC5(C)C)cccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C39H44NO/c1-25-18-19-31-30-16-12-15-29(36(30)41-37(31)33(25)32-17-10-11-24-40(32)6)28-21-20-27(26-13-8-7-9-14-26)34-35(28)39(4,5)23-22-38(34,2)3/h10-12,15-21,24,26H,7-9,13-14,22-23H2,1-6H3/q+1
InChIKeyPDHUOQXAUUUOOW-UHFFFAOYSA-N
MW542.79 g/mol
LogP10.45
Rot. Bonds3

About 2-[6-(4-cyclohexyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

2-[6-(4-cyclohexyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 167357386) has the molecular formula C39H44NO+ and a molecular weight of 542.79 g/mol. Its IUPAC name is 2-[6-(4-cyclohexyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-[6-(4-cyclohexyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
PubChem CID167357386
Molecular FormulaC39H44NO+
Molecular Weight542.79 g/mol
Exact Mass542.34
IUPAC Name2-[6-(4-cyclohexyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4ccc(C5CCCCC5)c5c4C(C)(C)CCC5(C)C)cccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C39H44NO/c1-25-18-19-31-30-16-12-15-29(36(30)41-37(31)33(25)32-17-10-11-24-40(32)6)28-21-20-27(26-13-8-7-9-14-26)34-35(28)39(4,5)23-22-38(34,2)3/h10-12,15-21,24,26H,7-9,13-14,22-23H2,1-6H3/q+1
InChIKeyPDHUOQXAUUUOOW-UHFFFAOYSA-N
XLogP10.45
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.79
LogP ≤ 510.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[6-(4-cyclohexyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium with MolForge

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Related Compounds

2-[6-[7-(1-deuteriocyclopentyl)-1,1,3,3-tetramethyl-2H-inden-4-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051531
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-(1-deuteriocyclopentyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051081
4-[4-(1-deuteriocyclohexyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166051618
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-(7-cyclopentyl-2,2-dimethyl-1,3-dihydroinden-5-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051935
1-methyl-2-[3-methyl-6-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)dibenzofuran-4-yl]pyridin-1-ium
CID 166052163
2-[6-(5-cyclopentyl-5,6,7,8-tetrahydronaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051479
2-[6-(3,3,4,4,7,7-hexamethyl-5,6-dihydroinden-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166052128
2-[6-(7-cyclohexyl-2,3-dihydro-1H-inden-4-yl)-3-methyldibenzofuran-4-yl]-1,5-dimethylpyridin-1-ium
CID 167357590
2-[6-(6-cyclohexyl-5,5,8,8-tetradeuterio-6,7-dihydronaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051950
4-cyclohexyl-2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154616240

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-cyclohexyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The IUPAC name of 2-[6-(4-cyclohexyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 167357386) is 2-[6-(4-cyclohexyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.
What is the SMILES notation for 2-[6-(4-cyclohexyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The canonical SMILES for 2-[6-(4-cyclohexyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is Cc1ccc2c(oc3c(-c4ccc(C5CCCCC5)c5c4C(C)(C)CCC5(C)C)cccc32)c1-c1cccc[n+]1C.
What is the InChIKey of 2-[6-(4-cyclohexyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The InChIKey is PDHUOQXAUUUOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44NO/c1-25-18-19-31-30-16-12-15-29(36(30)41-37(31)33(25)32-17-10-11-24-40(32)6)28-21-20-27(26-13-8-7-9-14-26)34-35(28)39(4,5)23-22-38(34,2)3/h10-12,15-21,24,26H,7-9,13-14,22-23H2,1-6H3/q+1.
What are the key properties of 2-[6-(4-cyclohexyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
2-[6-(4-cyclohexyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 542.79 g/mol, XLogP of 10.45, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-cyclohexyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 167357386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).