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

C34H38NO+ — CID 166052128

IUPAC2-[6-(3,3,4,4,7,7-hexamethyl-5,6-dihydroinden-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(C4=CC(C)(C)C5=C4C(C)(C)CCC5(C)C)cccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C34H38NO/c1-21-15-16-24-22-12-11-13-23(29(22)36-30(24)27(21)26-14-9-10-19-35(26)8)25-20-34(6,7)31-28(25)32(2,3)17-18-33(31,4)5/h9-16,19-20H,17-18H2,1-8H3/q+1
InChIKeyPVQCWQODDAMSEK-UHFFFAOYSA-N
MW476.68 g/mol
LogP8.95
Rot. Bonds2

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

2-[6-(3,3,4,4,7,7-hexamethyl-5,6-dihydroinden-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 166052128) has the molecular formula C34H38NO+ and a molecular weight of 476.68 g/mol. Its IUPAC name is 2-[6-(3,3,4,4,7,7-hexamethyl-5,6-dihydroinden-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-[6-(3,3,4,4,7,7-hexamethyl-5,6-dihydroinden-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
PubChem CID166052128
Molecular FormulaC34H38NO+
Molecular Weight476.68 g/mol
Exact Mass476.29
IUPAC Name2-[6-(3,3,4,4,7,7-hexamethyl-5,6-dihydroinden-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(C4=CC(C)(C)C5=C4C(C)(C)CCC5(C)C)cccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C34H38NO/c1-21-15-16-24-22-12-11-13-23(29(22)36-30(24)27(21)26-14-9-10-19-35(26)8)25-20-34(6,7)31-28(25)32(2,3)17-18-33(31,4)5/h9-16,19-20H,17-18H2,1-8H3/q+1
InChIKeyPVQCWQODDAMSEK-UHFFFAOYSA-N
XLogP8.95
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.68
LogP ≤ 58.95
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

1-methyl-2-[3-methyl-6-(4,4,7,7-tetradeuterio-3,3-dimethyl-5,6-dihydroinden-1-yl)dibenzofuran-4-yl]pyridin-1-ium
CID 166051839
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-(4-cyclohexyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 167357386
2-[6-(1,1-dimethyl-4,5,6,7-tetrahydroinden-2-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166050979
2-[6-(10-deuterioanthracen-9-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 169077087
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-[4-(1-deuteriocyclopentyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166052022
2-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 176787862
1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium
CID 167357317
2-[7-fluoro-6-(1,1,2,2,3,3-hexamethylinden-4-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051562
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-[7-fluoro-6-(1,1,2,2,3,3,7-heptamethylinden-4-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051267

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,3,4,4,7,7-hexamethyl-5,6-dihydroinden-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The IUPAC name of 2-[6-(3,3,4,4,7,7-hexamethyl-5,6-dihydroinden-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 166052128) is 2-[6-(3,3,4,4,7,7-hexamethyl-5,6-dihydroinden-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.
What is the SMILES notation for 2-[6-(3,3,4,4,7,7-hexamethyl-5,6-dihydroinden-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The canonical SMILES for 2-[6-(3,3,4,4,7,7-hexamethyl-5,6-dihydroinden-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is Cc1ccc2c(oc3c(C4=CC(C)(C)C5=C4C(C)(C)CCC5(C)C)cccc32)c1-c1cccc[n+]1C.
What is the InChIKey of 2-[6-(3,3,4,4,7,7-hexamethyl-5,6-dihydroinden-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The InChIKey is PVQCWQODDAMSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38NO/c1-21-15-16-24-22-12-11-13-23(29(22)36-30(24)27(21)26-14-9-10-19-35(26)8)25-20-34(6,7)31-28(25)32(2,3)17-18-33(31,4)5/h9-16,19-20H,17-18H2,1-8H3/q+1.
What are the key properties of 2-[6-(3,3,4,4,7,7-hexamethyl-5,6-dihydroinden-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
2-[6-(3,3,4,4,7,7-hexamethyl-5,6-dihydroinden-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 476.68 g/mol, XLogP of 8.95, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3,3,4,4,7,7-hexamethyl-5,6-dihydroinden-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 166052128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).