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

C30H30NO+ — CID 166050979

IUPAC2-[6-(1,1-dimethyl-4,5,6,7-tetrahydroinden-2-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(C4=CC5=C(CCCC5)C4(C)C)cccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C30H30NO/c1-19-15-16-22-21-11-9-12-23(25-18-20-10-5-6-13-24(20)30(25,2)3)28(21)32-29(22)27(19)26-14-7-8-17-31(26)4/h7-9,11-12,14-18H,5-6,10,13H2,1-4H3/q+1
InChIKeyMMQTVUGXDVUBNK-UHFFFAOYSA-N
MW420.58 g/mol
LogP7.68
Rot. Bonds2

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

2-[6-(1,1-dimethyl-4,5,6,7-tetrahydroinden-2-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 166050979) has the molecular formula C30H30NO+ and a molecular weight of 420.58 g/mol. Its IUPAC name is 2-[6-(1,1-dimethyl-4,5,6,7-tetrahydroinden-2-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-[6-(1,1-dimethyl-4,5,6,7-tetrahydroinden-2-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
PubChem CID166050979
Molecular FormulaC30H30NO+
Molecular Weight420.58 g/mol
Exact Mass420.23
IUPAC Name2-[6-(1,1-dimethyl-4,5,6,7-tetrahydroinden-2-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(C4=CC5=C(CCCC5)C4(C)C)cccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C30H30NO/c1-19-15-16-22-21-11-9-12-23(25-18-20-10-5-6-13-24(20)30(25,2)3)28(21)32-29(22)27(19)26-14-7-8-17-31(26)4/h7-9,11-12,14-18H,5-6,10,13H2,1-4H3/q+1
InChIKeyMMQTVUGXDVUBNK-UHFFFAOYSA-N
XLogP7.68
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.58
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[6-(1,1-dimethyl-4,5,6,7-tetrahydroinden-2-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium with MolForge

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Related Compounds

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-(4,4,7,7-tetradeuterio-3,3-dimethyl-5,6-dihydroinden-1-yl)dibenzofuran-4-yl]pyridin-1-ium
CID 166051839
2-[6-(10-deuterioanthracen-9-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 169077087
2-[6-(3,3,4,4,7,7-hexamethyl-5,6-dihydroinden-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166052128
1-methyl-2-[3-methyl-6-(6-methyl-2,3-dihydro-1H-inden-4-yl)dibenzofuran-4-yl]pyridin-1-ium
CID 166051543
9,9,10-trimethyl-2-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]acridine
CID 166052158
2-[6-(4-cyclohexyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 167357386
1-methyl-2-[2-methyl-7,7-di(propan-2-yl)fluoreno[4,3-b][1]benzofuran-1-yl]pyridin-1-ium
CID 155648896
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-[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

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,1-dimethyl-4,5,6,7-tetrahydroinden-2-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The IUPAC name of 2-[6-(1,1-dimethyl-4,5,6,7-tetrahydroinden-2-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 166050979) is 2-[6-(1,1-dimethyl-4,5,6,7-tetrahydroinden-2-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.
What is the SMILES notation for 2-[6-(1,1-dimethyl-4,5,6,7-tetrahydroinden-2-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The canonical SMILES for 2-[6-(1,1-dimethyl-4,5,6,7-tetrahydroinden-2-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is Cc1ccc2c(oc3c(C4=CC5=C(CCCC5)C4(C)C)cccc32)c1-c1cccc[n+]1C.
What is the InChIKey of 2-[6-(1,1-dimethyl-4,5,6,7-tetrahydroinden-2-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The InChIKey is MMQTVUGXDVUBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30NO/c1-19-15-16-22-21-11-9-12-23(25-18-20-10-5-6-13-24(20)30(25,2)3)28(21)32-29(22)27(19)26-14-7-8-17-31(26)4/h7-9,11-12,14-18H,5-6,10,13H2,1-4H3/q+1.
What are the key properties of 2-[6-(1,1-dimethyl-4,5,6,7-tetrahydroinden-2-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
2-[6-(1,1-dimethyl-4,5,6,7-tetrahydroinden-2-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 420.58 g/mol, XLogP of 7.68, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,1-dimethyl-4,5,6,7-tetrahydroinden-2-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 166050979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).