2-[6-[7-(1-deuteriocyclopentyl)-1,1,3,3-tetramethyl-2H-inden-4-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

C37H40NO+ — CID 166051531

IUPAC2-[6-[7-(1-deuteriocyclopentyl)-1,1,3,3-tetramethyl-2H-inden-4-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILES[2H]C1(c2ccc(-c3cccc4c3oc3c(-c5cccc[n+]5C)c(C)ccc34)c3c2C(C)(C)CC3(C)C)CCCC1
InChIInChI=1S/C37H40NO/c1-23-17-18-29-28-15-11-14-27(34(28)39-35(29)31(23)30-16-9-10-21-38(30)6)26-20-19-25(24-12-7-8-13-24)32-33(26)37(4,5)22-36(32,2)3/h9-11,14-21,24H,7-8,12-13,22H2,1-6H3/q+1/i24D
InChIKeyISRZNKXRDSDKAF-CORJAIEOSA-N
MW515.74 g/mol
LogP9.67
Rot. Bonds3

About 2-[6-[7-(1-deuteriocyclopentyl)-1,1,3,3-tetramethyl-2H-inden-4-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

2-[6-[7-(1-deuteriocyclopentyl)-1,1,3,3-tetramethyl-2H-inden-4-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 166051531) has the molecular formula C37H40NO+ and a molecular weight of 515.74 g/mol. Its IUPAC name is 2-[6-[7-(1-deuteriocyclopentyl)-1,1,3,3-tetramethyl-2H-inden-4-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-[6-[7-(1-deuteriocyclopentyl)-1,1,3,3-tetramethyl-2H-inden-4-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
PubChem CID166051531
Molecular FormulaC37H40NO+
Molecular Weight515.74 g/mol
Exact Mass515.32
IUPAC Name2-[6-[7-(1-deuteriocyclopentyl)-1,1,3,3-tetramethyl-2H-inden-4-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILES[2H]C1(c2ccc(-c3cccc4c3oc3c(-c5cccc[n+]5C)c(C)ccc34)c3c2C(C)(C)CC3(C)C)CCCC1
InChIInChI=1S/C37H40NO/c1-23-17-18-29-28-15-11-14-27(34(28)39-35(29)31(23)30-16-9-10-21-38(30)6)26-20-19-25(24-12-7-8-13-24)32-33(26)37(4,5)22-36(32,2)3/h9-11,14-21,24H,7-8,12-13,22H2,1-6H3/q+1/i24D
InChIKeyISRZNKXRDSDKAF-CORJAIEOSA-N
XLogP9.67
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.74
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[6-[7-(1-deuteriocyclopentyl)-1,1,3,3-tetramethyl-2H-inden-4-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium with MolForge

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Related Compounds

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
2-[6-(4-cyclohexyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 167357386
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-[4-(1-deuteriocyclopentyl)-5,5,6,6,7,7,8,8-octamethylnaphthalen-1-yl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051869
2-[6-[4-(1-deuteriocyclohexyl)-7,7-difluoro-5,5,6,6,8,8-hexamethylnaphthalen-1-yl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051358
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-(10-deuterioanthracen-9-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 169077087
2-[6-(7-cyclopentyl-2,2-dimethyl-1,3-dihydroinden-5-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051935
2-[6-(6-cyclohexyl-5,5,8,8-tetradeuterio-6,7-dihydronaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051950

Frequently Asked Questions

What is the IUPAC name of 2-[6-[7-(1-deuteriocyclopentyl)-1,1,3,3-tetramethyl-2H-inden-4-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The IUPAC name of 2-[6-[7-(1-deuteriocyclopentyl)-1,1,3,3-tetramethyl-2H-inden-4-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 166051531) is 2-[6-[7-(1-deuteriocyclopentyl)-1,1,3,3-tetramethyl-2H-inden-4-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.
What is the SMILES notation for 2-[6-[7-(1-deuteriocyclopentyl)-1,1,3,3-tetramethyl-2H-inden-4-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The canonical SMILES for 2-[6-[7-(1-deuteriocyclopentyl)-1,1,3,3-tetramethyl-2H-inden-4-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is [2H]C1(c2ccc(-c3cccc4c3oc3c(-c5cccc[n+]5C)c(C)ccc34)c3c2C(C)(C)CC3(C)C)CCCC1.
What is the InChIKey of 2-[6-[7-(1-deuteriocyclopentyl)-1,1,3,3-tetramethyl-2H-inden-4-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The InChIKey is ISRZNKXRDSDKAF-CORJAIEOSA-N. The full InChI is InChI=1S/C37H40NO/c1-23-17-18-29-28-15-11-14-27(34(28)39-35(29)31(23)30-16-9-10-21-38(30)6)26-20-19-25(24-12-7-8-13-24)32-33(26)37(4,5)22-36(32,2)3/h9-11,14-21,24H,7-8,12-13,22H2,1-6H3/q+1/i24D.
What are the key properties of 2-[6-[7-(1-deuteriocyclopentyl)-1,1,3,3-tetramethyl-2H-inden-4-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
2-[6-[7-(1-deuteriocyclopentyl)-1,1,3,3-tetramethyl-2H-inden-4-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 515.74 g/mol, XLogP of 9.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[7-(1-deuteriocyclopentyl)-1,1,3,3-tetramethyl-2H-inden-4-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 166051531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).