1-methyl-2-[3-methyl-7-(1,1,3,3-tetramethyl-2H-inden-5-yl)dibenzofuran-4-yl]pyridin-1-ium

C32H32NO+ — CID 167357324

IUPAC1-methyl-2-[3-methyl-7-(1,1,3,3-tetramethyl-2H-inden-5-yl)dibenzofuran-4-yl]pyridin-1-ium
SMILESCc1ccc2c(oc3cc(-c4ccc5c(c4)C(C)(C)CC5(C)C)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C32H32NO/c1-20-10-13-24-23-14-11-22(21-12-15-25-26(17-21)32(4,5)19-31(25,2)3)18-28(23)34-30(24)29(20)27-9-7-8-16-33(27)6/h7-18H,19H2,1-6H3/q+1
InChIKeyBJJIXQRCBHKNQE-UHFFFAOYSA-N
MW446.61 g/mol
LogP8.01
Rot. Bonds2

About 1-methyl-2-[3-methyl-7-(1,1,3,3-tetramethyl-2H-inden-5-yl)dibenzofuran-4-yl]pyridin-1-ium

1-methyl-2-[3-methyl-7-(1,1,3,3-tetramethyl-2H-inden-5-yl)dibenzofuran-4-yl]pyridin-1-ium (PubChem CID 167357324) has the molecular formula C32H32NO+ and a molecular weight of 446.61 g/mol. Its IUPAC name is 1-methyl-2-[3-methyl-7-(1,1,3,3-tetramethyl-2H-inden-5-yl)dibenzofuran-4-yl]pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-[3-methyl-7-(1,1,3,3-tetramethyl-2H-inden-5-yl)dibenzofuran-4-yl]pyridin-1-ium
PubChem CID167357324
Molecular FormulaC32H32NO+
Molecular Weight446.61 g/mol
Exact Mass446.25
IUPAC Name1-methyl-2-[3-methyl-7-(1,1,3,3-tetramethyl-2H-inden-5-yl)dibenzofuran-4-yl]pyridin-1-ium
SMILESCc1ccc2c(oc3cc(-c4ccc5c(c4)C(C)(C)CC5(C)C)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C32H32NO/c1-20-10-13-24-23-14-11-22(21-12-15-25-26(17-21)32(4,5)19-31(25,2)3)18-28(23)34-30(24)29(20)27-9-7-8-16-33(27)6/h7-18H,19H2,1-6H3/q+1
InChIKeyBJJIXQRCBHKNQE-UHFFFAOYSA-N
XLogP8.01
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.61
LogP ≤ 58.01
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

trimethyl-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzofuran-3-yl]silane
CID 166051804
trimethyl-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-yl]silane
CID 167358131
2-(6-dibenzofuran-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164849736
2-[8-(2,2-dimethyl-1,3-dihydroinden-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 167357350
2-[6-deuterio-3-methyl-7-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 167357869
1-methyl-2-(1,1,3,3,5-pentamethyl-2H-inden-4-yl)pyridin-1-ium
CID 177075093
2-[6-(2,3-dihydro-1H-inden-5-yl)-3,7-dimethyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051369
4-dibenzofuran-3-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849709
1-methyl-2-(3'-methylspiro[cyclopentane-1,11'-fluoreno[3,2-b][1]benzofuran]-4'-yl)pyridin-1-ium
CID 155648941
1-methyl-2-[3-methyl-7-(5-methylbenzo[b][1]benzogermol-5-yl)dibenzofuran-4-yl]pyridin-1-ium
CID 169077096
2-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-yl]-4,6-diphenylpyrimidine
CID 176787702
2-[7-fluoro-3-methyl-8-(2-methyl-4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849679

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[3-methyl-7-(1,1,3,3-tetramethyl-2H-inden-5-yl)dibenzofuran-4-yl]pyridin-1-ium?
The IUPAC name of 1-methyl-2-[3-methyl-7-(1,1,3,3-tetramethyl-2H-inden-5-yl)dibenzofuran-4-yl]pyridin-1-ium (CID 167357324) is 1-methyl-2-[3-methyl-7-(1,1,3,3-tetramethyl-2H-inden-5-yl)dibenzofuran-4-yl]pyridin-1-ium.
What is the SMILES notation for 1-methyl-2-[3-methyl-7-(1,1,3,3-tetramethyl-2H-inden-5-yl)dibenzofuran-4-yl]pyridin-1-ium?
The canonical SMILES for 1-methyl-2-[3-methyl-7-(1,1,3,3-tetramethyl-2H-inden-5-yl)dibenzofuran-4-yl]pyridin-1-ium is Cc1ccc2c(oc3cc(-c4ccc5c(c4)C(C)(C)CC5(C)C)ccc32)c1-c1cccc[n+]1C.
What is the InChIKey of 1-methyl-2-[3-methyl-7-(1,1,3,3-tetramethyl-2H-inden-5-yl)dibenzofuran-4-yl]pyridin-1-ium?
The InChIKey is BJJIXQRCBHKNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32NO/c1-20-10-13-24-23-14-11-22(21-12-15-25-26(17-21)32(4,5)19-31(25,2)3)18-28(23)34-30(24)29(20)27-9-7-8-16-33(27)6/h7-18H,19H2,1-6H3/q+1.
What are the key properties of 1-methyl-2-[3-methyl-7-(1,1,3,3-tetramethyl-2H-inden-5-yl)dibenzofuran-4-yl]pyridin-1-ium?
1-methyl-2-[3-methyl-7-(1,1,3,3-tetramethyl-2H-inden-5-yl)dibenzofuran-4-yl]pyridin-1-ium has a molecular weight of 446.61 g/mol, XLogP of 8.01, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[3-methyl-7-(1,1,3,3-tetramethyl-2H-inden-5-yl)dibenzofuran-4-yl]pyridin-1-ium is sourced from PubChem (CID 167357324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).