2-[6-(9,9-dimethylfluoren-3-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium

C39H37FNO+ — CID 164849327

IUPAC2-[6-(9,9-dimethylfluoren-3-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4ccc5c(c4)-c4ccccc4C5(C)C)c(F)ccc32)c1-c1cc(CC(C)(C)C)cc[n+]1C
InChIInChI=1S/C39H37FNO/c1-23-12-14-27-28-15-17-32(40)35(25-13-16-31-29(21-25)26-10-8-9-11-30(26)39(31,5)6)37(28)42-36(27)34(23)33-20-24(18-19-41(33)7)22-38(2,3)4/h8-21H,22H2,1-7H3/q+1
InChIKeyJIRIRFMCFVMMSV-UHFFFAOYSA-N
MW554.73 g/mol
LogP10.09
Rot. Bonds3

About 2-[6-(9,9-dimethylfluoren-3-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium

2-[6-(9,9-dimethylfluoren-3-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium (PubChem CID 164849327) has the molecular formula C39H37FNO+ and a molecular weight of 554.73 g/mol. Its IUPAC name is 2-[6-(9,9-dimethylfluoren-3-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-[6-(9,9-dimethylfluoren-3-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium
PubChem CID164849327
Molecular FormulaC39H37FNO+
Molecular Weight554.73 g/mol
Exact Mass554.29
IUPAC Name2-[6-(9,9-dimethylfluoren-3-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4ccc5c(c4)-c4ccccc4C5(C)C)c(F)ccc32)c1-c1cc(CC(C)(C)C)cc[n+]1C
InChIInChI=1S/C39H37FNO/c1-23-12-14-27-28-15-17-32(40)35(25-13-16-31-29(21-25)26-10-8-9-11-30(26)39(31,5)6)37(28)42-36(27)34(23)33-20-24(18-19-41(33)7)22-38(2,3)4/h8-21H,22H2,1-7H3/q+1
InChIKeyJIRIRFMCFVMMSV-UHFFFAOYSA-N
XLogP10.09
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.73
LogP ≤ 510.09
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

4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-(9,9-dimethylfluoren-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849172
4-(2,2-dimethylpropyl)-1-methyl-2-(3,11,11-trimethylfluoreno[3,2-b][1]benzofuran-4-yl)pyridin-1-ium
CID 167357812
4-tert-butyl-2-[6-(9,9-dimethylfluoren-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-5-fluoro-1-methylpyridin-1-ium
CID 169282919
2-[6-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium
CID 166038028
2-[6-[3-(2,2-dimethylpropyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166038288
4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium
CID 167357541
2-(3,6-dimethyldibenzofuran-4-yl)-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium
CID 164797795
2-[7-fluoro-3-methyl-6-(5,5,10,10-tetramethylbenzo[b][1]benzogermin-3-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051276
4-(9,9-dimethylfluoren-2-yl)-6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
CID 169282878
3-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-9,9,10-trimethylacridine
CID 166051128
6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-3-(4-phenylphenyl)dibenzofuran-4-carbonitrile
CID 164849720
2-[6-(9,9-dimethylxanthen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051552

Frequently Asked Questions

What is the IUPAC name of 2-[6-(9,9-dimethylfluoren-3-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium?
The IUPAC name of 2-[6-(9,9-dimethylfluoren-3-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium (CID 164849327) is 2-[6-(9,9-dimethylfluoren-3-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium.
What is the SMILES notation for 2-[6-(9,9-dimethylfluoren-3-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium?
The canonical SMILES for 2-[6-(9,9-dimethylfluoren-3-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium is Cc1ccc2c(oc3c(-c4ccc5c(c4)-c4ccccc4C5(C)C)c(F)ccc32)c1-c1cc(CC(C)(C)C)cc[n+]1C.
What is the InChIKey of 2-[6-(9,9-dimethylfluoren-3-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium?
The InChIKey is JIRIRFMCFVMMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37FNO/c1-23-12-14-27-28-15-17-32(40)35(25-13-16-31-29(21-25)26-10-8-9-11-30(26)39(31,5)6)37(28)42-36(27)34(23)33-20-24(18-19-41(33)7)22-38(2,3)4/h8-21H,22H2,1-7H3/q+1.
What are the key properties of 2-[6-(9,9-dimethylfluoren-3-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium?
2-[6-(9,9-dimethylfluoren-3-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium has a molecular weight of 554.73 g/mol, XLogP of 10.09, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(9,9-dimethylfluoren-3-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium is sourced from PubChem (CID 164849327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).