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

C30H27FNO+ — CID 167357344

IUPAC2-[6-(2,2-dimethyl-1,3-dihydroinden-5-yl)-7-fluoro-2-methyldibenzofuran-1-yl]-1-methylpyridin-1-ium
SMILESCc1ccc2oc3c(-c4ccc5c(c4)CC(C)(C)C5)c(F)ccc3c2c1-c1cccc[n+]1C
InChIInChI=1S/C30H27FNO/c1-18-8-13-25-28(26(18)24-7-5-6-14-32(24)4)22-11-12-23(31)27(29(22)33-25)19-9-10-20-16-30(2,3)17-21(20)15-19/h5-15H,16-17H2,1-4H3/q+1
InChIKeyVILBWYBQPIYXCA-UHFFFAOYSA-N
MW436.55 g/mol
LogP7.32
Rot. Bonds2

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

2-[6-(2,2-dimethyl-1,3-dihydroinden-5-yl)-7-fluoro-2-methyldibenzofuran-1-yl]-1-methylpyridin-1-ium (PubChem CID 167357344) has the molecular formula C30H27FNO+ and a molecular weight of 436.55 g/mol. Its IUPAC name is 2-[6-(2,2-dimethyl-1,3-dihydroinden-5-yl)-7-fluoro-2-methyldibenzofuran-1-yl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-[6-(2,2-dimethyl-1,3-dihydroinden-5-yl)-7-fluoro-2-methyldibenzofuran-1-yl]-1-methylpyridin-1-ium
PubChem CID167357344
Molecular FormulaC30H27FNO+
Molecular Weight436.55 g/mol
Exact Mass436.21
IUPAC Name2-[6-(2,2-dimethyl-1,3-dihydroinden-5-yl)-7-fluoro-2-methyldibenzofuran-1-yl]-1-methylpyridin-1-ium
SMILESCc1ccc2oc3c(-c4ccc5c(c4)CC(C)(C)C5)c(F)ccc3c2c1-c1cccc[n+]1C
InChIInChI=1S/C30H27FNO/c1-18-8-13-25-28(26(18)24-7-5-6-14-32(24)4)22-11-12-23(31)27(29(22)33-25)19-9-10-20-16-30(2,3)17-21(20)15-19/h5-15H,16-17H2,1-4H3/q+1
InChIKeyVILBWYBQPIYXCA-UHFFFAOYSA-N
XLogP7.32
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 57.32
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

2-[8-(2,2-dimethyl-1,3-dihydroinden-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 167357350
2-[7-fluoro-3-methyl-6-(1,1,3,3-tetradeuterio-2,2-dimethylinden-5-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051886
2-[6-(9,9-dimethylxanthen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051552
2-(6-dibenzofuran-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164849736
2-[6-(2-cyclohexyl-2,3-dihydro-1H-inden-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051640
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
5-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-1-methyl-2,3-dihydroindole
CID 166051306
2-[6-(6-cyclopentyl-5,6,7,8-tetrahydronaphthalen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051175
2-[7-fluoro-3-methyl-6-[3-methyl-4-(4-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 167357440
1-methyl-2-(6,14,14-trimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)pyridin-1-ium
CID 155648798
2-[6-[3-(4,4-dimethylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037790
2-(7-fluoro-2-methyl-8-phenyldibenzofuran-1-yl)-1-methylpyridin-1-ium
CID 161416380

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,2-dimethyl-1,3-dihydroinden-5-yl)-7-fluoro-2-methyldibenzofuran-1-yl]-1-methylpyridin-1-ium?
The IUPAC name of 2-[6-(2,2-dimethyl-1,3-dihydroinden-5-yl)-7-fluoro-2-methyldibenzofuran-1-yl]-1-methylpyridin-1-ium (CID 167357344) is 2-[6-(2,2-dimethyl-1,3-dihydroinden-5-yl)-7-fluoro-2-methyldibenzofuran-1-yl]-1-methylpyridin-1-ium.
What is the SMILES notation for 2-[6-(2,2-dimethyl-1,3-dihydroinden-5-yl)-7-fluoro-2-methyldibenzofuran-1-yl]-1-methylpyridin-1-ium?
The canonical SMILES for 2-[6-(2,2-dimethyl-1,3-dihydroinden-5-yl)-7-fluoro-2-methyldibenzofuran-1-yl]-1-methylpyridin-1-ium is Cc1ccc2oc3c(-c4ccc5c(c4)CC(C)(C)C5)c(F)ccc3c2c1-c1cccc[n+]1C.
What is the InChIKey of 2-[6-(2,2-dimethyl-1,3-dihydroinden-5-yl)-7-fluoro-2-methyldibenzofuran-1-yl]-1-methylpyridin-1-ium?
The InChIKey is VILBWYBQPIYXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FNO/c1-18-8-13-25-28(26(18)24-7-5-6-14-32(24)4)22-11-12-23(31)27(29(22)33-25)19-9-10-20-16-30(2,3)17-21(20)15-19/h5-15H,16-17H2,1-4H3/q+1.
What are the key properties of 2-[6-(2,2-dimethyl-1,3-dihydroinden-5-yl)-7-fluoro-2-methyldibenzofuran-1-yl]-1-methylpyridin-1-ium?
2-[6-(2,2-dimethyl-1,3-dihydroinden-5-yl)-7-fluoro-2-methyldibenzofuran-1-yl]-1-methylpyridin-1-ium has a molecular weight of 436.55 g/mol, XLogP of 7.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,2-dimethyl-1,3-dihydroinden-5-yl)-7-fluoro-2-methyldibenzofuran-1-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 167357344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).