3-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-9,9,10-trimethylacridine

C35H30FN2O+ — CID 166051128

IUPAC3-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-9,9,10-trimethylacridine
SMILESCc1ccc2c(oc3c(-c4ccc5c(c4)N(C)c4ccccc4C5(C)C)c(F)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C35H30FN2O/c1-21-13-15-23-24-16-18-27(36)32(34(24)39-33(23)31(21)29-12-8-9-19-37(29)4)22-14-17-26-30(20-22)38(5)28-11-7-6-10-25(28)35(26,2)3/h6-20H,1-5H3/q+1
InChIKeyTZQCCPHQNOZDAM-UHFFFAOYSA-N
MW513.64 g/mol
LogP8.60
Rot. Bonds2

About 3-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-9,9,10-trimethylacridine

3-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-9,9,10-trimethylacridine (PubChem CID 166051128) has the molecular formula C35H30FN2O+ and a molecular weight of 513.64 g/mol. Its IUPAC name is 3-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-9,9,10-trimethylacridine.

Molecular Properties

Compound Name3-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-9,9,10-trimethylacridine
PubChem CID166051128
Molecular FormulaC35H30FN2O+
Molecular Weight513.64 g/mol
Exact Mass513.23
IUPAC Name3-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-9,9,10-trimethylacridine
SMILESCc1ccc2c(oc3c(-c4ccc5c(c4)N(C)c4ccccc4C5(C)C)c(F)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C35H30FN2O/c1-21-13-15-23-24-16-18-27(36)32(34(24)39-33(23)31(21)29-12-8-9-19-37(29)4)22-14-17-26-30(20-22)38(5)28-11-7-6-10-25(28)35(26,2)3/h6-20H,1-5H3/q+1
InChIKeyTZQCCPHQNOZDAM-UHFFFAOYSA-N
XLogP8.60
TPSA20.26 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.64
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-9,9,10-trimethylacridine with MolForge

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Related Compounds

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
9,9,10-trimethyl-2-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]acridine
CID 166052158
2-[6-(9,9-dimethylxanthen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051552
2-[7-fluoro-3-methyl-6-(5,5,10,10-tetramethylbenzo[b][1]benzosilin-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051944
7-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-1-methyl-3,4-dihydro-2H-quinoline
CID 166051850
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
5-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-1-methyl-2,3-dihydroindole
CID 166051306
2-(6-dibenzofuran-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164849736
2-[7-fluoro-3-methyl-6-[3-methyl-4-(4-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 167357440
2-[6-[3-(4,4-dimethylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037790
2-[6-(9,9-dimethylfluoren-3-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium
CID 164849327
2-[7-fluoro-6-[1,1,2,2,3,3-hexamethyl-7-(trideuteriomethyl)inden-5-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166050976

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-9,9,10-trimethylacridine?
The IUPAC name of 3-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-9,9,10-trimethylacridine (CID 166051128) is 3-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-9,9,10-trimethylacridine.
What is the SMILES notation for 3-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-9,9,10-trimethylacridine?
The canonical SMILES for 3-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-9,9,10-trimethylacridine is Cc1ccc2c(oc3c(-c4ccc5c(c4)N(C)c4ccccc4C5(C)C)c(F)ccc32)c1-c1cccc[n+]1C.
What is the InChIKey of 3-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-9,9,10-trimethylacridine?
The InChIKey is TZQCCPHQNOZDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30FN2O/c1-21-13-15-23-24-16-18-27(36)32(34(24)39-33(23)31(21)29-12-8-9-19-37(29)4)22-14-17-26-30(20-22)38(5)28-11-7-6-10-25(28)35(26,2)3/h6-20H,1-5H3/q+1.
What are the key properties of 3-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-9,9,10-trimethylacridine?
3-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-9,9,10-trimethylacridine has a molecular weight of 513.64 g/mol, XLogP of 8.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-9,9,10-trimethylacridine is sourced from PubChem (CID 166051128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).