7-[3-fluoro-7-methyl-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-4-yl]quinoline

C31H26FN2O+ — CID 164849301

IUPAC7-[3-fluoro-7-methyl-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-4-yl]quinoline
SMILESCc1ccc2c(oc3c(-c4ccc5cccnc5c4)c(F)ccc32)c1-c1cc(C(C)C)cc[n+]1C
InChIInChI=1S/C31H26FN2O/c1-18(2)21-13-15-34(4)27(17-21)28-19(3)7-10-23-24-11-12-25(32)29(31(24)35-30(23)28)22-9-8-20-6-5-14-33-26(20)16-22/h5-18H,1-4H3/q+1
InChIKeyLOWUSXXESPJYAS-UHFFFAOYSA-N
MW461.56 g/mol
LogP7.86
Rot. Bonds3

About 7-[3-fluoro-7-methyl-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-4-yl]quinoline

7-[3-fluoro-7-methyl-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-4-yl]quinoline (PubChem CID 164849301) has the molecular formula C31H26FN2O+ and a molecular weight of 461.56 g/mol. Its IUPAC name is 7-[3-fluoro-7-methyl-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-4-yl]quinoline.

Molecular Properties

Compound Name7-[3-fluoro-7-methyl-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-4-yl]quinoline
PubChem CID164849301
Molecular FormulaC31H26FN2O+
Molecular Weight461.56 g/mol
Exact Mass461.20
IUPAC Name7-[3-fluoro-7-methyl-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-4-yl]quinoline
SMILESCc1ccc2c(oc3c(-c4ccc5cccnc5c4)c(F)ccc32)c1-c1cc(C(C)C)cc[n+]1C
InChIInChI=1S/C31H26FN2O/c1-18(2)21-13-15-34(4)27(17-21)28-19(3)7-10-23-24-11-12-25(32)29(31(24)35-30(23)28)22-9-8-20-6-5-14-33-26(20)16-22/h5-18H,1-4H3/q+1
InChIKeyLOWUSXXESPJYAS-UHFFFAOYSA-N
XLogP7.86
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-[3-fluoro-7-methyl-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-4-yl]quinoline with MolForge

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Launch Full Analysis

Related Compounds

2-[7-fluoro-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methyl-4-propan-2-ylpyridin-1-ium
CID 153464844
2-(7-fluoro-3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium
CID 164849455
2-[7-fluoro-3-methyl-6-[3-(4-propan-2-ylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849664
4-(2-deuteriopropan-2-yl)-2-[6-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166038084
6-(7-fluoro-3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)-1-methylpyrimidin-1-ium
CID 164849742
2-(7-fluoro-3,8-dimethyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium
CID 153464832
2-(7,9-difluoro-3,6-dimethyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium
CID 153164988
2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium
CID 164849884
2,4,7-trimethyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 140708262
8-[4-[4-fluoro-3-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 157449946
2-[7-fluoro-3-methyl-6-(4-pyridin-4-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849988
2-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethyl-5-propan-2-ylpyridin-1-ium
CID 167357630

Frequently Asked Questions

What is the IUPAC name of 7-[3-fluoro-7-methyl-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-4-yl]quinoline?
The IUPAC name of 7-[3-fluoro-7-methyl-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-4-yl]quinoline (CID 164849301) is 7-[3-fluoro-7-methyl-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-4-yl]quinoline.
What is the SMILES notation for 7-[3-fluoro-7-methyl-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-4-yl]quinoline?
The canonical SMILES for 7-[3-fluoro-7-methyl-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-4-yl]quinoline is Cc1ccc2c(oc3c(-c4ccc5cccnc5c4)c(F)ccc32)c1-c1cc(C(C)C)cc[n+]1C.
What is the InChIKey of 7-[3-fluoro-7-methyl-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-4-yl]quinoline?
The InChIKey is LOWUSXXESPJYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN2O/c1-18(2)21-13-15-34(4)27(17-21)28-19(3)7-10-23-24-11-12-25(32)29(31(24)35-30(23)28)22-9-8-20-6-5-14-33-26(20)16-22/h5-18H,1-4H3/q+1.
What are the key properties of 7-[3-fluoro-7-methyl-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-4-yl]quinoline?
7-[3-fluoro-7-methyl-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-4-yl]quinoline has a molecular weight of 461.56 g/mol, XLogP of 7.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-fluoro-7-methyl-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-4-yl]quinoline is sourced from PubChem (CID 164849301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).