8-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-4-fluoro-7-methyl-2-(4-phenylphenyl)-[1]benzofuro[2,3-b]pyridine

C35H32FN2O+ — CID 164849883

IUPAC8-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-4-fluoro-7-methyl-2-(4-phenylphenyl)-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(oc3nc(-c4ccc(-c5ccccc5)cc4)cc(F)c32)c1-c1cc(CC(C)(C)C)cc[n+]1C
InChIInChI=1S/C35H32FN2O/c1-22-11-16-27-32-28(36)20-29(26-14-12-25(13-15-26)24-9-7-6-8-10-24)37-34(32)39-33(27)31(22)30-19-23(17-18-38(30)5)21-35(2,3)4/h6-20H,21H2,1-5H3/q+1
InChIKeySYPMHPPWABIRFQ-UHFFFAOYSA-N
MW515.65 g/mol
LogP8.84
Rot. Bonds4

About 8-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-4-fluoro-7-methyl-2-(4-phenylphenyl)-[1]benzofuro[2,3-b]pyridine

8-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-4-fluoro-7-methyl-2-(4-phenylphenyl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 164849883) has the molecular formula C35H32FN2O+ and a molecular weight of 515.65 g/mol. Its IUPAC name is 8-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-4-fluoro-7-methyl-2-(4-phenylphenyl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name8-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-4-fluoro-7-methyl-2-(4-phenylphenyl)-[1]benzofuro[2,3-b]pyridine
PubChem CID164849883
Molecular FormulaC35H32FN2O+
Molecular Weight515.65 g/mol
Exact Mass515.25
IUPAC Name8-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-4-fluoro-7-methyl-2-(4-phenylphenyl)-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(oc3nc(-c4ccc(-c5ccccc5)cc4)cc(F)c32)c1-c1cc(CC(C)(C)C)cc[n+]1C
InChIInChI=1S/C35H32FN2O/c1-22-11-16-27-32-28(36)20-29(26-14-12-25(13-15-26)24-9-7-6-8-10-24)37-34(32)39-33(27)31(22)30-19-23(17-18-38(30)5)21-35(2,3)4/h6-20H,21H2,1-5H3/q+1
InChIKeySYPMHPPWABIRFQ-UHFFFAOYSA-N
XLogP8.84
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.65
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2,2-dimethylpropyl)-1-methyl-2-(6-methyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)pyridin-1-ium
CID 167357663
6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-3-(4-phenylphenyl)dibenzofuran-4-carbonitrile
CID 164849720
2-(3,6-dimethyldibenzofuran-4-yl)-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium
CID 164797795
4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium
CID 167357541
2-[6-(9,9-dimethylfluoren-3-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium
CID 164849327
2-[6-[3-(2,2-dimethylpropyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166038288
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-(2,2-dimethylpropyl)-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 123159952
4-(2,2-dimethylpropyl)-1-methyl-2-(8-methyl-[1]benzofuro[3,2-b][1,4]benzodioxin-7-yl)pyridin-1-ium
CID 167317279
8-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 153464308
6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-3-naphthalen-2-yldibenzofuran-4-carbonitrile
CID 164850024
7-methyl-8-(1-methylpyridin-1-ium-2-yl)-2-phenyl-[1]benzofuro[2,3-b]pyridine
CID 164798137

Frequently Asked Questions

What is the IUPAC name of 8-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-4-fluoro-7-methyl-2-(4-phenylphenyl)-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 8-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-4-fluoro-7-methyl-2-(4-phenylphenyl)-[1]benzofuro[2,3-b]pyridine (CID 164849883) is 8-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-4-fluoro-7-methyl-2-(4-phenylphenyl)-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 8-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-4-fluoro-7-methyl-2-(4-phenylphenyl)-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 8-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-4-fluoro-7-methyl-2-(4-phenylphenyl)-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(oc3nc(-c4ccc(-c5ccccc5)cc4)cc(F)c32)c1-c1cc(CC(C)(C)C)cc[n+]1C.
What is the InChIKey of 8-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-4-fluoro-7-methyl-2-(4-phenylphenyl)-[1]benzofuro[2,3-b]pyridine?
The InChIKey is SYPMHPPWABIRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32FN2O/c1-22-11-16-27-32-28(36)20-29(26-14-12-25(13-15-26)24-9-7-6-8-10-24)37-34(32)39-33(27)31(22)30-19-23(17-18-38(30)5)21-35(2,3)4/h6-20H,21H2,1-5H3/q+1.
What are the key properties of 8-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-4-fluoro-7-methyl-2-(4-phenylphenyl)-[1]benzofuro[2,3-b]pyridine?
8-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-4-fluoro-7-methyl-2-(4-phenylphenyl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 515.65 g/mol, XLogP of 8.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-4-fluoro-7-methyl-2-(4-phenylphenyl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 164849883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).