2-[7-[4-(3-tert-butylphenyl)phenyl]-9-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

C35H31FNO+ — CID 164849314

IUPAC2-[7-[4-(3-tert-butylphenyl)phenyl]-9-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3cc(-c4ccc(-c5cccc(C(C)(C)C)c5)cc4)cc(F)c32)c1-c1cccc[n+]1C
InChIInChI=1S/C35H31FNO/c1-22-12-17-28-33-29(36)20-26(21-31(33)38-34(28)32(22)30-11-6-7-18-37(30)5)24-15-13-23(14-16-24)25-9-8-10-27(19-25)35(2,3)4/h6-21H,1-5H3/q+1
InChIKeyFAGLFMZZERAWIJ-UHFFFAOYSA-N
MW500.64 g/mol
LogP9.16
Rot. Bonds3

About 2-[7-[4-(3-tert-butylphenyl)phenyl]-9-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

2-[7-[4-(3-tert-butylphenyl)phenyl]-9-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 164849314) has the molecular formula C35H31FNO+ and a molecular weight of 500.64 g/mol. Its IUPAC name is 2-[7-[4-(3-tert-butylphenyl)phenyl]-9-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-[7-[4-(3-tert-butylphenyl)phenyl]-9-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
PubChem CID164849314
Molecular FormulaC35H31FNO+
Molecular Weight500.64 g/mol
Exact Mass500.24
IUPAC Name2-[7-[4-(3-tert-butylphenyl)phenyl]-9-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3cc(-c4ccc(-c5cccc(C(C)(C)C)c5)cc4)cc(F)c32)c1-c1cccc[n+]1C
InChIInChI=1S/C35H31FNO/c1-22-12-17-28-33-29(36)20-26(21-31(33)38-34(28)32(22)30-11-6-7-18-37(30)5)24-15-13-23(14-16-24)25-9-8-10-27(19-25)35(2,3)4/h6-21H,1-5H3/q+1
InChIKeyFAGLFMZZERAWIJ-UHFFFAOYSA-N
XLogP9.16
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 59.16
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-[4-(3-tert-butylphenyl)phenyl]-3-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 164849663
2-[7-fluoro-3-methyl-6-[3-(2-phenylpropan-2-yl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166038397
3-[4-(3-tert-butylphenyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 164849945
2-[7-fluoro-3-methyl-8-(2-methyl-4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849679
2-[7-fluoro-3-methyl-6-[3-(4-propan-2-ylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849664
2-[6-[3-(2,2-dimethylpropyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166038288
2-(6-dibenzofuran-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164849736
2-[6-deuterio-3-methyl-7-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 167357869
2-[6-(2,2-dimethyl-1,3-dihydroinden-5-yl)-7-fluoro-2-methyldibenzofuran-1-yl]-1-methylpyridin-1-ium
CID 167357344
1,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile
CID 164849164
4-[4-(3-tert-butylphenyl)phenyl]-6-(6-deuterio-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
CID 164849922
2-[7-fluoro-3-methyl-6-(4-pyridin-4-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849988

Frequently Asked Questions

What is the IUPAC name of 2-[7-[4-(3-tert-butylphenyl)phenyl]-9-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The IUPAC name of 2-[7-[4-(3-tert-butylphenyl)phenyl]-9-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 164849314) is 2-[7-[4-(3-tert-butylphenyl)phenyl]-9-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.
What is the SMILES notation for 2-[7-[4-(3-tert-butylphenyl)phenyl]-9-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The canonical SMILES for 2-[7-[4-(3-tert-butylphenyl)phenyl]-9-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is Cc1ccc2c(oc3cc(-c4ccc(-c5cccc(C(C)(C)C)c5)cc4)cc(F)c32)c1-c1cccc[n+]1C.
What is the InChIKey of 2-[7-[4-(3-tert-butylphenyl)phenyl]-9-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The InChIKey is FAGLFMZZERAWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31FNO/c1-22-12-17-28-33-29(36)20-26(21-31(33)38-34(28)32(22)30-11-6-7-18-37(30)5)24-15-13-23(14-16-24)25-9-8-10-27(19-25)35(2,3)4/h6-21H,1-5H3/q+1.
What are the key properties of 2-[7-[4-(3-tert-butylphenyl)phenyl]-9-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
2-[7-[4-(3-tert-butylphenyl)phenyl]-9-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 500.64 g/mol, XLogP of 9.16, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[4-(3-tert-butylphenyl)phenyl]-9-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 164849314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).