4-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)pyridin-1-ium

C37H35FNO+ — CID 171723976

IUPAC4-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)pyridin-1-ium
SMILESCc1ccc2c(oc3cc(-c4ccccc4)ccc32)c1-c1cc(-c2c(C(C)C)cc(F)cc2C(C)C)cc[n+]1C
InChIInChI=1S/C37H35FNO/c1-22(2)31-20-28(38)21-32(23(3)4)36(31)27-16-17-39(6)33(18-27)35-24(5)12-14-30-29-15-13-26(19-34(29)40-37(30)35)25-10-8-7-9-11-25/h7-23H,1-6H3/q+1
InChIKeyOXSGZVLYMUIAHT-UHFFFAOYSA-N
MW528.69 g/mol
LogP10.11
Rot. Bonds5

About 4-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)pyridin-1-ium

4-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)pyridin-1-ium (PubChem CID 171723976) has the molecular formula C37H35FNO+ and a molecular weight of 528.69 g/mol. Its IUPAC name is 4-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)pyridin-1-ium.

Molecular Properties

Compound Name4-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)pyridin-1-ium
PubChem CID171723976
Molecular FormulaC37H35FNO+
Molecular Weight528.69 g/mol
Exact Mass528.27
IUPAC Name4-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)pyridin-1-ium
SMILESCc1ccc2c(oc3cc(-c4ccccc4)ccc32)c1-c1cc(-c2c(C(C)C)cc(F)cc2C(C)C)cc[n+]1C
InChIInChI=1S/C37H35FNO/c1-22(2)31-20-28(38)21-32(23(3)4)36(31)27-16-17-39(6)33(18-27)35-24(5)12-14-30-29-15-13-26(19-34(29)40-37(30)35)25-10-8-7-9-11-25/h7-23H,1-6H3/q+1
InChIKeyOXSGZVLYMUIAHT-UHFFFAOYSA-N
XLogP10.11
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.69
LogP ≤ 510.11
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

1-methyl-2-(3-methyldibenzofuran-4-yl)-4-phenylpyridin-1-ium
CID 123854314
2-(7-fluoro-3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium
CID 164849455
1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
CID 171723826
2-(3,6-dimethyldibenzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium
CID 147431002
2-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethyl-5-propan-2-ylpyridin-1-ium
CID 167357630
4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)pyridin-1-ium
CID 169301286
2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium
CID 164849884
2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4-(2-methylpropyl)pyridin-1-ium
CID 164797279
4-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 171724036
2-[7-fluoro-3-methyl-6-[3-(4-propan-2-ylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849664
4-fluoro-2-(8-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164778735
2-[6-(4-cyclopentylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-phenylpyridin-1-ium
CID 166038359

Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)pyridin-1-ium?
The IUPAC name of 4-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)pyridin-1-ium (CID 171723976) is 4-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)pyridin-1-ium.
What is the SMILES notation for 4-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)pyridin-1-ium?
The canonical SMILES for 4-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)pyridin-1-ium is Cc1ccc2c(oc3cc(-c4ccccc4)ccc32)c1-c1cc(-c2c(C(C)C)cc(F)cc2C(C)C)cc[n+]1C.
What is the InChIKey of 4-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)pyridin-1-ium?
The InChIKey is OXSGZVLYMUIAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35FNO/c1-22(2)31-20-28(38)21-32(23(3)4)36(31)27-16-17-39(6)33(18-27)35-24(5)12-14-30-29-15-13-26(19-34(29)40-37(30)35)25-10-8-7-9-11-25/h7-23H,1-6H3/q+1.
What are the key properties of 4-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)pyridin-1-ium?
4-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)pyridin-1-ium has a molecular weight of 528.69 g/mol, XLogP of 10.11, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)pyridin-1-ium is sourced from PubChem (CID 171723976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).