2,6-dimethyl-1-phenoxathiin-2-yl-4-phenylpyridin-1-ium perchlorate

C25H20ClNO5S — CID 10696142

IUPAC2,6-dimethyl-1-phenoxathiin-2-yl-4-phenylpyridin-1-ium perchlorate
SMILESCc1cc(-c2ccccc2)cc(C)[n+]1-c1ccc2c(c1)Sc1ccccc1O2.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C25H20NOS.ClHO4/c1-17-14-20(19-8-4-3-5-9-19)15-18(2)26(17)21-12-13-23-25(16-21)28-24-11-7-6-10-22(24)27-23;2-1(3,4)5/h3-16H,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyHYSGKIQNAZWKLA-UHFFFAOYSA-M
MW481.96 g/mol
LogP1.75
Rot. Bonds2

About 2,6-dimethyl-1-phenoxathiin-2-yl-4-phenylpyridin-1-ium perchlorate

2,6-dimethyl-1-phenoxathiin-2-yl-4-phenylpyridin-1-ium perchlorate (PubChem CID 10696142) has the molecular formula C25H20ClNO5S and a molecular weight of 481.96 g/mol. Its IUPAC name is 2,6-dimethyl-1-phenoxathiin-2-yl-4-phenylpyridin-1-ium perchlorate.

Molecular Properties

Compound Name2,6-dimethyl-1-phenoxathiin-2-yl-4-phenylpyridin-1-ium perchlorate
PubChem CID10696142
Molecular FormulaC25H20ClNO5S
Molecular Weight481.96 g/mol
Exact Mass481.08
IUPAC Name2,6-dimethyl-1-phenoxathiin-2-yl-4-phenylpyridin-1-ium perchlorate
SMILESCc1cc(-c2ccccc2)cc(C)[n+]1-c1ccc2c(c1)Sc1ccccc1O2.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C25H20NOS.ClHO4/c1-17-14-20(19-8-4-3-5-9-19)15-18(2)26(17)21-12-13-23-25(16-21)28-24-11-7-6-10-22(24)27-23;2-1(3,4)5/h3-16H,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyHYSGKIQNAZWKLA-UHFFFAOYSA-M
XLogP1.75
TPSA105.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.96
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-phenyl-2-oxa-9,16-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene
CID 10810089
2-(3-phenyl-5-triphenylen-2-ylphenyl)phenoxathiine
CID 88923670
2-methyl-1-(4-methylphenyl)-4,6-diphenylpyridin-1-ium perchlorate
CID 12627142
1-[2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)ethyl]-2,6-dimethyl-4-phenylpyridin-1-ium perchlorate
CID 54607926
5-phenoxathiin-2-yl-2-(7-phenyltriphenylen-2-yl)pyrimidine
CID 88923827
2-[4-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylguanidine perchlorate
CID 10838457
2-hydroxy-4-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)benzoic acid perchlorate
CID 10504949
6-bromo-2-oxa-9,16-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene
CID 10691601
N-phenylphenoxathiin-2-amine
CID 166714584
1-deuteriophenoxathiine
CID 171478310
2-[5-(2,6-diphenylpyrimidin-4-yl)-2-phenoxathiin-2-ylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 174257791
2-methyl-1,4,6-triphenylpyridin-1-ium
CID 3702073

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-1-phenoxathiin-2-yl-4-phenylpyridin-1-ium perchlorate?
The IUPAC name of 2,6-dimethyl-1-phenoxathiin-2-yl-4-phenylpyridin-1-ium perchlorate (CID 10696142) is 2,6-dimethyl-1-phenoxathiin-2-yl-4-phenylpyridin-1-ium perchlorate.
What is the SMILES notation for 2,6-dimethyl-1-phenoxathiin-2-yl-4-phenylpyridin-1-ium perchlorate?
The canonical SMILES for 2,6-dimethyl-1-phenoxathiin-2-yl-4-phenylpyridin-1-ium perchlorate is Cc1cc(-c2ccccc2)cc(C)[n+]1-c1ccc2c(c1)Sc1ccccc1O2.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 2,6-dimethyl-1-phenoxathiin-2-yl-4-phenylpyridin-1-ium perchlorate?
The InChIKey is HYSGKIQNAZWKLA-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H20NOS.ClHO4/c1-17-14-20(19-8-4-3-5-9-19)15-18(2)26(17)21-12-13-23-25(16-21)28-24-11-7-6-10-22(24)27-23;2-1(3,4)5/h3-16H,1-2H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 2,6-dimethyl-1-phenoxathiin-2-yl-4-phenylpyridin-1-ium perchlorate?
2,6-dimethyl-1-phenoxathiin-2-yl-4-phenylpyridin-1-ium perchlorate has a molecular weight of 481.96 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-1-phenoxathiin-2-yl-4-phenylpyridin-1-ium perchlorate is sourced from PubChem (CID 10696142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).