2-(4,6-diphenylpyrylium-2-yl)-1,3-benzothiazole perchlorate

C24H16ClNO5S — CID 12694167

IUPAC2-(4,6-diphenylpyrylium-2-yl)-1,3-benzothiazole perchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2cc(-c3ccccc3)[o+]c(-c3nc4ccccc4s3)c2)cc1
InChIInChI=1S/C24H16NOS.ClHO4/c1-3-9-17(10-4-1)19-15-21(18-11-5-2-6-12-18)26-22(16-19)24-25-20-13-7-8-14-23(20)27-24;2-1(3,4)5/h1-16H;(H,2,3,4,5)/q+1;/p-1
InChIKeyFXIVBPWCDWFUOU-UHFFFAOYSA-M
MW465.91 g/mol
LogP2.42
Rot. Bonds3

About 2-(4,6-diphenylpyrylium-2-yl)-1,3-benzothiazole perchlorate

2-(4,6-diphenylpyrylium-2-yl)-1,3-benzothiazole perchlorate (PubChem CID 12694167) has the molecular formula C24H16ClNO5S and a molecular weight of 465.91 g/mol. Its IUPAC name is 2-(4,6-diphenylpyrylium-2-yl)-1,3-benzothiazole perchlorate.

Molecular Properties

Compound Name2-(4,6-diphenylpyrylium-2-yl)-1,3-benzothiazole perchlorate
PubChem CID12694167
Molecular FormulaC24H16ClNO5S
Molecular Weight465.91 g/mol
Exact Mass465.04
IUPAC Name2-(4,6-diphenylpyrylium-2-yl)-1,3-benzothiazole perchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2cc(-c3ccccc3)[o+]c(-c3nc4ccccc4s3)c2)cc1
InChIInChI=1S/C24H16NOS.ClHO4/c1-3-9-17(10-4-1)19-15-21(18-11-5-2-6-12-18)26-22(16-19)24-25-20-13-7-8-14-23(20)27-24;2-1(3,4)5/h1-16H;(H,2,3,4,5)/q+1;/p-1
InChIKeyFXIVBPWCDWFUOU-UHFFFAOYSA-M
XLogP2.42
TPSA116.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.91
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023
2-(4-methylphenyl)-4,6-diphenylpyrylium perchlorate
CID 12627136
2-[1-(2,2-dimethylpropyl)-4,6-diphenylpyridin-1-ium-2-yl]-1,3-benzothiazole perchlorate
CID 44888311
2-[4-(3-phenylphenyl)naphthalen-1-yl]-1,3-benzothiazole
CID 171056561
2-[3-[3-(3-chlorophenyl)phenyl]phenyl]-1,3-benzothiazole
CID 169291592
2-[3-(1,3-benzothiazol-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole
CID 176740300
N-[4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 59707544
2-(2-methoxy-4-phenylphenyl)-1,3-benzothiazole
CID 58511530
2-[4-[8-[4-(1,3-benzothiazol-2-yl)phenyl]-2,3-diphenylquinoxalin-5-yl]phenyl]-1,3-benzothiazole
CID 58161743
2-(3,4,5-trichlorophenyl)-1,3-benzothiazole
CID 50849600
2-[4-[7-[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzothiazole
CID 130389356
2-[4-[10-(3,5-diphenylphenyl)-9-phenylanthracen-2-yl]phenyl]-1,3-benzothiazole
CID 129257154

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diphenylpyrylium-2-yl)-1,3-benzothiazole perchlorate?
The IUPAC name of 2-(4,6-diphenylpyrylium-2-yl)-1,3-benzothiazole perchlorate (CID 12694167) is 2-(4,6-diphenylpyrylium-2-yl)-1,3-benzothiazole perchlorate.
What is the SMILES notation for 2-(4,6-diphenylpyrylium-2-yl)-1,3-benzothiazole perchlorate?
The canonical SMILES for 2-(4,6-diphenylpyrylium-2-yl)-1,3-benzothiazole perchlorate is [O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2cc(-c3ccccc3)[o+]c(-c3nc4ccccc4s3)c2)cc1.
What is the InChIKey of 2-(4,6-diphenylpyrylium-2-yl)-1,3-benzothiazole perchlorate?
The InChIKey is FXIVBPWCDWFUOU-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H16NOS.ClHO4/c1-3-9-17(10-4-1)19-15-21(18-11-5-2-6-12-18)26-22(16-19)24-25-20-13-7-8-14-23(20)27-24;2-1(3,4)5/h1-16H;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 2-(4,6-diphenylpyrylium-2-yl)-1,3-benzothiazole perchlorate?
2-(4,6-diphenylpyrylium-2-yl)-1,3-benzothiazole perchlorate has a molecular weight of 465.91 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-diphenylpyrylium-2-yl)-1,3-benzothiazole perchlorate is sourced from PubChem (CID 12694167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).