6-(4-chlorophenyl)-2-ethylsulfanyl-3,4-diphenylthiopyrylium tetrafluoroborate

C25H20BClF4S2 — CID 134911244

IUPAC6-(4-chlorophenyl)-2-ethylsulfanyl-3,4-diphenylthiopyrylium tetrafluoroborate
SMILESCCSc1[s+]c(-c2ccc(Cl)cc2)cc(-c2ccccc2)c1-c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C25H20ClS2.BF4/c1-2-27-25-24(20-11-7-4-8-12-20)22(18-9-5-3-6-10-18)17-23(28-25)19-13-15-21(26)16-14-19;2-1(3,4)5/h3-17H,2H2,1H3;/q+1;-1
InChIKeyVXRBYLWTGDYICW-UHFFFAOYSA-N
MW506.83 g/mol
LogP10.10
Rot. Bonds5

About 6-(4-chlorophenyl)-2-ethylsulfanyl-3,4-diphenylthiopyrylium tetrafluoroborate

6-(4-chlorophenyl)-2-ethylsulfanyl-3,4-diphenylthiopyrylium tetrafluoroborate (PubChem CID 134911244) has the molecular formula C25H20BClF4S2 and a molecular weight of 506.83 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2-ethylsulfanyl-3,4-diphenylthiopyrylium tetrafluoroborate.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2-ethylsulfanyl-3,4-diphenylthiopyrylium tetrafluoroborate
PubChem CID134911244
Molecular FormulaC25H20BClF4S2
Molecular Weight506.83 g/mol
Exact Mass506.07
IUPAC Name6-(4-chlorophenyl)-2-ethylsulfanyl-3,4-diphenylthiopyrylium tetrafluoroborate
SMILESCCSc1[s+]c(-c2ccc(Cl)cc2)cc(-c2ccccc2)c1-c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C25H20ClS2.BF4/c1-2-27-25-24(20-11-7-4-8-12-20)22(18-9-5-3-6-10-18)17-23(28-25)19-13-15-21(26)16-14-19;2-1(3,4)5/h3-17H,2H2,1H3;/q+1;-1
InChIKeyVXRBYLWTGDYICW-UHFFFAOYSA-N
XLogP10.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.83
LogP ≤ 510.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophenyl)-2,6-diphenylthiopyrylium perchlorate
CID 86223340
4-(2,4-dichlorophenyl)-2,6-diphenylthiopyrylium perchlorate
CID 88620208
4-chloro-1-ethyl-2-phenylbenzene
CID 90346891
1-chloro-4-phenylbenzene;ethanamine
CID 174641678
4-chloro-2-fluoro-1-phenylbenzene
CID 18364130
4-(4-chlorophenyl)-5,6-diphenyl-1,3-dihydro-2-benzofuran
CID 154711659
[3-benzoyl-6-(4-chlorophenyl)-2-ethylsulfanyl-4-hydroxyphenyl]-phenylmethanone
CID 102414300
2,6-ditert-butyl-4-(4-chlorophenyl)pyrylium tetrafluoroborate
CID 45045075
3,5-dichloro-2,6-bis(4-chlorophenyl)-4-phenylpyrylium perchlorate
CID 14687807
1-[(4-chlorophenyl)methyl]-2,6-diethyl-4-phenylpyridin-1-ium tetrafluoroborate
CID 2779794
1-chloro-4-[2-(4-ethylphenyl)phenyl]benzene
CID 166659313
2-phenyl-1-(2-phenylazulen-1-yl)azulene
CID 177444827

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2-ethylsulfanyl-3,4-diphenylthiopyrylium tetrafluoroborate?
The IUPAC name of 6-(4-chlorophenyl)-2-ethylsulfanyl-3,4-diphenylthiopyrylium tetrafluoroborate (CID 134911244) is 6-(4-chlorophenyl)-2-ethylsulfanyl-3,4-diphenylthiopyrylium tetrafluoroborate.
What is the SMILES notation for 6-(4-chlorophenyl)-2-ethylsulfanyl-3,4-diphenylthiopyrylium tetrafluoroborate?
The canonical SMILES for 6-(4-chlorophenyl)-2-ethylsulfanyl-3,4-diphenylthiopyrylium tetrafluoroborate is CCSc1[s+]c(-c2ccc(Cl)cc2)cc(-c2ccccc2)c1-c1ccccc1.F[B-](F)(F)F.
What is the InChIKey of 6-(4-chlorophenyl)-2-ethylsulfanyl-3,4-diphenylthiopyrylium tetrafluoroborate?
The InChIKey is VXRBYLWTGDYICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClS2.BF4/c1-2-27-25-24(20-11-7-4-8-12-20)22(18-9-5-3-6-10-18)17-23(28-25)19-13-15-21(26)16-14-19;2-1(3,4)5/h3-17H,2H2,1H3;/q+1;-1.
What are the key properties of 6-(4-chlorophenyl)-2-ethylsulfanyl-3,4-diphenylthiopyrylium tetrafluoroborate?
6-(4-chlorophenyl)-2-ethylsulfanyl-3,4-diphenylthiopyrylium tetrafluoroborate has a molecular weight of 506.83 g/mol, XLogP of 10.10, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2-ethylsulfanyl-3,4-diphenylthiopyrylium tetrafluoroborate is sourced from PubChem (CID 134911244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).