10-(4-phenylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one hexafluorophosphate

C28H23F6OPS — CID 11857386

IUPAC10-(4-phenylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one hexafluorophosphate
SMILESCC(C)c1ccc2c(c1)c(=O)c1ccccc1[s+]2-c1ccc(-c2ccccc2)cc1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C28H23OS.F6P/c1-19(2)22-14-17-27-25(18-22)28(29)24-10-6-7-11-26(24)30(27)23-15-12-21(13-16-23)20-8-4-3-5-9-20;1-7(2,3,4,5)6/h3-19H,1-2H3;/q+1;-1
InChIKeyUHKYZKDZFIFLBK-UHFFFAOYSA-N
MW552.52 g/mol
LogP11.26
Rot. Bonds3

About 10-(4-phenylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one hexafluorophosphate

10-(4-phenylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one hexafluorophosphate (PubChem CID 11857386) has the molecular formula C28H23F6OPS and a molecular weight of 552.52 g/mol. Its IUPAC name is 10-(4-phenylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one hexafluorophosphate.

Molecular Properties

Compound Name10-(4-phenylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one hexafluorophosphate
PubChem CID11857386
Molecular FormulaC28H23F6OPS
Molecular Weight552.52 g/mol
Exact Mass552.11
IUPAC Name10-(4-phenylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one hexafluorophosphate
SMILESCC(C)c1ccc2c(c1)c(=O)c1ccccc1[s+]2-c1ccc(-c2ccccc2)cc1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C28H23OS.F6P/c1-19(2)22-14-17-27-25(18-22)28(29)24-10-6-7-11-26(24)30(27)23-15-12-21(13-16-23)20-8-4-3-5-9-20;1-7(2,3,4,5)6/h3-19H,1-2H3;/q+1;-1
InChIKeyUHKYZKDZFIFLBK-UHFFFAOYSA-N
XLogP11.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.52
LogP ≤ 511.26
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 10-(4-phenylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one hexafluorophosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 10-(4-phenylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one hexafluorophosphate?
The IUPAC name of 10-(4-phenylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one hexafluorophosphate (CID 11857386) is 10-(4-phenylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one hexafluorophosphate.
What is the SMILES notation for 10-(4-phenylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one hexafluorophosphate?
The canonical SMILES for 10-(4-phenylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one hexafluorophosphate is CC(C)c1ccc2c(c1)c(=O)c1ccccc1[s+]2-c1ccc(-c2ccccc2)cc1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 10-(4-phenylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one hexafluorophosphate?
The InChIKey is UHKYZKDZFIFLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23OS.F6P/c1-19(2)22-14-17-27-25(18-22)28(29)24-10-6-7-11-26(24)30(27)23-15-12-21(13-16-23)20-8-4-3-5-9-20;1-7(2,3,4,5)6/h3-19H,1-2H3;/q+1;-1.
What are the key properties of 10-(4-phenylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one hexafluorophosphate?
10-(4-phenylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one hexafluorophosphate has a molecular weight of 552.52 g/mol, XLogP of 11.26, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-phenylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one hexafluorophosphate is sourced from PubChem (CID 11857386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).