pentafluoro-λ5-stibane;10-(4-phenylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one;fluoride

C28H23F6OSSb — CID 160801632

IUPACpentafluoro-λ5-stibane;10-(4-phenylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one;fluoride
SMILESCC(C)c1ccc2c(c1)c(=O)c1ccccc1[s+]2-c1ccc(-c2ccccc2)cc1.F[Sb](F)(F)(F)F.[F-]
InChIInChI=1S/C28H23OS.6FH.Sb/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;;;;;;;/h3-19H,1-2H3;6*1H;/q+1;;;;;;;+5/p-6
InChIKeySDDMAIJGAHWFAM-UHFFFAOYSA-H
MW643.31 g/mol
LogP6.61
Rot. Bonds3

About pentafluoro-λ5-stibane;10-(4-phenylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one;fluoride

pentafluoro-λ5-stibane;10-(4-phenylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one;fluoride (PubChem CID 160801632) has the molecular formula C28H23F6OSSb and a molecular weight of 643.31 g/mol. Its IUPAC name is pentafluoro-λ5-stibane;10-(4-phenylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one;fluoride.

Molecular Properties

Compound Namepentafluoro-λ5-stibane;10-(4-phenylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one;fluoride
PubChem CID160801632
Molecular FormulaC28H23F6OSSb
Molecular Weight643.31 g/mol
Exact Mass642.04
IUPAC Namepentafluoro-λ5-stibane;10-(4-phenylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one;fluoride
SMILESCC(C)c1ccc2c(c1)c(=O)c1ccccc1[s+]2-c1ccc(-c2ccccc2)cc1.F[Sb](F)(F)(F)F.[F-]
InChIInChI=1S/C28H23OS.6FH.Sb/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;;;;;;;/h3-19H,1-2H3;6*1H;/q+1;;;;;;;+5/p-6
InChIKeySDDMAIJGAHWFAM-UHFFFAOYSA-H
XLogP6.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.31
LogP ≤ 56.61
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of pentafluoro-λ5-stibane;10-(4-phenylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one;fluoride?
The IUPAC name of pentafluoro-λ5-stibane;10-(4-phenylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one;fluoride (CID 160801632) is pentafluoro-λ5-stibane;10-(4-phenylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one;fluoride.
What is the SMILES notation for pentafluoro-λ5-stibane;10-(4-phenylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one;fluoride?
The canonical SMILES for pentafluoro-λ5-stibane;10-(4-phenylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one;fluoride is CC(C)c1ccc2c(c1)c(=O)c1ccccc1[s+]2-c1ccc(-c2ccccc2)cc1.F[Sb](F)(F)(F)F.[F-].
What is the InChIKey of pentafluoro-λ5-stibane;10-(4-phenylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one;fluoride?
The InChIKey is SDDMAIJGAHWFAM-UHFFFAOYSA-H. The full InChI is InChI=1S/C28H23OS.6FH.Sb/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;;;;;;;/h3-19H,1-2H3;6*1H;/q+1;;;;;;;+5/p-6.
What are the key properties of pentafluoro-λ5-stibane;10-(4-phenylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one;fluoride?
pentafluoro-λ5-stibane;10-(4-phenylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one;fluoride has a molecular weight of 643.31 g/mol, XLogP of 6.61, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pentafluoro-λ5-stibane;10-(4-phenylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one;fluoride is sourced from PubChem (CID 160801632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).