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

C34H43F6OSSb — CID 159501382

IUPAC10-(4-dodecylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one;pentafluoro-λ5-stibane;fluoride
SMILESCCCCCCCCCCCCc1ccc(-[s+]2c3ccccc3c(=O)c3cc(C(C)C)ccc32)cc1.F[Sb](F)(F)(F)F.[F-]
InChIInChI=1S/C34H43OS.6FH.Sb/c1-4-5-6-7-8-9-10-11-12-13-16-27-19-22-29(23-20-27)36-32-18-15-14-17-30(32)34(35)31-25-28(26(2)3)21-24-33(31)36;;;;;;;/h14-15,17-26H,4-13,16H2,1-3H3;6*1H;/q+1;;;;;;;+5/p-6
InChIKeyLZKQORRNNIQXFJ-UHFFFAOYSA-H
MW735.53 g/mol
LogP9.40
Rot. Bonds13

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

10-(4-dodecylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one;pentafluoro-λ5-stibane;fluoride (PubChem CID 159501382) has the molecular formula C34H43F6OSSb and a molecular weight of 735.53 g/mol. Its IUPAC name is 10-(4-dodecylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one;pentafluoro-λ5-stibane;fluoride.

Molecular Properties

Compound Name10-(4-dodecylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one;pentafluoro-λ5-stibane;fluoride
PubChem CID159501382
Molecular FormulaC34H43F6OSSb
Molecular Weight735.53 g/mol
Exact Mass734.20
IUPAC Name10-(4-dodecylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one;pentafluoro-λ5-stibane;fluoride
SMILESCCCCCCCCCCCCc1ccc(-[s+]2c3ccccc3c(=O)c3cc(C(C)C)ccc32)cc1.F[Sb](F)(F)(F)F.[F-]
InChIInChI=1S/C34H43OS.6FH.Sb/c1-4-5-6-7-8-9-10-11-12-13-16-27-19-22-29(23-20-27)36-32-18-15-14-17-30(32)34(35)31-25-28(26(2)3)21-24-33(31)36;;;;;;;/h14-15,17-26H,4-13,16H2,1-3H3;6*1H;/q+1;;;;;;;+5/p-6
InChIKeyLZKQORRNNIQXFJ-UHFFFAOYSA-H
XLogP9.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.53
LogP ≤ 59.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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pentadecane;pentadecylbenzene
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octylbenzene
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octacosylbenzene
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pentanonacontylbenzene
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Frequently Asked Questions

What is the IUPAC name of 10-(4-dodecylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one;pentafluoro-λ5-stibane;fluoride?
The IUPAC name of 10-(4-dodecylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one;pentafluoro-λ5-stibane;fluoride (CID 159501382) is 10-(4-dodecylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one;pentafluoro-λ5-stibane;fluoride.
What is the SMILES notation for 10-(4-dodecylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one;pentafluoro-λ5-stibane;fluoride?
The canonical SMILES for 10-(4-dodecylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one;pentafluoro-λ5-stibane;fluoride is CCCCCCCCCCCCc1ccc(-[s+]2c3ccccc3c(=O)c3cc(C(C)C)ccc32)cc1.F[Sb](F)(F)(F)F.[F-].
What is the InChIKey of 10-(4-dodecylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one;pentafluoro-λ5-stibane;fluoride?
The InChIKey is LZKQORRNNIQXFJ-UHFFFAOYSA-H. The full InChI is InChI=1S/C34H43OS.6FH.Sb/c1-4-5-6-7-8-9-10-11-12-13-16-27-19-22-29(23-20-27)36-32-18-15-14-17-30(32)34(35)31-25-28(26(2)3)21-24-33(31)36;;;;;;;/h14-15,17-26H,4-13,16H2,1-3H3;6*1H;/q+1;;;;;;;+5/p-6.
What are the key properties of 10-(4-dodecylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one;pentafluoro-λ5-stibane;fluoride?
10-(4-dodecylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one;pentafluoro-λ5-stibane;fluoride has a molecular weight of 735.53 g/mol, XLogP of 9.40, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-dodecylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one;pentafluoro-λ5-stibane;fluoride is sourced from PubChem (CID 159501382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).