hexakis(fluoro-dioxido-oxo-λ5-phosphane);dodecakis(1-(4-methylphenyl)-2-(1-methylpyridin-1-ium-2-yl)ethanone)

C180H192F6N12O30P6 — CID 173208366

IUPAChexakis(fluoro-dioxido-oxo-λ5-phosphane);dodecakis(1-(4-methylphenyl)-2-(1-methylpyridin-1-ium-2-yl)ethanone)
SMILESCc1ccc(C(=O)Cc2cccc[n+]2C)cc1.Cc1ccc(C(=O)Cc2cccc[n+]2C)cc1.Cc1ccc(C(=O)Cc2cccc[n+]2C)cc1.Cc1ccc(C(=O)Cc2cccc[n+]2C)cc1.Cc1ccc(C(=O)Cc2cccc[n+]2C)cc1.Cc1ccc(C(=O)Cc2cccc[n+]2C)cc1.Cc1ccc(C(=O)Cc2cccc[n+]2C)cc1.Cc1ccc(C(=O)Cc2cccc[n+]2C)cc1.Cc1ccc(C(=O)Cc2cccc[n+]2C)cc1.Cc1ccc(C(=O)Cc2cccc[n+]2C)cc1.Cc1ccc(C(=O)Cc2cccc[n+]2C)cc1.Cc1ccc(C(=O)Cc2cccc[n+]2C)cc1.O=P([O-])([O-])F.O=P([O-])([O-])F.O=P([O-])([O-])F.O=P([O-])([O-])F.O=P([O-])([O-])F.O=P([O-])([O-])F
InChIInChI=1S/12C15H16NO.6FH2O3P/c12*1-12-6-8-13(9-7-12)15(17)11-14-5-3-4-10-16(14)2;6*1-5(2,3)4/h12*3-10H,11H2,1-2H3;6*(H2,2,3,4)/q12*+1;;;;;;/p-12
InChIKeyCCDOHWBOCPTWLL-UHFFFAOYSA-B
MW3303.40 g/mol
LogP19.65
Rot. Bonds36

About hexakis(fluoro-dioxido-oxo-λ5-phosphane);dodecakis(1-(4-methylphenyl)-2-(1-methylpyridin-1-ium-2-yl)ethanone)

hexakis(fluoro-dioxido-oxo-λ5-phosphane);dodecakis(1-(4-methylphenyl)-2-(1-methylpyridin-1-ium-2-yl)ethanone) (PubChem CID 173208366) has the molecular formula C180H192F6N12O30P6 and a molecular weight of 3303.40 g/mol. Its IUPAC name is hexakis(fluoro-dioxido-oxo-λ5-phosphane);dodecakis(1-(4-methylphenyl)-2-(1-methylpyridin-1-ium-2-yl)ethanone).

Molecular Properties

Compound Namehexakis(fluoro-dioxido-oxo-λ5-phosphane);dodecakis(1-(4-methylphenyl)-2-(1-methylpyridin-1-ium-2-yl)ethanone)
PubChem CID173208366
Molecular FormulaC180H192F6N12O30P6
Molecular Weight3303.40 g/mol
Exact Mass3301.22
IUPAC Namehexakis(fluoro-dioxido-oxo-λ5-phosphane);dodecakis(1-(4-methylphenyl)-2-(1-methylpyridin-1-ium-2-yl)ethanone)
SMILESCc1ccc(C(=O)Cc2cccc[n+]2C)cc1.Cc1ccc(C(=O)Cc2cccc[n+]2C)cc1.Cc1ccc(C(=O)Cc2cccc[n+]2C)cc1.Cc1ccc(C(=O)Cc2cccc[n+]2C)cc1.Cc1ccc(C(=O)Cc2cccc[n+]2C)cc1.Cc1ccc(C(=O)Cc2cccc[n+]2C)cc1.Cc1ccc(C(=O)Cc2cccc[n+]2C)cc1.Cc1ccc(C(=O)Cc2cccc[n+]2C)cc1.Cc1ccc(C(=O)Cc2cccc[n+]2C)cc1.Cc1ccc(C(=O)Cc2cccc[n+]2C)cc1.Cc1ccc(C(=O)Cc2cccc[n+]2C)cc1.Cc1ccc(C(=O)Cc2cccc[n+]2C)cc1.O=P([O-])([O-])F.O=P([O-])([O-])F.O=P([O-])([O-])F.O=P([O-])([O-])F.O=P([O-])([O-])F.O=P([O-])([O-])F
InChIInChI=1S/12C15H16NO.6FH2O3P/c12*1-12-6-8-13(9-7-12)15(17)11-14-5-3-4-10-16(14)2;6*1-5(2,3)4/h12*3-10H,11H2,1-2H3;6*(H2,2,3,4)/q12*+1;;;;;;/p-12
InChIKeyCCDOHWBOCPTWLL-UHFFFAOYSA-B
XLogP19.65
TPSA630.54 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds36
Heavy Atoms234
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003303.40
LogP ≤ 519.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-hydroxyphenyl)-1-(4-methylphenyl)ethanone
CID 2303827
1-(1-methylpyridin-1-ium-2-yl)propan-2-one;hydrobromide
CID 126957614
N-butyl-2-(1-methylpyridin-1-ium-2-yl)acetamide
CID 71420034
1-(4-methylphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone iodide
CID 14438050
2-(3-aminophenyl)-1-(4-methylphenyl)ethanone
CID 116577086
2-(2-bromopyridin-1-ium-1-yl)-1-(4-methylphenyl)ethanone bromide
CID 21177477
2-[6-[2-(4-bromophenyl)-2-oxoethyl]-1-methylpyridin-1-ium-2-yl]-1-phenylethanone
CID 22719854
3-fluoro-1-(4-methylphenyl)propan-1-one
CID 89142724
1-methyl-2-[3-(1-methylpyridin-1-ium-2-yl)propyl]pyridin-1-ium
CID 58017438
1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)ethanone
CID 22350061
4,4-difluoro-1-(4-methylphenyl)-3-phenylbut-3-en-1-one
CID 132577802
1-(4-methylphenyl)-2-pyridin-4-ylethanone
CID 11367827

Frequently Asked Questions

What is the IUPAC name of hexakis(fluoro-dioxido-oxo-λ5-phosphane);dodecakis(1-(4-methylphenyl)-2-(1-methylpyridin-1-ium-2-yl)ethanone)?
The IUPAC name of hexakis(fluoro-dioxido-oxo-λ5-phosphane);dodecakis(1-(4-methylphenyl)-2-(1-methylpyridin-1-ium-2-yl)ethanone) (CID 173208366) is hexakis(fluoro-dioxido-oxo-λ5-phosphane);dodecakis(1-(4-methylphenyl)-2-(1-methylpyridin-1-ium-2-yl)ethanone).
What is the SMILES notation for hexakis(fluoro-dioxido-oxo-λ5-phosphane);dodecakis(1-(4-methylphenyl)-2-(1-methylpyridin-1-ium-2-yl)ethanone)?
The canonical SMILES for hexakis(fluoro-dioxido-oxo-λ5-phosphane);dodecakis(1-(4-methylphenyl)-2-(1-methylpyridin-1-ium-2-yl)ethanone) is Cc1ccc(C(=O)Cc2cccc[n+]2C)cc1.Cc1ccc(C(=O)Cc2cccc[n+]2C)cc1.Cc1ccc(C(=O)Cc2cccc[n+]2C)cc1.Cc1ccc(C(=O)Cc2cccc[n+]2C)cc1.Cc1ccc(C(=O)Cc2cccc[n+]2C)cc1.Cc1ccc(C(=O)Cc2cccc[n+]2C)cc1.Cc1ccc(C(=O)Cc2cccc[n+]2C)cc1.Cc1ccc(C(=O)Cc2cccc[n+]2C)cc1.Cc1ccc(C(=O)Cc2cccc[n+]2C)cc1.Cc1ccc(C(=O)Cc2cccc[n+]2C)cc1.Cc1ccc(C(=O)Cc2cccc[n+]2C)cc1.Cc1ccc(C(=O)Cc2cccc[n+]2C)cc1.O=P([O-])([O-])F.O=P([O-])([O-])F.O=P([O-])([O-])F.O=P([O-])([O-])F.O=P([O-])([O-])F.O=P([O-])([O-])F.
What is the InChIKey of hexakis(fluoro-dioxido-oxo-λ5-phosphane);dodecakis(1-(4-methylphenyl)-2-(1-methylpyridin-1-ium-2-yl)ethanone)?
The InChIKey is CCDOHWBOCPTWLL-UHFFFAOYSA-B. The full InChI is InChI=1S/12C15H16NO.6FH2O3P/c12*1-12-6-8-13(9-7-12)15(17)11-14-5-3-4-10-16(14)2;6*1-5(2,3)4/h12*3-10H,11H2,1-2H3;6*(H2,2,3,4)/q12*+1;;;;;;/p-12.
What are the key properties of hexakis(fluoro-dioxido-oxo-λ5-phosphane);dodecakis(1-(4-methylphenyl)-2-(1-methylpyridin-1-ium-2-yl)ethanone)?
hexakis(fluoro-dioxido-oxo-λ5-phosphane);dodecakis(1-(4-methylphenyl)-2-(1-methylpyridin-1-ium-2-yl)ethanone) has a molecular weight of 3303.40 g/mol, XLogP of 19.65, 36 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(fluoro-dioxido-oxo-λ5-phosphane);dodecakis(1-(4-methylphenyl)-2-(1-methylpyridin-1-ium-2-yl)ethanone) is sourced from PubChem (CID 173208366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).