hydroxy-[hydroxy-[hydroxy(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium;2-methyl-1-[10-(2-methylprop-2-enoyl)anthracen-9-yl]prop-2-en-1-one

C22H21O10P3+2 — CID 157274967

IUPAChydroxy-[hydroxy-[hydroxy(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium;2-methyl-1-[10-(2-methylprop-2-enoyl)anthracen-9-yl]prop-2-en-1-one
SMILESC=C(C)C(=O)c1c2ccccc2c(C(=O)C(=C)C)c2ccccc12.O=[P+](O)OP(=O)(O)O[P+](=O)O
InChIInChI=1S/C22H18O2.HO8P3/c1-13(2)21(23)19-15-9-5-7-11-17(15)20(22(24)14(3)4)18-12-8-6-10-16(18)19;1-9(2)7-11(5,6)8-10(3)4/h5-12H,1,3H2,2,4H3;(H-2,1,2,3,4,5,6)/p+2
InChIKeyKGHDRGCCNACDKE-UHFFFAOYSA-P
MW538.32 g/mol
LogP5.93
Rot. Bonds8

About hydroxy-[hydroxy-[hydroxy(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium;2-methyl-1-[10-(2-methylprop-2-enoyl)anthracen-9-yl]prop-2-en-1-one

hydroxy-[hydroxy-[hydroxy(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium;2-methyl-1-[10-(2-methylprop-2-enoyl)anthracen-9-yl]prop-2-en-1-one (PubChem CID 157274967) has the molecular formula C22H21O10P3+2 and a molecular weight of 538.32 g/mol. Its IUPAC name is hydroxy-[hydroxy-[hydroxy(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium;2-methyl-1-[10-(2-methylprop-2-enoyl)anthracen-9-yl]prop-2-en-1-one.

Molecular Properties

Compound Namehydroxy-[hydroxy-[hydroxy(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium;2-methyl-1-[10-(2-methylprop-2-enoyl)anthracen-9-yl]prop-2-en-1-one
PubChem CID157274967
Molecular FormulaC22H21O10P3+2
Molecular Weight538.32 g/mol
Exact Mass538.03
IUPAC Namehydroxy-[hydroxy-[hydroxy(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium;2-methyl-1-[10-(2-methylprop-2-enoyl)anthracen-9-yl]prop-2-en-1-one
SMILESC=C(C)C(=O)c1c2ccccc2c(C(=O)C(=C)C)c2ccccc12.O=[P+](O)OP(=O)(O)O[P+](=O)O
InChIInChI=1S/C22H18O2.HO8P3/c1-13(2)21(23)19-15-9-5-7-11-17(15)20(22(24)14(3)4)18-12-8-6-10-16(18)19;1-9(2)7-11(5,6)8-10(3)4/h5-12H,1,3H2,2,4H3;(H-2,1,2,3,4,5,6)/p+2
InChIKeyKGHDRGCCNACDKE-UHFFFAOYSA-P
XLogP5.93
TPSA164.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.32
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

hydroxy-[hydroxy-[hydroxy(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium;triazine
CID 159387391
1-(10-acetylanthracen-9-yl)ethanone
CID 12739255
[2-(2-methylprop-2-enoyl)anthracen-1-yl]phosphonic acid
CID 150400148
2-methylprop-2-enoic acid;phenoxy dihydrogen phosphate
CID 161397603
10-(2-methylprop-2-enoyloxymethyl)anthracene-9-carboxylic acid
CID 129174154
1-(2-aminoanthracen-1-yl)-2-methylprop-2-en-1-one
CID 174365410
dimethyl anthracene-9,10-dicarboxylate
CID 139057809
1-(4-acetyl-2,3-dihydroxynaphthalen-1-yl)ethanone
CID 57373259
1-(10-methoxyanthracen-9-yl)ethanone
CID 176915779
(2-anthracen-9-yl-2-oxoethyl) 2-methylprop-2-enoate
CID 158316032
CID 159564409
CID 159564409
methyl-[methyl(phenyl)phosphoryl]oxy-oxophosphanium
CID 174783922

Frequently Asked Questions

What is the IUPAC name of hydroxy-[hydroxy-[hydroxy(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium;2-methyl-1-[10-(2-methylprop-2-enoyl)anthracen-9-yl]prop-2-en-1-one?
The IUPAC name of hydroxy-[hydroxy-[hydroxy(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium;2-methyl-1-[10-(2-methylprop-2-enoyl)anthracen-9-yl]prop-2-en-1-one (CID 157274967) is hydroxy-[hydroxy-[hydroxy(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium;2-methyl-1-[10-(2-methylprop-2-enoyl)anthracen-9-yl]prop-2-en-1-one.
What is the SMILES notation for hydroxy-[hydroxy-[hydroxy(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium;2-methyl-1-[10-(2-methylprop-2-enoyl)anthracen-9-yl]prop-2-en-1-one?
The canonical SMILES for hydroxy-[hydroxy-[hydroxy(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium;2-methyl-1-[10-(2-methylprop-2-enoyl)anthracen-9-yl]prop-2-en-1-one is C=C(C)C(=O)c1c2ccccc2c(C(=O)C(=C)C)c2ccccc12.O=[P+](O)OP(=O)(O)O[P+](=O)O.
What is the InChIKey of hydroxy-[hydroxy-[hydroxy(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium;2-methyl-1-[10-(2-methylprop-2-enoyl)anthracen-9-yl]prop-2-en-1-one?
The InChIKey is KGHDRGCCNACDKE-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H18O2.HO8P3/c1-13(2)21(23)19-15-9-5-7-11-17(15)20(22(24)14(3)4)18-12-8-6-10-16(18)19;1-9(2)7-11(5,6)8-10(3)4/h5-12H,1,3H2,2,4H3;(H-2,1,2,3,4,5,6)/p+2.
What are the key properties of hydroxy-[hydroxy-[hydroxy(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium;2-methyl-1-[10-(2-methylprop-2-enoyl)anthracen-9-yl]prop-2-en-1-one?
hydroxy-[hydroxy-[hydroxy(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium;2-methyl-1-[10-(2-methylprop-2-enoyl)anthracen-9-yl]prop-2-en-1-one has a molecular weight of 538.32 g/mol, XLogP of 5.93, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[hydroxy-[hydroxy(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium;2-methyl-1-[10-(2-methylprop-2-enoyl)anthracen-9-yl]prop-2-en-1-one is sourced from PubChem (CID 157274967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).