bis(diphenylphosphorylbenzene);erbium;tris(5-methyl-4-(2-methylpropanoyl)-2-phenyl-1H-pyrazol-3-one)

C78H78ErN6O8P2 — CID 173272004

IUPACbis(diphenylphosphorylbenzene);erbium;tris(5-methyl-4-(2-methylpropanoyl)-2-phenyl-1H-pyrazol-3-one)
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1C(=O)C(C)C.Cc1[nH]n(-c2ccccc2)c(=O)c1C(=O)C(C)C.Cc1[nH]n(-c2ccccc2)c(=O)c1C(=O)C(C)C.O=P(c1ccccc1)(c1ccccc1)c1ccccc1.O=P(c1ccccc1)(c1ccccc1)c1ccccc1.[Er]
InChIInChI=1S/2C18H15OP.3C14H16N2O2.Er/c2*19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*1-9(2)13(17)12-10(3)15-16(14(12)18)11-7-5-4-6-8-11;/h2*1-15H;3*4-9,15H,1-3H3;
InChIKeyJUGQUVLNUJUOOL-UHFFFAOYSA-N
MW1456.72 g/mol
LogP13.59
Rot. Bonds15

About bis(diphenylphosphorylbenzene);erbium;tris(5-methyl-4-(2-methylpropanoyl)-2-phenyl-1H-pyrazol-3-one)

bis(diphenylphosphorylbenzene);erbium;tris(5-methyl-4-(2-methylpropanoyl)-2-phenyl-1H-pyrazol-3-one) (PubChem CID 173272004) has the molecular formula C78H78ErN6O8P2 and a molecular weight of 1456.72 g/mol. Its IUPAC name is bis(diphenylphosphorylbenzene);erbium;tris(5-methyl-4-(2-methylpropanoyl)-2-phenyl-1H-pyrazol-3-one).

Molecular Properties

Compound Namebis(diphenylphosphorylbenzene);erbium;tris(5-methyl-4-(2-methylpropanoyl)-2-phenyl-1H-pyrazol-3-one)
PubChem CID173272004
Molecular FormulaC78H78ErN6O8P2
Molecular Weight1456.72 g/mol
Exact Mass1454.47
IUPAC Namebis(diphenylphosphorylbenzene);erbium;tris(5-methyl-4-(2-methylpropanoyl)-2-phenyl-1H-pyrazol-3-one)
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1C(=O)C(C)C.Cc1[nH]n(-c2ccccc2)c(=O)c1C(=O)C(C)C.Cc1[nH]n(-c2ccccc2)c(=O)c1C(=O)C(C)C.O=P(c1ccccc1)(c1ccccc1)c1ccccc1.O=P(c1ccccc1)(c1ccccc1)c1ccccc1.[Er]
InChIInChI=1S/2C18H15OP.3C14H16N2O2.Er/c2*19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*1-9(2)13(17)12-10(3)15-16(14(12)18)11-7-5-4-6-8-11;/h2*1-15H;3*4-9,15H,1-3H3;
InChIKeyJUGQUVLNUJUOOL-UHFFFAOYSA-N
XLogP13.59
TPSA198.72 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001456.72
LogP ≤ 513.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

tris(4-(2,2-dimethylpropanoyl)-5-methyl-2-phenyl-1H-pyrazol-3-one);gadolinium
CID 158131704
N-(4-fluorophenyl)-2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-2-oxoacetamide
CID 2325093
4-[(E)-3-chlorobut-2-enoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 6165996
bis(4-benzoyl-5-methyl-2-phenyl-1H-pyrazol-3-one);diphenyltin
CID 50897176
5-methyl-4-[1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethyl]-2-phenyl-1H-pyrazol-3-one
CID 147475036
5-methyl-4-[2-methyl-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propyl]-2-phenyl-1H-pyrazol-3-one
CID 11475141
4-[C-ethyl-N-[2-[1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propylideneamino]ethyl]carbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 139206322
ethyl 5-methyl-3-oxo-2-phenyl-1H-pyrazole-4-carbodithioate
CID 2738114
4-(2-methylpropanoyl)-2-phenyl-1H-pyrazol-3-one
CID 174459368
4-diethoxyphosphoryl-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 72947436
4-(4-acetyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid
CID 23468170
3-bromo-N-[(Z)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylideneamino]benzamide
CID 135648521

Frequently Asked Questions

What is the IUPAC name of bis(diphenylphosphorylbenzene);erbium;tris(5-methyl-4-(2-methylpropanoyl)-2-phenyl-1H-pyrazol-3-one)?
The IUPAC name of bis(diphenylphosphorylbenzene);erbium;tris(5-methyl-4-(2-methylpropanoyl)-2-phenyl-1H-pyrazol-3-one) (CID 173272004) is bis(diphenylphosphorylbenzene);erbium;tris(5-methyl-4-(2-methylpropanoyl)-2-phenyl-1H-pyrazol-3-one).
What is the SMILES notation for bis(diphenylphosphorylbenzene);erbium;tris(5-methyl-4-(2-methylpropanoyl)-2-phenyl-1H-pyrazol-3-one)?
The canonical SMILES for bis(diphenylphosphorylbenzene);erbium;tris(5-methyl-4-(2-methylpropanoyl)-2-phenyl-1H-pyrazol-3-one) is Cc1[nH]n(-c2ccccc2)c(=O)c1C(=O)C(C)C.Cc1[nH]n(-c2ccccc2)c(=O)c1C(=O)C(C)C.Cc1[nH]n(-c2ccccc2)c(=O)c1C(=O)C(C)C.O=P(c1ccccc1)(c1ccccc1)c1ccccc1.O=P(c1ccccc1)(c1ccccc1)c1ccccc1.[Er].
What is the InChIKey of bis(diphenylphosphorylbenzene);erbium;tris(5-methyl-4-(2-methylpropanoyl)-2-phenyl-1H-pyrazol-3-one)?
The InChIKey is JUGQUVLNUJUOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H15OP.3C14H16N2O2.Er/c2*19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*1-9(2)13(17)12-10(3)15-16(14(12)18)11-7-5-4-6-8-11;/h2*1-15H;3*4-9,15H,1-3H3;.
What are the key properties of bis(diphenylphosphorylbenzene);erbium;tris(5-methyl-4-(2-methylpropanoyl)-2-phenyl-1H-pyrazol-3-one)?
bis(diphenylphosphorylbenzene);erbium;tris(5-methyl-4-(2-methylpropanoyl)-2-phenyl-1H-pyrazol-3-one) has a molecular weight of 1456.72 g/mol, XLogP of 13.59, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(diphenylphosphorylbenzene);erbium;tris(5-methyl-4-(2-methylpropanoyl)-2-phenyl-1H-pyrazol-3-one) is sourced from PubChem (CID 173272004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).