bis(bis(2-butylphenyl) phosphate);nickel(2+)

C40H52NiO8P2 — CID 88827321

IUPACbis(bis(2-butylphenyl) phosphate);nickel(2+)
SMILESCCCCc1ccccc1OP(=O)([O-])Oc1ccccc1CCCC.CCCCc1ccccc1OP(=O)([O-])Oc1ccccc1CCCC.[Ni+2]
InChIInChI=1S/2C20H27O4P.Ni/c2*1-3-5-11-17-13-7-9-15-19(17)23-25(21,22)24-20-16-10-8-14-18(20)12-6-4-2;/h2*7-10,13-16H,3-6,11-12H2,1-2H3,(H,21,22);/q;;+2/p-2
InChIKeyPCFAEJXONOIXBS-UHFFFAOYSA-L
MW781.49 g/mol
LogP10.59
Rot. Bonds20

About bis(bis(2-butylphenyl) phosphate);nickel(2+)

bis(bis(2-butylphenyl) phosphate);nickel(2+) (PubChem CID 88827321) has the molecular formula C40H52NiO8P2 and a molecular weight of 781.49 g/mol. Its IUPAC name is bis(bis(2-butylphenyl) phosphate);nickel(2+).

Molecular Properties

Compound Namebis(bis(2-butylphenyl) phosphate);nickel(2+)
PubChem CID88827321
Molecular FormulaC40H52NiO8P2
Molecular Weight781.49 g/mol
Exact Mass780.25
IUPAC Namebis(bis(2-butylphenyl) phosphate);nickel(2+)
SMILESCCCCc1ccccc1OP(=O)([O-])Oc1ccccc1CCCC.CCCCc1ccccc1OP(=O)([O-])Oc1ccccc1CCCC.[Ni+2]
InChIInChI=1S/2C20H27O4P.Ni/c2*1-3-5-11-17-13-7-9-15-19(17)23-25(21,22)24-20-16-10-8-14-18(20)12-6-4-2;/h2*7-10,13-16H,3-6,11-12H2,1-2H3,(H,21,22);/q;;+2/p-2
InChIKeyPCFAEJXONOIXBS-UHFFFAOYSA-L
XLogP10.59
TPSA117.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.49
LogP ≤ 510.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2-butylphenyl) phenyl phosphate
CID 18924623
bis(2-heptylphenyl) phosphate;zinc
CID 140565321
lithium (2-octylphenyl) phosphate
CID 21408120
dialuminum;tris((2-nonylphenyl) phosphate)
CID 173352283
bis(bis[2-(6-methylheptyl)phenyl] phosphate);nickel(2+)
CID 88827177
1-butyl-2-[(2-butylphenoxy)-(2-butylphenyl)phosphoryl]oxybenzene
CID 141046812
(2-nonylphenyl) bis(2-octylphenyl) phosphate
CID 71349653
bis(2-hexylphenyl) hydrogen phosphate
CID 14671068
(2-nonadecylphenyl) dihydrogen phosphate
CID 122612109
(2-nonylphenyl) dihydrogen phosphate
CID 14048761
sodium;hydride;(2-octylphenyl) dihydrogen phosphate
CID 173327470
zinc (2-octylphenoxy)-oxido-sulfanylidene-sulfido-λ5-phosphane
CID 70606516

Frequently Asked Questions

What is the IUPAC name of bis(bis(2-butylphenyl) phosphate);nickel(2+)?
The IUPAC name of bis(bis(2-butylphenyl) phosphate);nickel(2+) (CID 88827321) is bis(bis(2-butylphenyl) phosphate);nickel(2+).
What is the SMILES notation for bis(bis(2-butylphenyl) phosphate);nickel(2+)?
The canonical SMILES for bis(bis(2-butylphenyl) phosphate);nickel(2+) is CCCCc1ccccc1OP(=O)([O-])Oc1ccccc1CCCC.CCCCc1ccccc1OP(=O)([O-])Oc1ccccc1CCCC.[Ni+2].
What is the InChIKey of bis(bis(2-butylphenyl) phosphate);nickel(2+)?
The InChIKey is PCFAEJXONOIXBS-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H27O4P.Ni/c2*1-3-5-11-17-13-7-9-15-19(17)23-25(21,22)24-20-16-10-8-14-18(20)12-6-4-2;/h2*7-10,13-16H,3-6,11-12H2,1-2H3,(H,21,22);/q;;+2/p-2.
What are the key properties of bis(bis(2-butylphenyl) phosphate);nickel(2+)?
bis(bis(2-butylphenyl) phosphate);nickel(2+) has a molecular weight of 781.49 g/mol, XLogP of 10.59, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(bis(2-butylphenyl) phosphate);nickel(2+) is sourced from PubChem (CID 88827321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).