bis(bis[2-(6-methylheptyl)phenyl] phosphate);nickel(2+)

C56H84NiO8P2 — CID 88827177

IUPACbis(bis[2-(6-methylheptyl)phenyl] phosphate);nickel(2+)
SMILESCC(C)CCCCCc1ccccc1OP(=O)([O-])Oc1ccccc1CCCCCC(C)C.CC(C)CCCCCc1ccccc1OP(=O)([O-])Oc1ccccc1CCCCCC(C)C.[Ni+2]
InChIInChI=1S/2C28H43O4P.Ni/c2*1-23(2)15-7-5-9-17-25-19-11-13-21-27(25)31-33(29,30)32-28-22-14-12-20-26(28)18-10-6-8-16-24(3)4;/h2*11-14,19-24H,5-10,15-18H2,1-4H3,(H,29,30);/q;;+2/p-2
InChIKeySHPARFJXIFMDHE-UHFFFAOYSA-L
MW1005.92 g/mol
LogP16.26
Rot. Bonds32

About bis(bis[2-(6-methylheptyl)phenyl] phosphate);nickel(2+)

bis(bis[2-(6-methylheptyl)phenyl] phosphate);nickel(2+) (PubChem CID 88827177) has the molecular formula C56H84NiO8P2 and a molecular weight of 1005.92 g/mol. Its IUPAC name is bis(bis[2-(6-methylheptyl)phenyl] phosphate);nickel(2+).

Molecular Properties

Compound Namebis(bis[2-(6-methylheptyl)phenyl] phosphate);nickel(2+)
PubChem CID88827177
Molecular FormulaC56H84NiO8P2
Molecular Weight1005.92 g/mol
Exact Mass1004.50
IUPAC Namebis(bis[2-(6-methylheptyl)phenyl] phosphate);nickel(2+)
SMILESCC(C)CCCCCc1ccccc1OP(=O)([O-])Oc1ccccc1CCCCCC(C)C.CC(C)CCCCCc1ccccc1OP(=O)([O-])Oc1ccccc1CCCCCC(C)C.[Ni+2]
InChIInChI=1S/2C28H43O4P.Ni/c2*1-23(2)15-7-5-9-17-25-19-11-13-21-27(25)31-33(29,30)32-28-22-14-12-20-26(28)18-10-6-8-16-24(3)4;/h2*11-14,19-24H,5-10,15-18H2,1-4H3,(H,29,30);/q;;+2/p-2
InChIKeySHPARFJXIFMDHE-UHFFFAOYSA-L
XLogP16.26
TPSA117.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001005.92
LogP ≤ 516.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis([2-(7-methyloctyl)phenoxy]-dioxido-sulfanylidene-λ5-phosphane);molybdenum(4+)
CID 142755558
bis(2-heptylphenyl) phosphate;zinc
CID 140565321
bis(bis(2-butylphenyl) phosphate);nickel(2+)
CID 88827321
(2-butylphenyl) phenyl phosphate
CID 18924623
lithium (2-octylphenyl) phosphate
CID 21408120
dialuminum;tris((2-nonylphenyl) phosphate)
CID 173352283
(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
2-(10-methylundecyl)benzenesulfonic acid
CID 14767697
2-(6-methylheptyl)benzoic acid
CID 23133407

Frequently Asked Questions

What is the IUPAC name of bis(bis[2-(6-methylheptyl)phenyl] phosphate);nickel(2+)?
The IUPAC name of bis(bis[2-(6-methylheptyl)phenyl] phosphate);nickel(2+) (CID 88827177) is bis(bis[2-(6-methylheptyl)phenyl] phosphate);nickel(2+).
What is the SMILES notation for bis(bis[2-(6-methylheptyl)phenyl] phosphate);nickel(2+)?
The canonical SMILES for bis(bis[2-(6-methylheptyl)phenyl] phosphate);nickel(2+) is CC(C)CCCCCc1ccccc1OP(=O)([O-])Oc1ccccc1CCCCCC(C)C.CC(C)CCCCCc1ccccc1OP(=O)([O-])Oc1ccccc1CCCCCC(C)C.[Ni+2].
What is the InChIKey of bis(bis[2-(6-methylheptyl)phenyl] phosphate);nickel(2+)?
The InChIKey is SHPARFJXIFMDHE-UHFFFAOYSA-L. The full InChI is InChI=1S/2C28H43O4P.Ni/c2*1-23(2)15-7-5-9-17-25-19-11-13-21-27(25)31-33(29,30)32-28-22-14-12-20-26(28)18-10-6-8-16-24(3)4;/h2*11-14,19-24H,5-10,15-18H2,1-4H3,(H,29,30);/q;;+2/p-2.
What are the key properties of bis(bis[2-(6-methylheptyl)phenyl] phosphate);nickel(2+)?
bis(bis[2-(6-methylheptyl)phenyl] phosphate);nickel(2+) has a molecular weight of 1005.92 g/mol, XLogP of 16.26, 32 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(bis[2-(6-methylheptyl)phenyl] phosphate);nickel(2+) is sourced from PubChem (CID 88827177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).