bis(2-heptylphenyl) phosphate;zinc

C26H38O4PZn- — CID 140565321

IUPACbis(2-heptylphenyl) phosphate;zinc
SMILESCCCCCCCc1ccccc1OP(=O)([O-])Oc1ccccc1CCCCCCC.[Zn]
InChIInChI=1S/C26H39O4P.Zn/c1-3-5-7-9-11-17-23-19-13-15-21-25(23)29-31(27,28)30-26-22-16-14-20-24(26)18-12-10-8-6-4-2;/h13-16,19-22H,3-12,17-18H2,1-2H3,(H,27,28);/p-1
InChIKeyCHUBFFBPEGBMOB-UHFFFAOYSA-M
MW510.95 g/mol
LogP7.64
Rot. Bonds16

About bis(2-heptylphenyl) phosphate;zinc

bis(2-heptylphenyl) phosphate;zinc (PubChem CID 140565321) has the molecular formula C26H38O4PZn- and a molecular weight of 510.95 g/mol. Its IUPAC name is bis(2-heptylphenyl) phosphate;zinc.

Molecular Properties

Compound Namebis(2-heptylphenyl) phosphate;zinc
PubChem CID140565321
Molecular FormulaC26H38O4PZn-
Molecular Weight510.95 g/mol
Exact Mass509.18
IUPAC Namebis(2-heptylphenyl) phosphate;zinc
SMILESCCCCCCCc1ccccc1OP(=O)([O-])Oc1ccccc1CCCCCCC.[Zn]
InChIInChI=1S/C26H39O4P.Zn/c1-3-5-7-9-11-17-23-19-13-15-21-25(23)29-31(27,28)30-26-22-16-14-20-24(26)18-12-10-8-6-4-2;/h13-16,19-22H,3-12,17-18H2,1-2H3,(H,27,28);/p-1
InChIKeyCHUBFFBPEGBMOB-UHFFFAOYSA-M
XLogP7.64
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.95
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 173352283
(2-nonylphenyl) bis(2-octylphenyl) phosphate
CID 71349653
(2-butylphenyl) phenyl phosphate
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bis(2-hexylphenyl) hydrogen phosphate
CID 14671068
(2-nonadecylphenyl) dihydrogen phosphate
CID 122612109
(2-nonylphenyl) dihydrogen phosphate
CID 14048761
bis(bis[2-(6-methylheptyl)phenyl] phosphate);nickel(2+)
CID 88827177
sodium;hydride;(2-octylphenyl) dihydrogen phosphate
CID 173327470
zinc (2-octylphenoxy)-oxido-sulfanylidene-sulfido-λ5-phosphane
CID 70606516
ethoxyethane;(2-octylphenyl) dihydrogen phosphate
CID 66830836

Frequently Asked Questions

What is the IUPAC name of bis(2-heptylphenyl) phosphate;zinc?
The IUPAC name of bis(2-heptylphenyl) phosphate;zinc (CID 140565321) is bis(2-heptylphenyl) phosphate;zinc.
What is the SMILES notation for bis(2-heptylphenyl) phosphate;zinc?
The canonical SMILES for bis(2-heptylphenyl) phosphate;zinc is CCCCCCCc1ccccc1OP(=O)([O-])Oc1ccccc1CCCCCCC.[Zn].
What is the InChIKey of bis(2-heptylphenyl) phosphate;zinc?
The InChIKey is CHUBFFBPEGBMOB-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H39O4P.Zn/c1-3-5-7-9-11-17-23-19-13-15-21-25(23)29-31(27,28)30-26-22-16-14-20-24(26)18-12-10-8-6-4-2;/h13-16,19-22H,3-12,17-18H2,1-2H3,(H,27,28);/p-1.
What are the key properties of bis(2-heptylphenyl) phosphate;zinc?
bis(2-heptylphenyl) phosphate;zinc has a molecular weight of 510.95 g/mol, XLogP of 7.64, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-heptylphenyl) phosphate;zinc is sourced from PubChem (CID 140565321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).