CID 139924251

C36H70O2PPbS2 — CID 139924251

IUPAC—
SMILESCCCCCCCC/C=C\CCCCCCCCOP(=S)(O[Pb])SCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C36H71O2PS2.Pb/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-39(37,40)41-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h17-20H,3-16,21-36H2,1-2H3,(H,37,40);/q;+1/p-1/b19-17-,20-18-;
InChIKeyWEHVEXMIWHENGI-AWLASTDMSA-M
MW837.26 g/mol
LogP14.14
Rot. Bonds35

About CID 139924251

CID 139924251 (PubChem CID 139924251) has the molecular formula C36H70O2PPbS2 and a molecular weight of 837.26 g/mol.

Molecular Properties

Compound NameCID 139924251
PubChem CID139924251
Molecular FormulaC36H70O2PPbS2
Molecular Weight837.26 g/mol
Exact Mass837.43
IUPAC Name—
SMILESCCCCCCCC/C=C\CCCCCCCCOP(=S)(O[Pb])SCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C36H71O2PS2.Pb/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-39(37,40)41-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h17-20H,3-16,21-36H2,1-2H3,(H,37,40);/q;+1/p-1/b19-17-,20-18-;
InChIKeyWEHVEXMIWHENGI-AWLASTDMSA-M
XLogP14.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.26
LogP ≤ 514.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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hydroxy-octadec-9-enylsulfanyl-sulfanyl-sulfanylidene-λ5-phosphane
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hydroxy-[(E)-octadec-9-enoxy]-oxido-sulfanylidene-λ5-phosphane
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(dihexadecoxyphosphinothioyldisulfanyl)-dihexadecoxy-sulfanylidene-λ5-phosphane
CID 12599758
hydroxy-sulfanylidene-triacontoxy-triacontylsulfanyl-λ5-phosphane
CID 161189025
dihydroxy-octadeca-9,12-dienoxy-sulfanylidene-λ5-phosphane
CID 76673105
hydroxy-octoxy-octylsulfanyl-sulfanylidene-λ5-phosphane;zinc
CID 87073233
hydroxy-nonoxy-nonylsulfanyl-sulfanylidene-λ5-phosphane;zinc
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O-[hydroxy-[(E)-octadec-9-enoxy]phosphinothioyl]hydroxylamine
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Frequently Asked Questions

What is the IUPAC name of CID 139924251?
The IUPAC name of CID 139924251 (CID 139924251) is not available.
What is the SMILES notation for CID 139924251?
The canonical SMILES for CID 139924251 is CCCCCCCC/C=C\CCCCCCCCOP(=S)(O[Pb])SCCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of CID 139924251?
The InChIKey is WEHVEXMIWHENGI-AWLASTDMSA-M. The full InChI is InChI=1S/C36H71O2PS2.Pb/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-39(37,40)41-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h17-20H,3-16,21-36H2,1-2H3,(H,37,40);/q;+1/p-1/b19-17-,20-18-;.
What are the key properties of CID 139924251?
CID 139924251 has a molecular weight of 837.26 g/mol, XLogP of 14.14, 35 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139924251 is sourced from PubChem (CID 139924251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).