zinc [2,5-di(heptadecyl)phenyl]sulfanyl-dioxido-sulfanylidene-λ5-phosphane

C40H73O2PS2Zn — CID 101318848

IUPACzinc [2,5-di(heptadecyl)phenyl]sulfanyl-dioxido-sulfanylidene-λ5-phosphane
SMILESCCCCCCCCCCCCCCCCCc1ccc(CCCCCCCCCCCCCCCCC)c(SP([O-])([O-])=S)c1.[Zn+2]
InChIInChI=1S/C40H75O2PS2.Zn/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-35-36-39(40(37-38)45-43(41,42)44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h35-37H,3-34H2,1-2H3,(H2,41,42,44);/q;+2/p-2
InChIKeyQPBUOXZWWPUFRN-UHFFFAOYSA-L
MW746.52 g/mol
LogP13.55
Rot. Bonds34

About zinc [2,5-di(heptadecyl)phenyl]sulfanyl-dioxido-sulfanylidene-λ5-phosphane

zinc [2,5-di(heptadecyl)phenyl]sulfanyl-dioxido-sulfanylidene-λ5-phosphane (PubChem CID 101318848) has the molecular formula C40H73O2PS2Zn and a molecular weight of 746.52 g/mol. Its IUPAC name is zinc [2,5-di(heptadecyl)phenyl]sulfanyl-dioxido-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Namezinc [2,5-di(heptadecyl)phenyl]sulfanyl-dioxido-sulfanylidene-λ5-phosphane
PubChem CID101318848
Molecular FormulaC40H73O2PS2Zn
Molecular Weight746.52 g/mol
Exact Mass744.41
IUPAC Namezinc [2,5-di(heptadecyl)phenyl]sulfanyl-dioxido-sulfanylidene-λ5-phosphane
SMILESCCCCCCCCCCCCCCCCCc1ccc(CCCCCCCCCCCCCCCCC)c(SP([O-])([O-])=S)c1.[Zn+2]
InChIInChI=1S/C40H75O2PS2.Zn/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-35-36-39(40(37-38)45-43(41,42)44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h35-37H,3-34H2,1-2H3,(H2,41,42,44);/q;+2/p-2
InChIKeyQPBUOXZWWPUFRN-UHFFFAOYSA-L
XLogP13.55
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.52
LogP ≤ 513.55
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

zinc [2,5-di(tridecyl)phenyl]sulfanyl-dioxido-sulfanylidene-λ5-phosphane
CID 101318752
zinc [2,4-di(nonyl)phenyl]sulfanyl-dioxido-sulfanylidene-λ5-phosphane
CID 101318659
bis((2,3-dipentylphenyl)sulfanyl-dioxido-sulfanylidene-λ5-phosphane);molybdenum(4+)
CID 87488768
zinc 2-[oxido(disulfido)phosphaniumyl]oxy-1,4-di(pentadecyl)benzene
CID 101318788
zinc 1,4-di(nonyl)-2-[oxido(disulfido)phosphaniumyl]oxybenzene
CID 101318651
zinc 1,4-dioctadecyl-2-[oxido(disulfido)phosphaniumyl]oxybenzene
CID 101318860
6-(2-methylsulfanyl-4-nonylphenyl)hexanoic acid
CID 70413182
2-butyl-5-pentadecylphenol
CID 175271686
1,4-dioctyl-2-[oxido(disulfido)phosphaniumyl]oxybenzene
CID 101318632
calcium 5-heptadecyl-2-[(4-heptadecyl-2-oxidophenyl)methyl]phenolate
CID 101275911
4-hexyl-2-propan-2-ylphenol
CID 154277952
calcium 2-[(2-oxido-4-undecylphenyl)methyl]-5-undecylphenolate
CID 101275866

Frequently Asked Questions

What is the IUPAC name of zinc [2,5-di(heptadecyl)phenyl]sulfanyl-dioxido-sulfanylidene-λ5-phosphane?
The IUPAC name of zinc [2,5-di(heptadecyl)phenyl]sulfanyl-dioxido-sulfanylidene-λ5-phosphane (CID 101318848) is zinc [2,5-di(heptadecyl)phenyl]sulfanyl-dioxido-sulfanylidene-λ5-phosphane.
What is the SMILES notation for zinc [2,5-di(heptadecyl)phenyl]sulfanyl-dioxido-sulfanylidene-λ5-phosphane?
The canonical SMILES for zinc [2,5-di(heptadecyl)phenyl]sulfanyl-dioxido-sulfanylidene-λ5-phosphane is CCCCCCCCCCCCCCCCCc1ccc(CCCCCCCCCCCCCCCCC)c(SP([O-])([O-])=S)c1.[Zn+2].
What is the InChIKey of zinc [2,5-di(heptadecyl)phenyl]sulfanyl-dioxido-sulfanylidene-λ5-phosphane?
The InChIKey is QPBUOXZWWPUFRN-UHFFFAOYSA-L. The full InChI is InChI=1S/C40H75O2PS2.Zn/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-35-36-39(40(37-38)45-43(41,42)44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h35-37H,3-34H2,1-2H3,(H2,41,42,44);/q;+2/p-2.
What are the key properties of zinc [2,5-di(heptadecyl)phenyl]sulfanyl-dioxido-sulfanylidene-λ5-phosphane?
zinc [2,5-di(heptadecyl)phenyl]sulfanyl-dioxido-sulfanylidene-λ5-phosphane has a molecular weight of 746.52 g/mol, XLogP of 13.55, 34 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc [2,5-di(heptadecyl)phenyl]sulfanyl-dioxido-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 101318848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).