dicyclohexyl-[2-(2,6-dipropoxyphenyl)phenyl]phosphane;(3-diethoxyphosphinothioylsulfanyl-1,4-dioxan-2-yl)sulfanyl-diethoxy-sulfanylidene-λ5-phosphane

C42H69O8P3S4 — CID 137357128

IUPACdicyclohexyl-[2-(2,6-dipropoxyphenyl)phenyl]phosphane;(3-diethoxyphosphinothioylsulfanyl-1,4-dioxan-2-yl)sulfanyl-diethoxy-sulfanylidene-λ5-phosphane
SMILESCCCOc1cccc(OCCC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1.CCOP(=S)(OCC)SC1OCCOC1SP(=S)(OCC)OCC
InChIInChI=1S/C30H43O2P.C12H26O6P2S4/c1-3-22-31-27-19-13-20-28(32-23-4-2)30(27)26-18-11-12-21-29(26)33(24-14-7-5-8-15-24)25-16-9-6-10-17-25;1-5-15-19(21,16-6-2)23-11-12(14-10-9-13-11)24-20(22,17-7-3)18-8-4/h11-13,18-21,24-25H,3-10,14-17,22-23H2,1-2H3;11-12H,5-10H2,1-4H3
InChIKeyQNGFRWZVVHEKNO-UHFFFAOYSA-N
MW923.20 g/mol
LogP13.45
Rot. Bonds22

About dicyclohexyl-[2-(2,6-dipropoxyphenyl)phenyl]phosphane;(3-diethoxyphosphinothioylsulfanyl-1,4-dioxan-2-yl)sulfanyl-diethoxy-sulfanylidene-λ5-phosphane

dicyclohexyl-[2-(2,6-dipropoxyphenyl)phenyl]phosphane;(3-diethoxyphosphinothioylsulfanyl-1,4-dioxan-2-yl)sulfanyl-diethoxy-sulfanylidene-λ5-phosphane (PubChem CID 137357128) has the molecular formula C42H69O8P3S4 and a molecular weight of 923.20 g/mol. Its IUPAC name is dicyclohexyl-[2-(2,6-dipropoxyphenyl)phenyl]phosphane;(3-diethoxyphosphinothioylsulfanyl-1,4-dioxan-2-yl)sulfanyl-diethoxy-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Namedicyclohexyl-[2-(2,6-dipropoxyphenyl)phenyl]phosphane;(3-diethoxyphosphinothioylsulfanyl-1,4-dioxan-2-yl)sulfanyl-diethoxy-sulfanylidene-λ5-phosphane
PubChem CID137357128
Molecular FormulaC42H69O8P3S4
Molecular Weight923.20 g/mol
Exact Mass922.31
IUPAC Namedicyclohexyl-[2-(2,6-dipropoxyphenyl)phenyl]phosphane;(3-diethoxyphosphinothioylsulfanyl-1,4-dioxan-2-yl)sulfanyl-diethoxy-sulfanylidene-λ5-phosphane
SMILESCCCOc1cccc(OCCC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1.CCOP(=S)(OCC)SC1OCCOC1SP(=S)(OCC)OCC
InChIInChI=1S/C30H43O2P.C12H26O6P2S4/c1-3-22-31-27-19-13-20-28(32-23-4-2)30(27)26-18-11-12-21-29(26)33(24-14-7-5-8-15-24)25-16-9-6-10-17-25;1-5-15-19(21,16-6-2)23-11-12(14-10-9-13-11)24-20(22,17-7-3)18-8-4/h11-13,18-21,24-25H,3-10,14-17,22-23H2,1-2H3;11-12H,5-10H2,1-4H3
InChIKeyQNGFRWZVVHEKNO-UHFFFAOYSA-N
XLogP13.45
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500923.20
LogP ≤ 513.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dicyclohexyl-[2-(2,6-dipropoxyphenyl)phenyl]phosphane;(3-diethoxyphosphinothioylsulfanyl-1,4-dioxan-2-yl)sulfanyl-diethoxy-sulfanylidene-λ5-phosphane?
The IUPAC name of dicyclohexyl-[2-(2,6-dipropoxyphenyl)phenyl]phosphane;(3-diethoxyphosphinothioylsulfanyl-1,4-dioxan-2-yl)sulfanyl-diethoxy-sulfanylidene-λ5-phosphane (CID 137357128) is dicyclohexyl-[2-(2,6-dipropoxyphenyl)phenyl]phosphane;(3-diethoxyphosphinothioylsulfanyl-1,4-dioxan-2-yl)sulfanyl-diethoxy-sulfanylidene-λ5-phosphane.
What is the SMILES notation for dicyclohexyl-[2-(2,6-dipropoxyphenyl)phenyl]phosphane;(3-diethoxyphosphinothioylsulfanyl-1,4-dioxan-2-yl)sulfanyl-diethoxy-sulfanylidene-λ5-phosphane?
The canonical SMILES for dicyclohexyl-[2-(2,6-dipropoxyphenyl)phenyl]phosphane;(3-diethoxyphosphinothioylsulfanyl-1,4-dioxan-2-yl)sulfanyl-diethoxy-sulfanylidene-λ5-phosphane is CCCOc1cccc(OCCC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1.CCOP(=S)(OCC)SC1OCCOC1SP(=S)(OCC)OCC.
What is the InChIKey of dicyclohexyl-[2-(2,6-dipropoxyphenyl)phenyl]phosphane;(3-diethoxyphosphinothioylsulfanyl-1,4-dioxan-2-yl)sulfanyl-diethoxy-sulfanylidene-λ5-phosphane?
The InChIKey is QNGFRWZVVHEKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43O2P.C12H26O6P2S4/c1-3-22-31-27-19-13-20-28(32-23-4-2)30(27)26-18-11-12-21-29(26)33(24-14-7-5-8-15-24)25-16-9-6-10-17-25;1-5-15-19(21,16-6-2)23-11-12(14-10-9-13-11)24-20(22,17-7-3)18-8-4/h11-13,18-21,24-25H,3-10,14-17,22-23H2,1-2H3;11-12H,5-10H2,1-4H3.
What are the key properties of dicyclohexyl-[2-(2,6-dipropoxyphenyl)phenyl]phosphane;(3-diethoxyphosphinothioylsulfanyl-1,4-dioxan-2-yl)sulfanyl-diethoxy-sulfanylidene-λ5-phosphane?
dicyclohexyl-[2-(2,6-dipropoxyphenyl)phenyl]phosphane;(3-diethoxyphosphinothioylsulfanyl-1,4-dioxan-2-yl)sulfanyl-diethoxy-sulfanylidene-λ5-phosphane has a molecular weight of 923.20 g/mol, XLogP of 13.45, 22 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl-[2-(2,6-dipropoxyphenyl)phenyl]phosphane;(3-diethoxyphosphinothioylsulfanyl-1,4-dioxan-2-yl)sulfanyl-diethoxy-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 137357128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).