[4-dioctylphosphanyl-2-(4-ethylphenyl)thiophen-3-yl]-dioctylphosphane

C44H78P2S — CID 171785394

IUPAC[4-dioctylphosphanyl-2-(4-ethylphenyl)thiophen-3-yl]-dioctylphosphane
SMILESCCCCCCCCP(CCCCCCCC)c1csc(-c2ccc(CC)cc2)c1P(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C44H78P2S/c1-6-11-15-19-23-27-35-45(36-28-24-20-16-12-7-2)42-39-47-44(41-33-31-40(10-5)32-34-41)43(42)46(37-29-25-21-17-13-8-3)38-30-26-22-18-14-9-4/h31-34,39H,6-30,35-38H2,1-5H3
InChIKeyKFXFGILXUXOQOC-UHFFFAOYSA-N
MW701.12 g/mol
LogP15.63
Rot. Bonds32

About [4-dioctylphosphanyl-2-(4-ethylphenyl)thiophen-3-yl]-dioctylphosphane

[4-dioctylphosphanyl-2-(4-ethylphenyl)thiophen-3-yl]-dioctylphosphane (PubChem CID 171785394) has the molecular formula C44H78P2S and a molecular weight of 701.12 g/mol. Its IUPAC name is [4-dioctylphosphanyl-2-(4-ethylphenyl)thiophen-3-yl]-dioctylphosphane.

Molecular Properties

Compound Name[4-dioctylphosphanyl-2-(4-ethylphenyl)thiophen-3-yl]-dioctylphosphane
PubChem CID171785394
Molecular FormulaC44H78P2S
Molecular Weight701.12 g/mol
Exact Mass700.53
IUPAC Name[4-dioctylphosphanyl-2-(4-ethylphenyl)thiophen-3-yl]-dioctylphosphane
SMILESCCCCCCCCP(CCCCCCCC)c1csc(-c2ccc(CC)cc2)c1P(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C44H78P2S/c1-6-11-15-19-23-27-35-45(36-28-24-20-16-12-7-2)42-39-47-44(41-33-31-40(10-5)32-34-41)43(42)46(37-29-25-21-17-13-8-3)38-30-26-22-18-14-9-4/h31-34,39H,6-30,35-38H2,1-5H3
InChIKeyKFXFGILXUXOQOC-UHFFFAOYSA-N
XLogP15.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds32
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.12
LogP ≤ 515.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

1,4-diethylbenzene;heptane
CID 175370860
1-ethyl-4-octacosylbenzene
CID 175218304
(2-methylphenyl)-dioctylphosphane
CID 70128590
(4-ethylphenyl)boronic acid;octane
CID 165134887
(4-butylphenyl)-ethyl-hexylphosphane
CID 90109509
hexakis(decane);ethylbenzene
CID 173398562
1-butyl-4-(4-ethylphenyl)benzene;ethane
CID 145367281
2,5-bis(4-ethylphenyl)-3,4-di(thiophen-3-yl)thiophene
CID 177473683
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
hexyl-propyl-(2,3,4-trimethylphenyl)phosphane
CID 90109576
4-(4-ethylphenyl)-2-methyl-1,3-thiazole
CID 19240269
hexadecyl-[[4-[4-[[hexadecyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium dichloride
CID 10169550

Frequently Asked Questions

What is the IUPAC name of [4-dioctylphosphanyl-2-(4-ethylphenyl)thiophen-3-yl]-dioctylphosphane?
The IUPAC name of [4-dioctylphosphanyl-2-(4-ethylphenyl)thiophen-3-yl]-dioctylphosphane (CID 171785394) is [4-dioctylphosphanyl-2-(4-ethylphenyl)thiophen-3-yl]-dioctylphosphane.
What is the SMILES notation for [4-dioctylphosphanyl-2-(4-ethylphenyl)thiophen-3-yl]-dioctylphosphane?
The canonical SMILES for [4-dioctylphosphanyl-2-(4-ethylphenyl)thiophen-3-yl]-dioctylphosphane is CCCCCCCCP(CCCCCCCC)c1csc(-c2ccc(CC)cc2)c1P(CCCCCCCC)CCCCCCCC.
What is the InChIKey of [4-dioctylphosphanyl-2-(4-ethylphenyl)thiophen-3-yl]-dioctylphosphane?
The InChIKey is KFXFGILXUXOQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H78P2S/c1-6-11-15-19-23-27-35-45(36-28-24-20-16-12-7-2)42-39-47-44(41-33-31-40(10-5)32-34-41)43(42)46(37-29-25-21-17-13-8-3)38-30-26-22-18-14-9-4/h31-34,39H,6-30,35-38H2,1-5H3.
What are the key properties of [4-dioctylphosphanyl-2-(4-ethylphenyl)thiophen-3-yl]-dioctylphosphane?
[4-dioctylphosphanyl-2-(4-ethylphenyl)thiophen-3-yl]-dioctylphosphane has a molecular weight of 701.12 g/mol, XLogP of 15.63, 32 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-dioctylphosphanyl-2-(4-ethylphenyl)thiophen-3-yl]-dioctylphosphane is sourced from PubChem (CID 171785394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).