2-diphenylphosphinothioyl-1-[4-(2-diphenylphosphinothioylacetyl)piperazin-1-yl]ethanone

C32H32N2O2P2S2 — CID 21023289

IUPAC2-diphenylphosphinothioyl-1-[4-(2-diphenylphosphinothioylacetyl)piperazin-1-yl]ethanone
SMILESO=C(CP(=S)(c1ccccc1)c1ccccc1)N1CCN(C(=O)CP(=S)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C32H32N2O2P2S2/c35-31(25-37(39,27-13-5-1-6-14-27)28-15-7-2-8-16-28)33-21-23-34(24-22-33)32(36)26-38(40,29-17-9-3-10-18-29)30-19-11-4-12-20-30/h1-20H,21-26H2
InChIKeyKGKUDUVIZYGPGU-UHFFFAOYSA-N
MW602.70 g/mol
LogP3.92
Rot. Bonds8

About 2-diphenylphosphinothioyl-1-[4-(2-diphenylphosphinothioylacetyl)piperazin-1-yl]ethanone

2-diphenylphosphinothioyl-1-[4-(2-diphenylphosphinothioylacetyl)piperazin-1-yl]ethanone (PubChem CID 21023289) has the molecular formula C32H32N2O2P2S2 and a molecular weight of 602.70 g/mol. Its IUPAC name is 2-diphenylphosphinothioyl-1-[4-(2-diphenylphosphinothioylacetyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-diphenylphosphinothioyl-1-[4-(2-diphenylphosphinothioylacetyl)piperazin-1-yl]ethanone
PubChem CID21023289
Molecular FormulaC32H32N2O2P2S2
Molecular Weight602.70 g/mol
Exact Mass602.14
IUPAC Name2-diphenylphosphinothioyl-1-[4-(2-diphenylphosphinothioylacetyl)piperazin-1-yl]ethanone
SMILESO=C(CP(=S)(c1ccccc1)c1ccccc1)N1CCN(C(=O)CP(=S)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C32H32N2O2P2S2/c35-31(25-37(39,27-13-5-1-6-14-27)28-15-7-2-8-16-28)33-21-23-34(24-22-33)32(36)26-38(40,29-17-9-3-10-18-29)30-19-11-4-12-20-30/h1-20H,21-26H2
InChIKeyKGKUDUVIZYGPGU-UHFFFAOYSA-N
XLogP3.92
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.70
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-diphenylphosphinothioyl-1-[4-(2-diphenylphosphinothioylacetyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-diphenylphosphinothioyl-1-[4-(2-diphenylphosphinothioylacetyl)piperazin-1-yl]ethanone (CID 21023289) is 2-diphenylphosphinothioyl-1-[4-(2-diphenylphosphinothioylacetyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-diphenylphosphinothioyl-1-[4-(2-diphenylphosphinothioylacetyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-diphenylphosphinothioyl-1-[4-(2-diphenylphosphinothioylacetyl)piperazin-1-yl]ethanone is O=C(CP(=S)(c1ccccc1)c1ccccc1)N1CCN(C(=O)CP(=S)(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 2-diphenylphosphinothioyl-1-[4-(2-diphenylphosphinothioylacetyl)piperazin-1-yl]ethanone?
The InChIKey is KGKUDUVIZYGPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O2P2S2/c35-31(25-37(39,27-13-5-1-6-14-27)28-15-7-2-8-16-28)33-21-23-34(24-22-33)32(36)26-38(40,29-17-9-3-10-18-29)30-19-11-4-12-20-30/h1-20H,21-26H2.
What are the key properties of 2-diphenylphosphinothioyl-1-[4-(2-diphenylphosphinothioylacetyl)piperazin-1-yl]ethanone?
2-diphenylphosphinothioyl-1-[4-(2-diphenylphosphinothioylacetyl)piperazin-1-yl]ethanone has a molecular weight of 602.70 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diphenylphosphinothioyl-1-[4-(2-diphenylphosphinothioylacetyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 21023289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).