benzene;2-diphenylphosphanylethyl(diphenyl)phosphane;palladium(2+);2-phenylethynethiolate

C40H34P2PdS — CID 134927789

IUPACbenzene;2-diphenylphosphanylethyl(diphenyl)phosphane;palladium(2+);2-phenylethynethiolate
SMILES[Pd+2].[S-]C#Cc1ccccc1.[c-]1ccccc1.c1ccc(P(CCP(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H24P2.C8H6S.C6H5.Pd/c1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)21-22-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26;9-7-6-8-4-2-1-3-5-8;1-2-4-6-5-3-1;/h1-20H,21-22H2;1-5,9H;1-5H;/q;;-1;+2/p-1
InChIKeyXJMMQHYRUFVEDW-UHFFFAOYSA-M
MW715.15 g/mol
LogP8.28
Rot. Bonds7

About benzene;2-diphenylphosphanylethyl(diphenyl)phosphane;palladium(2+);2-phenylethynethiolate

benzene;2-diphenylphosphanylethyl(diphenyl)phosphane;palladium(2+);2-phenylethynethiolate (PubChem CID 134927789) has the molecular formula C40H34P2PdS and a molecular weight of 715.15 g/mol. Its IUPAC name is benzene;2-diphenylphosphanylethyl(diphenyl)phosphane;palladium(2+);2-phenylethynethiolate.

Molecular Properties

Compound Namebenzene;2-diphenylphosphanylethyl(diphenyl)phosphane;palladium(2+);2-phenylethynethiolate
PubChem CID134927789
Molecular FormulaC40H34P2PdS
Molecular Weight715.15 g/mol
Exact Mass714.09
IUPAC Namebenzene;2-diphenylphosphanylethyl(diphenyl)phosphane;palladium(2+);2-phenylethynethiolate
SMILES[Pd+2].[S-]C#Cc1ccccc1.[c-]1ccccc1.c1ccc(P(CCP(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H24P2.C8H6S.C6H5.Pd/c1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)21-22-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26;9-7-6-8-4-2-1-3-5-8;1-2-4-6-5-3-1;/h1-20H,21-22H2;1-5,9H;1-5H;/q;;-1;+2/p-1
InChIKeyXJMMQHYRUFVEDW-UHFFFAOYSA-M
XLogP8.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.15
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze benzene;2-diphenylphosphanylethyl(diphenyl)phosphane;palladium(2+);2-phenylethynethiolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzene;[4-(diphenylphosphanylmethyl)phenyl]methyl-diphenylphosphane;bis(gold(1+))
CID 135082503
2-diphenylphosphanylethyl(diphenyl)phosphane;iodopalladium(1+);methylbenzene
CID 15351395
bromogold;bis(2-diphenylphosphanylethyl(diphenyl)phosphane)
CID 15017629
copper;2-diphenylphosphanylethyl(diphenyl)phosphane
CID 172691884
bis(2-diphenylphosphanylethyl(diphenyl)phosphane);gold(1+);bromide
CID 173374421
benzene;cyclopentane;2-diphenylphosphanylethyl(diphenyl)phosphane;ethynylcyclopentane;iron(2+);platinum(2+)
CID 23229290
chloronickel;2-diphenylphosphanylethyl(diphenyl)phosphane
CID 12000429
bis(acetonitrile);bis(copper(1+));bis(2-diphenylphosphanylethyl(diphenyl)phosphane);perchlorate
CID 10441227
pentakis(acetonitrile);bis(copper(1+));2-diphenylphosphanylethyl(diphenyl)phosphane;perchlorate
CID 10395690
bis(acetonitrile);bis(copper(1+));tris(2-diphenylphosphanylethyl(diphenyl)phosphane);diperchlorate
CID 11982236
benzene;bromopalladium(1+);bis(triphenylphosphane)
CID 24939776
bis(benzonitrile);3-diphenylphosphanylpropyl(diphenyl)phosphane;platinum(2+);ditetrafluoroborate
CID 11320626

Frequently Asked Questions

What is the IUPAC name of benzene;2-diphenylphosphanylethyl(diphenyl)phosphane;palladium(2+);2-phenylethynethiolate?
The IUPAC name of benzene;2-diphenylphosphanylethyl(diphenyl)phosphane;palladium(2+);2-phenylethynethiolate (CID 134927789) is benzene;2-diphenylphosphanylethyl(diphenyl)phosphane;palladium(2+);2-phenylethynethiolate.
What is the SMILES notation for benzene;2-diphenylphosphanylethyl(diphenyl)phosphane;palladium(2+);2-phenylethynethiolate?
The canonical SMILES for benzene;2-diphenylphosphanylethyl(diphenyl)phosphane;palladium(2+);2-phenylethynethiolate is [Pd+2].[S-]C#Cc1ccccc1.[c-]1ccccc1.c1ccc(P(CCP(c2ccccc2)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of benzene;2-diphenylphosphanylethyl(diphenyl)phosphane;palladium(2+);2-phenylethynethiolate?
The InChIKey is XJMMQHYRUFVEDW-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H24P2.C8H6S.C6H5.Pd/c1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)21-22-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26;9-7-6-8-4-2-1-3-5-8;1-2-4-6-5-3-1;/h1-20H,21-22H2;1-5,9H;1-5H;/q;;-1;+2/p-1.
What are the key properties of benzene;2-diphenylphosphanylethyl(diphenyl)phosphane;palladium(2+);2-phenylethynethiolate?
benzene;2-diphenylphosphanylethyl(diphenyl)phosphane;palladium(2+);2-phenylethynethiolate has a molecular weight of 715.15 g/mol, XLogP of 8.28, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;2-diphenylphosphanylethyl(diphenyl)phosphane;palladium(2+);2-phenylethynethiolate is sourced from PubChem (CID 134927789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).