[3-diphenylphosphaniumyl-2-(diphenylphosphaniumylmethyl)-2-methylpropyl]-diphenylphosphanium;nickel;sulfanide

C41H43NiP3S+2 — CID 6398064

IUPAC[3-diphenylphosphaniumyl-2-(diphenylphosphaniumylmethyl)-2-methylpropyl]-diphenylphosphanium;nickel;sulfanide
SMILESCC(C[PH+](c1ccccc1)c1ccccc1)(C[PH+](c1ccccc1)c1ccccc1)C[PH+](c1ccccc1)c1ccccc1.[Ni].[SH-]
InChIInChI=1S/C41H39P3.Ni.H2S/c1-41(32-42(35-20-8-2-9-21-35)36-22-10-3-11-23-36,33-43(37-24-12-4-13-25-37)38-26-14-5-15-27-38)34-44(39-28-16-6-17-29-39)40-30-18-7-19-31-40;;/h2-31H,32-34H2,1H3;;1H2/p+2
InChIKeyYGRLVNADTFFKCU-UHFFFAOYSA-P
MW719.48 g/mol
LogP7.32
Rot. Bonds12

About [3-diphenylphosphaniumyl-2-(diphenylphosphaniumylmethyl)-2-methylpropyl]-diphenylphosphanium;nickel;sulfanide

[3-diphenylphosphaniumyl-2-(diphenylphosphaniumylmethyl)-2-methylpropyl]-diphenylphosphanium;nickel;sulfanide (PubChem CID 6398064) has the molecular formula C41H43NiP3S+2 and a molecular weight of 719.48 g/mol. Its IUPAC name is [3-diphenylphosphaniumyl-2-(diphenylphosphaniumylmethyl)-2-methylpropyl]-diphenylphosphanium;nickel;sulfanide.

Molecular Properties

Compound Name[3-diphenylphosphaniumyl-2-(diphenylphosphaniumylmethyl)-2-methylpropyl]-diphenylphosphanium;nickel;sulfanide
PubChem CID6398064
Molecular FormulaC41H43NiP3S+2
Molecular Weight719.48 g/mol
Exact Mass718.16
IUPAC Name[3-diphenylphosphaniumyl-2-(diphenylphosphaniumylmethyl)-2-methylpropyl]-diphenylphosphanium;nickel;sulfanide
SMILESCC(C[PH+](c1ccccc1)c1ccccc1)(C[PH+](c1ccccc1)c1ccccc1)C[PH+](c1ccccc1)c1ccccc1.[Ni].[SH-]
InChIInChI=1S/C41H39P3.Ni.H2S/c1-41(32-42(35-20-8-2-9-21-35)36-22-10-3-11-23-36,33-43(37-24-12-4-13-25-37)38-26-14-5-15-27-38)34-44(39-28-16-6-17-29-39)40-30-18-7-19-31-40;;/h2-31H,32-34H2,1H3;;1H2/p+2
InChIKeyYGRLVNADTFFKCU-UHFFFAOYSA-P
XLogP7.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.48
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [3-diphenylphosphaniumyl-2-(diphenylphosphaniumylmethyl)-2-methylpropyl]-diphenylphosphanium;nickel;sulfanide 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

bis([3-diphenylphosphaniumyl-2-(diphenylphosphaniumylmethyl)-2-methylpropyl]-diphenylphosphanium);bis(palladium);triphosphirane
CID 11980709
dichloroplatinum;[2-(diphenylphosphaniumylmethyl)-2-methyl-5-trimethylsilylpent-4-ynyl]-diphenylphosphanium
CID 6394462
bis(copper(1+));tris(2-diphenylphosphaniumylethyl(diphenyl)phosphanium);dicyanide
CID 11980496
dichlorocobalt;2-diphenylphosphaniumylethyl(diphenyl)phosphanium
CID 6392659
carbanide;[diphenylphosphaniumylmethyl(methyl)amino]methyl-diphenylphosphanium;palladium(2+)
CID 134971058
CID 6397995
CID 6397995
carbanide;nickel;triphenylphosphanium
CID 87436309
bis(acetonitrile);bis(diphenylphosphaniumylmethyl(diphenyl)phosphanium);ruthenium(2+)
CID 6390174
CID 123229942
CID 123229942
cobalt;hexakis(dimethyl(phenyl)phosphanium);sulfanide
CID 6419097
bis(2-(dimethylamino)ethyl-diphenylphosphanium);palladium(2+)
CID 6393632
2,2-dimethylpropoxy(diphenyl)phosphanium
CID 23415245

Frequently Asked Questions

What is the IUPAC name of [3-diphenylphosphaniumyl-2-(diphenylphosphaniumylmethyl)-2-methylpropyl]-diphenylphosphanium;nickel;sulfanide?
The IUPAC name of [3-diphenylphosphaniumyl-2-(diphenylphosphaniumylmethyl)-2-methylpropyl]-diphenylphosphanium;nickel;sulfanide (CID 6398064) is [3-diphenylphosphaniumyl-2-(diphenylphosphaniumylmethyl)-2-methylpropyl]-diphenylphosphanium;nickel;sulfanide.
What is the SMILES notation for [3-diphenylphosphaniumyl-2-(diphenylphosphaniumylmethyl)-2-methylpropyl]-diphenylphosphanium;nickel;sulfanide?
The canonical SMILES for [3-diphenylphosphaniumyl-2-(diphenylphosphaniumylmethyl)-2-methylpropyl]-diphenylphosphanium;nickel;sulfanide is CC(C[PH+](c1ccccc1)c1ccccc1)(C[PH+](c1ccccc1)c1ccccc1)C[PH+](c1ccccc1)c1ccccc1.[Ni].[SH-].
What is the InChIKey of [3-diphenylphosphaniumyl-2-(diphenylphosphaniumylmethyl)-2-methylpropyl]-diphenylphosphanium;nickel;sulfanide?
The InChIKey is YGRLVNADTFFKCU-UHFFFAOYSA-P. The full InChI is InChI=1S/C41H39P3.Ni.H2S/c1-41(32-42(35-20-8-2-9-21-35)36-22-10-3-11-23-36,33-43(37-24-12-4-13-25-37)38-26-14-5-15-27-38)34-44(39-28-16-6-17-29-39)40-30-18-7-19-31-40;;/h2-31H,32-34H2,1H3;;1H2/p+2.
What are the key properties of [3-diphenylphosphaniumyl-2-(diphenylphosphaniumylmethyl)-2-methylpropyl]-diphenylphosphanium;nickel;sulfanide?
[3-diphenylphosphaniumyl-2-(diphenylphosphaniumylmethyl)-2-methylpropyl]-diphenylphosphanium;nickel;sulfanide has a molecular weight of 719.48 g/mol, XLogP of 7.32, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-diphenylphosphaniumyl-2-(diphenylphosphaniumylmethyl)-2-methylpropyl]-diphenylphosphanium;nickel;sulfanide is sourced from PubChem (CID 6398064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).