CID 173291323

C31H37ClN2O4P2Pd — CID 173291323

IUPAC—
SMILESCC#N.CC#N.CCC.[O-][Cl+3]([O-])([O-])O.[Pd].c1ccc(Pc2ccccc2)cc1.c1ccc(Pc2ccccc2)cc1
InChIInChI=1S/2C12H11P.C3H8.2C2H3N.ClHO4.Pd/c2*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-2;2*1-2-3;2-1(3,4)5;/h2*1-10,13H;3H2,1-2H3;2*1H3;(H,2,3,4,5);
InChIKeyCQTJGMXWDHVTTQ-UHFFFAOYSA-N
MW705.47 g/mol
LogP2.98
Rot. Bonds4

About CID 173291323

CID 173291323 (PubChem CID 173291323) has the molecular formula C31H37ClN2O4P2Pd and a molecular weight of 705.47 g/mol.

Molecular Properties

Compound NameCID 173291323
PubChem CID173291323
Molecular FormulaC31H37ClN2O4P2Pd
Molecular Weight705.47 g/mol
Exact Mass704.10
IUPAC Name—
SMILESCC#N.CC#N.CCC.[O-][Cl+3]([O-])([O-])O.[Pd].c1ccc(Pc2ccccc2)cc1.c1ccc(Pc2ccccc2)cc1
InChIInChI=1S/2C12H11P.C3H8.2C2H3N.ClHO4.Pd/c2*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-2;2*1-2-3;2-1(3,4)5;/h2*1-10,13H;3H2,1-2H3;2*1H3;(H,2,3,4,5);
InChIKeyCQTJGMXWDHVTTQ-UHFFFAOYSA-N
XLogP2.98
TPSA136.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500705.47
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 173291323 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

[(2S,3S)-3-Diphenylphosphanylbutan-2-yl]-diphenylphosphane;palladium(2+);prop-1-ene;perchlorate
CID 71310019
2,4-Bis(diphenylphosphoryl)glutaronitrile
CID 12938779
2,2-Bis(diphenylphosphanyl)acetonitrile
CID 89553046
[Rucl(pph3)2(mecn)3]bph4
CID 11982978
2,2-Bis(diphenylphosphoryl)acetonitrile
CID 101853331
CID 117064864
CID 117064864
Bis(diphenylphosphoryl)glutaronitrile
CID 129816177
Tetrakis(acetonitrile);carbon monoxide;ruthenium;bis(triphenylphosphane)
CID 134881992
acetonitrile;[(Z)-2-diphenylphosphanylethenyl]-diphenylphosphane;platinum;hydrate
CID 134882835
Acetonitrile;bis(triphenyl-lambda5-phosphanylidene)azanium;carbon monoxide;chromium
CID 134898198
Acetonitrile;carbon monoxide;manganese;bis(methyl(diphenyl)phosphane);perchlorate
CID 134899091
Acetonitrile;carbon monoxide;bis(ethyl(diphenyl)phosphane);manganese;perchlorate
CID 134899092

Frequently Asked Questions

What is the IUPAC name of CID 173291323?
The IUPAC name of CID 173291323 (CID 173291323) is not available.
What is the SMILES notation for CID 173291323?
The canonical SMILES for CID 173291323 is CC#N.CC#N.CCC.[O-][Cl+3]([O-])([O-])O.[Pd].c1ccc(Pc2ccccc2)cc1.c1ccc(Pc2ccccc2)cc1.
What is the InChIKey of CID 173291323?
The InChIKey is CQTJGMXWDHVTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H11P.C3H8.2C2H3N.ClHO4.Pd/c2*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-2;2*1-2-3;2-1(3,4)5;/h2*1-10,13H;3H2,1-2H3;2*1H3;(H,2,3,4,5);.
What are the key properties of CID 173291323?
CID 173291323 has a molecular weight of 705.47 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173291323 is sourced from PubChem (CID 173291323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).