butane;carbanide;tris(chloropalladium(1+));tris(dicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphanium);propane;propylbenzene

C127H159Cl3N12P3Pd3+3 — CID 157364745

IUPACbutane;carbanide;tris(chloropalladium(1+));tris(dicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphanium);propane;propylbenzene
SMILESCCC.CCCC.CCCc1ccccc1.Cl[Pd+].Cl[Pd+].Cl[Pd+].[CH3-].[CH3-].[CH3-].c1ccc(-c2nn(-c3ccccc3)c(-c3ccccc3)c2-n2nccc2[PH+](C2CCCCC2)C2CCCCC2)cc1.c1ccc(-c2nn(-c3ccccc3)c(-c3ccccc3)c2-n2nccc2[PH+](C2CCCCC2)C2CCCCC2)cc1.c1ccc(-c2nn(-c3ccccc3)c(-c3ccccc3)c2-n2nccc2[PH+](C2CCCCC2)C2CCCCC2)cc1
InChIInChI=1S/3C36H39N4P.C9H12.C4H10.C3H8.3CH3.3ClH.3Pd/c3*1-6-16-28(17-7-1)34-36(35(29-18-8-2-9-19-29)39(38-34)30-20-10-3-11-21-30)40-33(26-27-37-40)41(31-22-12-4-13-23-31)32-24-14-5-15-25-32;1-2-6-9-7-4-3-5-8-9;1-3-4-2;1-3-2;;;;;;;;;/h3*1-3,6-11,16-21,26-27,31-32H,4-5,12-15,22-25H2;3-5,7-8H,2,6H2,1H3;3-4H2,1-2H3;3H2,1-2H3;3*1H3;3*1H;;;/q;;;;;;3*-1;;;;3*+2
InChIKeyUTXYWJINQUWJKG-UHFFFAOYSA-N
MW2372.29 g/mol
LogP35.96
Rot. Bonds24

About butane;carbanide;tris(chloropalladium(1+));tris(dicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphanium);propane;propylbenzene

butane;carbanide;tris(chloropalladium(1+));tris(dicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphanium);propane;propylbenzene (PubChem CID 157364745) has the molecular formula C127H159Cl3N12P3Pd3+3 and a molecular weight of 2372.29 g/mol. Its IUPAC name is butane;carbanide;tris(chloropalladium(1+));tris(dicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphanium);propane;propylbenzene.

Molecular Properties

Compound Namebutane;carbanide;tris(chloropalladium(1+));tris(dicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphanium);propane;propylbenzene
PubChem CID157364745
Molecular FormulaC127H159Cl3N12P3Pd3+3
Molecular Weight2372.29 g/mol
Exact Mass2367.82
IUPAC Namebutane;carbanide;tris(chloropalladium(1+));tris(dicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphanium);propane;propylbenzene
SMILESCCC.CCCC.CCCc1ccccc1.Cl[Pd+].Cl[Pd+].Cl[Pd+].[CH3-].[CH3-].[CH3-].c1ccc(-c2nn(-c3ccccc3)c(-c3ccccc3)c2-n2nccc2[PH+](C2CCCCC2)C2CCCCC2)cc1.c1ccc(-c2nn(-c3ccccc3)c(-c3ccccc3)c2-n2nccc2[PH+](C2CCCCC2)C2CCCCC2)cc1.c1ccc(-c2nn(-c3ccccc3)c(-c3ccccc3)c2-n2nccc2[PH+](C2CCCCC2)C2CCCCC2)cc1
InChIInChI=1S/3C36H39N4P.C9H12.C4H10.C3H8.3CH3.3ClH.3Pd/c3*1-6-16-28(17-7-1)34-36(35(29-18-8-2-9-19-29)39(38-34)30-20-10-3-11-21-30)40-33(26-27-37-40)41(31-22-12-4-13-23-31)32-24-14-5-15-25-32;1-2-6-9-7-4-3-5-8-9;1-3-4-2;1-3-2;;;;;;;;;/h3*1-3,6-11,16-21,26-27,31-32H,4-5,12-15,22-25H2;3-5,7-8H,2,6H2,1H3;3-4H2,1-2H3;3H2,1-2H3;3*1H3;3*1H;;;/q;;;;;;3*-1;;;;3*+2
InChIKeyUTXYWJINQUWJKG-UHFFFAOYSA-N
XLogP35.96
TPSA106.92 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002372.29
LogP ≤ 535.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze butane;carbanide;tris(chloropalladium(1+));tris(dicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphanium);propane;propylbenzene with MolForge

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Related Compounds

dicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphane
CID 53430914
tert-butyl-dicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphanium;tritert-butyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphanium
CID 161242789
tert-butyl-dicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)-1,5-dihydropyrazol-3-yl]phosphanium
CID 171770395
1,3,5-triphenyl-4-pyrazol-1-ylpyrazole
CID 57355521
4-(4-chloropyrazol-1-yl)-1,3,5-triphenylpyrazole
CID 177309742
4-cyclohexyl-1,5-diphenyl-3-(4-phenylphenyl)pyrazole
CID 134910224
4-[3-(4-hydroxyphenyl)-1-phenyl-4-propylpyrazol-5-yl]phenol
CID 135494350
tritert-butyl-[2-(1,3,5-triphenylpyrazol-4-yl)-1,5-dihydropyrazol-3-yl]phosphanium
CID 171770394
4,5-diphenyl-2-(2-phenylethyl)triazole
CID 102048499
dicyclohexyl-(2-phenylpyrazol-3-yl)phosphane
CID 102599721
4-methoxy-1,3,5-triphenylpyrazole
CID 21489465
5-benzyl-1-phenylpyrazole
CID 14003889

Frequently Asked Questions

What is the IUPAC name of butane;carbanide;tris(chloropalladium(1+));tris(dicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphanium);propane;propylbenzene?
The IUPAC name of butane;carbanide;tris(chloropalladium(1+));tris(dicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphanium);propane;propylbenzene (CID 157364745) is butane;carbanide;tris(chloropalladium(1+));tris(dicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphanium);propane;propylbenzene.
What is the SMILES notation for butane;carbanide;tris(chloropalladium(1+));tris(dicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphanium);propane;propylbenzene?
The canonical SMILES for butane;carbanide;tris(chloropalladium(1+));tris(dicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphanium);propane;propylbenzene is CCC.CCCC.CCCc1ccccc1.Cl[Pd+].Cl[Pd+].Cl[Pd+].[CH3-].[CH3-].[CH3-].c1ccc(-c2nn(-c3ccccc3)c(-c3ccccc3)c2-n2nccc2[PH+](C2CCCCC2)C2CCCCC2)cc1.c1ccc(-c2nn(-c3ccccc3)c(-c3ccccc3)c2-n2nccc2[PH+](C2CCCCC2)C2CCCCC2)cc1.c1ccc(-c2nn(-c3ccccc3)c(-c3ccccc3)c2-n2nccc2[PH+](C2CCCCC2)C2CCCCC2)cc1.
What is the InChIKey of butane;carbanide;tris(chloropalladium(1+));tris(dicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphanium);propane;propylbenzene?
The InChIKey is UTXYWJINQUWJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/3C36H39N4P.C9H12.C4H10.C3H8.3CH3.3ClH.3Pd/c3*1-6-16-28(17-7-1)34-36(35(29-18-8-2-9-19-29)39(38-34)30-20-10-3-11-21-30)40-33(26-27-37-40)41(31-22-12-4-13-23-31)32-24-14-5-15-25-32;1-2-6-9-7-4-3-5-8-9;1-3-4-2;1-3-2;;;;;;;;;/h3*1-3,6-11,16-21,26-27,31-32H,4-5,12-15,22-25H2;3-5,7-8H,2,6H2,1H3;3-4H2,1-2H3;3H2,1-2H3;3*1H3;3*1H;;;/q;;;;;;3*-1;;;;3*+2.
What are the key properties of butane;carbanide;tris(chloropalladium(1+));tris(dicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphanium);propane;propylbenzene?
butane;carbanide;tris(chloropalladium(1+));tris(dicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphanium);propane;propylbenzene has a molecular weight of 2372.29 g/mol, XLogP of 35.96, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for butane;carbanide;tris(chloropalladium(1+));tris(dicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphanium);propane;propylbenzene is sourced from PubChem (CID 157364745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).