3-chloropyridine;4,5-dichloro-1,3-bis[2,6-di(pentan-3-yl)phenyl]-2H-imidazol-2-ide;dichloropalladium

C40H55Cl5N3Pd- — CID 161391722

IUPAC3-chloropyridine;4,5-dichloro-1,3-bis[2,6-di(pentan-3-yl)phenyl]-2H-imidazol-2-ide;dichloropalladium
SMILESCCC(CC)c1cccc(C(CC)CC)c1N1[CH-]N(c2c(C(CC)CC)cccc2C(CC)CC)C(Cl)=C1Cl.Cl[Pd]Cl.Clc1cccnc1
InChIInChI=1S/C35H51Cl2N2.C5H4ClN.2ClH.Pd/c1-9-24(10-2)28-19-17-20-29(25(11-3)12-4)32(28)38-23-39(35(37)34(38)36)33-30(26(13-5)14-6)21-18-22-31(33)27(15-7)16-8;6-5-2-1-3-7-4-5;;;/h17-27H,9-16H2,1-8H3;1-4H;2*1H;/q-1;;;;+2/p-2
InChIKeyUHIPGFLYRINDTE-UHFFFAOYSA-L
MW861.59 g/mol
LogP15.46
Rot. Bonds14

About 3-chloropyridine;4,5-dichloro-1,3-bis[2,6-di(pentan-3-yl)phenyl]-2H-imidazol-2-ide;dichloropalladium

3-chloropyridine;4,5-dichloro-1,3-bis[2,6-di(pentan-3-yl)phenyl]-2H-imidazol-2-ide;dichloropalladium (PubChem CID 161391722) has the molecular formula C40H55Cl5N3Pd- and a molecular weight of 861.59 g/mol. Its IUPAC name is 3-chloropyridine;4,5-dichloro-1,3-bis[2,6-di(pentan-3-yl)phenyl]-2H-imidazol-2-ide;dichloropalladium.

Molecular Properties

Compound Name3-chloropyridine;4,5-dichloro-1,3-bis[2,6-di(pentan-3-yl)phenyl]-2H-imidazol-2-ide;dichloropalladium
PubChem CID161391722
Molecular FormulaC40H55Cl5N3Pd-
Molecular Weight861.59 g/mol
Exact Mass858.19
IUPAC Name3-chloropyridine;4,5-dichloro-1,3-bis[2,6-di(pentan-3-yl)phenyl]-2H-imidazol-2-ide;dichloropalladium
SMILESCCC(CC)c1cccc(C(CC)CC)c1N1[CH-]N(c2c(C(CC)CC)cccc2C(CC)CC)C(Cl)=C1Cl.Cl[Pd]Cl.Clc1cccnc1
InChIInChI=1S/C35H51Cl2N2.C5H4ClN.2ClH.Pd/c1-9-24(10-2)28-19-17-20-29(25(11-3)12-4)32(28)38-23-39(35(37)34(38)36)33-30(26(13-5)14-6)21-18-22-31(33)27(15-7)16-8;6-5-2-1-3-7-4-5;;;/h17-27H,9-16H2,1-8H3;1-4H;2*1H;/q-1;;;;+2/p-2
InChIKeyUHIPGFLYRINDTE-UHFFFAOYSA-L
XLogP15.46
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.59
LogP ≤ 515.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloropyridine;4,5-dichloro-1,3-bis[2,6-di(pentan-3-yl)phenyl]-2H-imidazol-2-ide;dichloropalladium?
The IUPAC name of 3-chloropyridine;4,5-dichloro-1,3-bis[2,6-di(pentan-3-yl)phenyl]-2H-imidazol-2-ide;dichloropalladium (CID 161391722) is 3-chloropyridine;4,5-dichloro-1,3-bis[2,6-di(pentan-3-yl)phenyl]-2H-imidazol-2-ide;dichloropalladium.
What is the SMILES notation for 3-chloropyridine;4,5-dichloro-1,3-bis[2,6-di(pentan-3-yl)phenyl]-2H-imidazol-2-ide;dichloropalladium?
The canonical SMILES for 3-chloropyridine;4,5-dichloro-1,3-bis[2,6-di(pentan-3-yl)phenyl]-2H-imidazol-2-ide;dichloropalladium is CCC(CC)c1cccc(C(CC)CC)c1N1[CH-]N(c2c(C(CC)CC)cccc2C(CC)CC)C(Cl)=C1Cl.Cl[Pd]Cl.Clc1cccnc1.
What is the InChIKey of 3-chloropyridine;4,5-dichloro-1,3-bis[2,6-di(pentan-3-yl)phenyl]-2H-imidazol-2-ide;dichloropalladium?
The InChIKey is UHIPGFLYRINDTE-UHFFFAOYSA-L. The full InChI is InChI=1S/C35H51Cl2N2.C5H4ClN.2ClH.Pd/c1-9-24(10-2)28-19-17-20-29(25(11-3)12-4)32(28)38-23-39(35(37)34(38)36)33-30(26(13-5)14-6)21-18-22-31(33)27(15-7)16-8;6-5-2-1-3-7-4-5;;;/h17-27H,9-16H2,1-8H3;1-4H;2*1H;/q-1;;;;+2/p-2.
What are the key properties of 3-chloropyridine;4,5-dichloro-1,3-bis[2,6-di(pentan-3-yl)phenyl]-2H-imidazol-2-ide;dichloropalladium?
3-chloropyridine;4,5-dichloro-1,3-bis[2,6-di(pentan-3-yl)phenyl]-2H-imidazol-2-ide;dichloropalladium has a molecular weight of 861.59 g/mol, XLogP of 15.46, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloropyridine;4,5-dichloro-1,3-bis[2,6-di(pentan-3-yl)phenyl]-2H-imidazol-2-ide;dichloropalladium is sourced from PubChem (CID 161391722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).