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

C48H72Cl5N3Pd — CID 166607373

IUPAC3-chloropyridine;4,5-dichloro-1,3-bis[2,6-di(heptan-4-yl)phenyl]-2H-imidazole;dichloropalladium
SMILESCCCC(CCC)c1cccc(C(CCC)CCC)c1N1CN(c2c(C(CCC)CCC)cccc2C(CCC)CCC)C(Cl)=C1Cl.Cl[Pd]Cl.Clc1cccnc1
InChIInChI=1S/C43H68Cl2N2.C5H4ClN.2ClH.Pd/c1-9-19-32(20-10-2)36-27-17-28-37(33(21-11-3)22-12-4)40(36)46-31-47(43(45)42(46)44)41-38(34(23-13-5)24-14-6)29-18-30-39(41)35(25-15-7)26-16-8;6-5-2-1-3-7-4-5;;;/h17-18,27-30,32-35H,9-16,19-26,31H2,1-8H3;1-4H;2*1H;/q;;;;+2/p-2
InChIKeyJISKAUJJVRZVFY-UHFFFAOYSA-L
MW974.81 g/mol
LogP18.42
Rot. Bonds22

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

3-chloropyridine;4,5-dichloro-1,3-bis[2,6-di(heptan-4-yl)phenyl]-2H-imidazole;dichloropalladium (PubChem CID 166607373) has the molecular formula C48H72Cl5N3Pd and a molecular weight of 974.81 g/mol. Its IUPAC name is 3-chloropyridine;4,5-dichloro-1,3-bis[2,6-di(heptan-4-yl)phenyl]-2H-imidazole;dichloropalladium.

Molecular Properties

Compound Name3-chloropyridine;4,5-dichloro-1,3-bis[2,6-di(heptan-4-yl)phenyl]-2H-imidazole;dichloropalladium
PubChem CID166607373
Molecular FormulaC48H72Cl5N3Pd
Molecular Weight974.81 g/mol
Exact Mass971.32
IUPAC Name3-chloropyridine;4,5-dichloro-1,3-bis[2,6-di(heptan-4-yl)phenyl]-2H-imidazole;dichloropalladium
SMILESCCCC(CCC)c1cccc(C(CCC)CCC)c1N1CN(c2c(C(CCC)CCC)cccc2C(CCC)CCC)C(Cl)=C1Cl.Cl[Pd]Cl.Clc1cccnc1
InChIInChI=1S/C43H68Cl2N2.C5H4ClN.2ClH.Pd/c1-9-19-32(20-10-2)36-27-17-28-37(33(21-11-3)22-12-4)40(36)46-31-47(43(45)42(46)44)41-38(34(23-13-5)24-14-6)29-18-30-39(41)35(25-15-7)26-16-8;6-5-2-1-3-7-4-5;;;/h17-18,27-30,32-35H,9-16,19-26,31H2,1-8H3;1-4H;2*1H;/q;;;;+2/p-2
InChIKeyJISKAUJJVRZVFY-UHFFFAOYSA-L
XLogP18.42
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500974.81
LogP ≤ 518.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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(heptan-4-yl)phenyl]-2H-imidazole;dichloropalladium?
The IUPAC name of 3-chloropyridine;4,5-dichloro-1,3-bis[2,6-di(heptan-4-yl)phenyl]-2H-imidazole;dichloropalladium (CID 166607373) is 3-chloropyridine;4,5-dichloro-1,3-bis[2,6-di(heptan-4-yl)phenyl]-2H-imidazole;dichloropalladium.
What is the SMILES notation for 3-chloropyridine;4,5-dichloro-1,3-bis[2,6-di(heptan-4-yl)phenyl]-2H-imidazole;dichloropalladium?
The canonical SMILES for 3-chloropyridine;4,5-dichloro-1,3-bis[2,6-di(heptan-4-yl)phenyl]-2H-imidazole;dichloropalladium is CCCC(CCC)c1cccc(C(CCC)CCC)c1N1CN(c2c(C(CCC)CCC)cccc2C(CCC)CCC)C(Cl)=C1Cl.Cl[Pd]Cl.Clc1cccnc1.
What is the InChIKey of 3-chloropyridine;4,5-dichloro-1,3-bis[2,6-di(heptan-4-yl)phenyl]-2H-imidazole;dichloropalladium?
The InChIKey is JISKAUJJVRZVFY-UHFFFAOYSA-L. The full InChI is InChI=1S/C43H68Cl2N2.C5H4ClN.2ClH.Pd/c1-9-19-32(20-10-2)36-27-17-28-37(33(21-11-3)22-12-4)40(36)46-31-47(43(45)42(46)44)41-38(34(23-13-5)24-14-6)29-18-30-39(41)35(25-15-7)26-16-8;6-5-2-1-3-7-4-5;;;/h17-18,27-30,32-35H,9-16,19-26,31H2,1-8H3;1-4H;2*1H;/q;;;;+2/p-2.
What are the key properties of 3-chloropyridine;4,5-dichloro-1,3-bis[2,6-di(heptan-4-yl)phenyl]-2H-imidazole;dichloropalladium?
3-chloropyridine;4,5-dichloro-1,3-bis[2,6-di(heptan-4-yl)phenyl]-2H-imidazole;dichloropalladium has a molecular weight of 974.81 g/mol, XLogP of 18.42, 22 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(heptan-4-yl)phenyl]-2H-imidazole;dichloropalladium is sourced from PubChem (CID 166607373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).