carbanide;1,3-dichloroniacyclobutane;bis(palladium);bis(1-(pyrazol-1-ylmethyl)-3-(2,4,6-trimethylphenyl)-2H-imidazol-3-ium-2-ide);dichloride

C36H46Cl4N8Pd2-2 — CID 139089803

IUPACcarbanide;1,3-dichloroniacyclobutane;bis(palladium);bis(1-(pyrazol-1-ylmethyl)-3-(2,4,6-trimethylphenyl)-2H-imidazol-3-ium-2-ide);dichloride
SMILESC1[Cl+]C[Cl+]1.Cc1cc(C)c(-[n+]2[c-]n(Cn3cccn3)cc2)c(C)c1.Cc1cc(C)c(-[n+]2[c-]n(Cn3cccn3)cc2)c(C)c1.[CH3-].[CH3-].[Cl-].[Cl-].[Pd].[Pd]
InChIInChI=1S/2C16H18N4.C2H4Cl2.2CH3.2ClH.2Pd/c2*1-13-9-14(2)16(15(3)10-13)19-8-7-18(11-19)12-20-6-4-5-17-20;1-3-2-4-1;;;;;;/h2*4-10H,12H2,1-3H3;1-2H2;2*1H3;2*1H;;/q;;+2;2*-1;;;;/p-2
InChIKeyJKMYBWNKEFXCBT-UHFFFAOYSA-L
MW945.47 g/mol
LogP-0.63
Rot. Bonds6

About carbanide;1,3-dichloroniacyclobutane;bis(palladium);bis(1-(pyrazol-1-ylmethyl)-3-(2,4,6-trimethylphenyl)-2H-imidazol-3-ium-2-ide);dichloride

carbanide;1,3-dichloroniacyclobutane;bis(palladium);bis(1-(pyrazol-1-ylmethyl)-3-(2,4,6-trimethylphenyl)-2H-imidazol-3-ium-2-ide);dichloride (PubChem CID 139089803) has the molecular formula C36H46Cl4N8Pd2-2 and a molecular weight of 945.47 g/mol. Its IUPAC name is carbanide;1,3-dichloroniacyclobutane;bis(palladium);bis(1-(pyrazol-1-ylmethyl)-3-(2,4,6-trimethylphenyl)-2H-imidazol-3-ium-2-ide);dichloride.

Molecular Properties

Compound Namecarbanide;1,3-dichloroniacyclobutane;bis(palladium);bis(1-(pyrazol-1-ylmethyl)-3-(2,4,6-trimethylphenyl)-2H-imidazol-3-ium-2-ide);dichloride
PubChem CID139089803
Molecular FormulaC36H46Cl4N8Pd2-2
Molecular Weight945.47 g/mol
Exact Mass942.07
IUPAC Namecarbanide;1,3-dichloroniacyclobutane;bis(palladium);bis(1-(pyrazol-1-ylmethyl)-3-(2,4,6-trimethylphenyl)-2H-imidazol-3-ium-2-ide);dichloride
SMILESC1[Cl+]C[Cl+]1.Cc1cc(C)c(-[n+]2[c-]n(Cn3cccn3)cc2)c(C)c1.Cc1cc(C)c(-[n+]2[c-]n(Cn3cccn3)cc2)c(C)c1.[CH3-].[CH3-].[Cl-].[Cl-].[Pd].[Pd]
InChIInChI=1S/2C16H18N4.C2H4Cl2.2CH3.2ClH.2Pd/c2*1-13-9-14(2)16(15(3)10-13)19-8-7-18(11-19)12-20-6-4-5-17-20;1-3-2-4-1;;;;;;/h2*4-10H,12H2,1-3H3;1-2H2;2*1H3;2*1H;;/q;;+2;2*-1;;;;/p-2
InChIKeyJKMYBWNKEFXCBT-UHFFFAOYSA-L
XLogP-0.63
TPSA53.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500945.47
LogP ≤ 5-0.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

bis((1Z,5Z)-cycloocta-1,5-diene);bis(1-(pyrazol-1-ylmethyl)-3-(2,4,6-trimethylphenyl)-2H-imidazol-3-ium-2-ide);bis(rhodium);bis(tetraphenylboranuide)
CID 139149879

Frequently Asked Questions

What is the IUPAC name of carbanide;1,3-dichloroniacyclobutane;bis(palladium);bis(1-(pyrazol-1-ylmethyl)-3-(2,4,6-trimethylphenyl)-2H-imidazol-3-ium-2-ide);dichloride?
The IUPAC name of carbanide;1,3-dichloroniacyclobutane;bis(palladium);bis(1-(pyrazol-1-ylmethyl)-3-(2,4,6-trimethylphenyl)-2H-imidazol-3-ium-2-ide);dichloride (CID 139089803) is carbanide;1,3-dichloroniacyclobutane;bis(palladium);bis(1-(pyrazol-1-ylmethyl)-3-(2,4,6-trimethylphenyl)-2H-imidazol-3-ium-2-ide);dichloride.
What is the SMILES notation for carbanide;1,3-dichloroniacyclobutane;bis(palladium);bis(1-(pyrazol-1-ylmethyl)-3-(2,4,6-trimethylphenyl)-2H-imidazol-3-ium-2-ide);dichloride?
The canonical SMILES for carbanide;1,3-dichloroniacyclobutane;bis(palladium);bis(1-(pyrazol-1-ylmethyl)-3-(2,4,6-trimethylphenyl)-2H-imidazol-3-ium-2-ide);dichloride is C1[Cl+]C[Cl+]1.Cc1cc(C)c(-[n+]2[c-]n(Cn3cccn3)cc2)c(C)c1.Cc1cc(C)c(-[n+]2[c-]n(Cn3cccn3)cc2)c(C)c1.[CH3-].[CH3-].[Cl-].[Cl-].[Pd].[Pd].
What is the InChIKey of carbanide;1,3-dichloroniacyclobutane;bis(palladium);bis(1-(pyrazol-1-ylmethyl)-3-(2,4,6-trimethylphenyl)-2H-imidazol-3-ium-2-ide);dichloride?
The InChIKey is JKMYBWNKEFXCBT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C16H18N4.C2H4Cl2.2CH3.2ClH.2Pd/c2*1-13-9-14(2)16(15(3)10-13)19-8-7-18(11-19)12-20-6-4-5-17-20;1-3-2-4-1;;;;;;/h2*4-10H,12H2,1-3H3;1-2H2;2*1H3;2*1H;;/q;;+2;2*-1;;;;/p-2.
What are the key properties of carbanide;1,3-dichloroniacyclobutane;bis(palladium);bis(1-(pyrazol-1-ylmethyl)-3-(2,4,6-trimethylphenyl)-2H-imidazol-3-ium-2-ide);dichloride?
carbanide;1,3-dichloroniacyclobutane;bis(palladium);bis(1-(pyrazol-1-ylmethyl)-3-(2,4,6-trimethylphenyl)-2H-imidazol-3-ium-2-ide);dichloride has a molecular weight of 945.47 g/mol, XLogP of -0.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;1,3-dichloroniacyclobutane;bis(palladium);bis(1-(pyrazol-1-ylmethyl)-3-(2,4,6-trimethylphenyl)-2H-imidazol-3-ium-2-ide);dichloride is sourced from PubChem (CID 139089803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).