dichloromethane;bis(N-diphenylphosphanyl-N,N'-bis(2,4,6-trimethylphenyl)methanimidamide);bis(palladium(2+));toluene;dichloride;ditetrafluoroborate

C70H76B2Cl4F8N4P2Pd2 — CID 139094694

IUPACdichloromethane;bis(N-diphenylphosphanyl-N,N'-bis(2,4,6-trimethylphenyl)methanimidamide);bis(palladium(2+));toluene;dichloride;ditetrafluoroborate
SMILESCc1cc(C)c(/N=C/N(c2c(C)cc(C)cc2C)P(c2ccccc2)c2ccccc2)c(C)c1.Cc1cc(C)c(/N=C/N(c2c(C)cc(C)cc2C)P(c2ccccc2)c2ccccc2)c(C)c1.Cc1ccccc1.ClCCl.F[B-](F)(F)F.F[B-](F)(F)F.[Cl-].[Cl-].[Pd+2].[Pd+2]
InChIInChI=1S/2C31H33N2P.C7H8.CH2Cl2.2BF4.2ClH.2Pd/c2*1-22-17-24(3)30(25(4)18-22)32-21-33(31-26(5)19-23(2)20-27(31)6)34(28-13-9-7-10-14-28)29-15-11-8-12-16-29;1-7-5-3-2-4-6-7;2-1-3;2*2-1(3,4)5;;;;/h2*7-21H,1-6H3;2-6H,1H3;1H2;;;2*1H;;/q;;;;2*-1;;;2*+2/p-2/b2*32-21+;;;;;;;;
InChIKeyMFWGBZAHWSGBOK-DKHKLSTKSA-L
MW1563.61 g/mol
LogP15.52
Rot. Bonds12

About dichloromethane;bis(N-diphenylphosphanyl-N,N'-bis(2,4,6-trimethylphenyl)methanimidamide);bis(palladium(2+));toluene;dichloride;ditetrafluoroborate

dichloromethane;bis(N-diphenylphosphanyl-N,N'-bis(2,4,6-trimethylphenyl)methanimidamide);bis(palladium(2+));toluene;dichloride;ditetrafluoroborate (PubChem CID 139094694) has the molecular formula C70H76B2Cl4F8N4P2Pd2 and a molecular weight of 1563.61 g/mol. Its IUPAC name is dichloromethane;bis(N-diphenylphosphanyl-N,N'-bis(2,4,6-trimethylphenyl)methanimidamide);bis(palladium(2+));toluene;dichloride;ditetrafluoroborate.

Molecular Properties

Compound Namedichloromethane;bis(N-diphenylphosphanyl-N,N'-bis(2,4,6-trimethylphenyl)methanimidamide);bis(palladium(2+));toluene;dichloride;ditetrafluoroborate
PubChem CID139094694
Molecular FormulaC70H76B2Cl4F8N4P2Pd2
Molecular Weight1563.61 g/mol
Exact Mass1560.24
IUPAC Namedichloromethane;bis(N-diphenylphosphanyl-N,N'-bis(2,4,6-trimethylphenyl)methanimidamide);bis(palladium(2+));toluene;dichloride;ditetrafluoroborate
SMILESCc1cc(C)c(/N=C/N(c2c(C)cc(C)cc2C)P(c2ccccc2)c2ccccc2)c(C)c1.Cc1cc(C)c(/N=C/N(c2c(C)cc(C)cc2C)P(c2ccccc2)c2ccccc2)c(C)c1.Cc1ccccc1.ClCCl.F[B-](F)(F)F.F[B-](F)(F)F.[Cl-].[Cl-].[Pd+2].[Pd+2]
InChIInChI=1S/2C31H33N2P.C7H8.CH2Cl2.2BF4.2ClH.2Pd/c2*1-22-17-24(3)30(25(4)18-22)32-21-33(31-26(5)19-23(2)20-27(31)6)34(28-13-9-7-10-14-28)29-15-11-8-12-16-29;1-7-5-3-2-4-6-7;2-1-3;2*2-1(3,4)5;;;;/h2*7-21H,1-6H3;2-6H,1H3;1H2;;;2*1H;;/q;;;;2*-1;;;2*+2/p-2/b2*32-21+;;;;;;;;
InChIKeyMFWGBZAHWSGBOK-DKHKLSTKSA-L
XLogP15.52
TPSA31.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001563.61
LogP ≤ 515.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dichloromethane;bis(N-diphenylphosphanyl-N,N'-bis(2,4,6-trimethylphenyl)methanimidamide);bis(palladium(2+));toluene;dichloride;ditetrafluoroborate?
The IUPAC name of dichloromethane;bis(N-diphenylphosphanyl-N,N'-bis(2,4,6-trimethylphenyl)methanimidamide);bis(palladium(2+));toluene;dichloride;ditetrafluoroborate (CID 139094694) is dichloromethane;bis(N-diphenylphosphanyl-N,N'-bis(2,4,6-trimethylphenyl)methanimidamide);bis(palladium(2+));toluene;dichloride;ditetrafluoroborate.
What is the SMILES notation for dichloromethane;bis(N-diphenylphosphanyl-N,N'-bis(2,4,6-trimethylphenyl)methanimidamide);bis(palladium(2+));toluene;dichloride;ditetrafluoroborate?
The canonical SMILES for dichloromethane;bis(N-diphenylphosphanyl-N,N'-bis(2,4,6-trimethylphenyl)methanimidamide);bis(palladium(2+));toluene;dichloride;ditetrafluoroborate is Cc1cc(C)c(/N=C/N(c2c(C)cc(C)cc2C)P(c2ccccc2)c2ccccc2)c(C)c1.Cc1cc(C)c(/N=C/N(c2c(C)cc(C)cc2C)P(c2ccccc2)c2ccccc2)c(C)c1.Cc1ccccc1.ClCCl.F[B-](F)(F)F.F[B-](F)(F)F.[Cl-].[Cl-].[Pd+2].[Pd+2].
What is the InChIKey of dichloromethane;bis(N-diphenylphosphanyl-N,N'-bis(2,4,6-trimethylphenyl)methanimidamide);bis(palladium(2+));toluene;dichloride;ditetrafluoroborate?
The InChIKey is MFWGBZAHWSGBOK-DKHKLSTKSA-L. The full InChI is InChI=1S/2C31H33N2P.C7H8.CH2Cl2.2BF4.2ClH.2Pd/c2*1-22-17-24(3)30(25(4)18-22)32-21-33(31-26(5)19-23(2)20-27(31)6)34(28-13-9-7-10-14-28)29-15-11-8-12-16-29;1-7-5-3-2-4-6-7;2-1-3;2*2-1(3,4)5;;;;/h2*7-21H,1-6H3;2-6H,1H3;1H2;;;2*1H;;/q;;;;2*-1;;;2*+2/p-2/b2*32-21+;;;;;;;;.
What are the key properties of dichloromethane;bis(N-diphenylphosphanyl-N,N'-bis(2,4,6-trimethylphenyl)methanimidamide);bis(palladium(2+));toluene;dichloride;ditetrafluoroborate?
dichloromethane;bis(N-diphenylphosphanyl-N,N'-bis(2,4,6-trimethylphenyl)methanimidamide);bis(palladium(2+));toluene;dichloride;ditetrafluoroborate has a molecular weight of 1563.61 g/mol, XLogP of 15.52, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;bis(N-diphenylphosphanyl-N,N'-bis(2,4,6-trimethylphenyl)methanimidamide);bis(palladium(2+));toluene;dichloride;ditetrafluoroborate is sourced from PubChem (CID 139094694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).