1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-1-ium-2-ide;bis(dichloromethane);dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;palladium(2+);dichloride

C62H89Cl6N2PPd — CID 139159297

IUPAC1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-1-ium-2-ide;bis(dichloromethane);dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;palladium(2+);dichloride
SMILESCC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1.CC(C)c1cccc(C(C)C)c1-n1[c-][n+](-c2c(C(C)C)cccc2C(C)C)cc1.ClCCl.ClCCl.[Cl-].[Cl-].[Pd+2]
InChIInChI=1S/C33H49P.C27H36N2.2CH2Cl2.2ClH.Pd/c1-23(2)26-21-30(24(3)4)33(31(22-26)25(5)6)29-19-13-14-20-32(29)34(27-15-9-7-10-16-27)28-17-11-8-12-18-28;1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;2*2-1-3;;;/h13-14,19-25,27-28H,7-12,15-18H2,1-6H3;9-16,18-21H,1-8H3;2*1H2;2*1H;/q;;;;;;+2/p-2
InChIKeyRZWXVZMUZDZVFJ-UHFFFAOYSA-L
MW1212.52 g/mol
LogP14.39
Rot. Bonds13

About 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-1-ium-2-ide;bis(dichloromethane);dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;palladium(2+);dichloride

1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-1-ium-2-ide;bis(dichloromethane);dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;palladium(2+);dichloride (PubChem CID 139159297) has the molecular formula C62H89Cl6N2PPd and a molecular weight of 1212.52 g/mol. Its IUPAC name is 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-1-ium-2-ide;bis(dichloromethane);dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;palladium(2+);dichloride.

Molecular Properties

Compound Name1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-1-ium-2-ide;bis(dichloromethane);dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;palladium(2+);dichloride
PubChem CID139159297
Molecular FormulaC62H89Cl6N2PPd
Molecular Weight1212.52 g/mol
Exact Mass1208.39
IUPAC Name1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-1-ium-2-ide;bis(dichloromethane);dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;palladium(2+);dichloride
SMILESCC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1.CC(C)c1cccc(C(C)C)c1-n1[c-][n+](-c2c(C(C)C)cccc2C(C)C)cc1.ClCCl.ClCCl.[Cl-].[Cl-].[Pd+2]
InChIInChI=1S/C33H49P.C27H36N2.2CH2Cl2.2ClH.Pd/c1-23(2)26-21-30(24(3)4)33(31(22-26)25(5)6)29-19-13-14-20-32(29)34(27-15-9-7-10-16-27)28-17-11-8-12-18-28;1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;2*2-1-3;;;/h13-14,19-25,27-28H,7-12,15-18H2,1-6H3;9-16,18-21H,1-8H3;2*1H2;2*1H;/q;;;;;;+2/p-2
InChIKeyRZWXVZMUZDZVFJ-UHFFFAOYSA-L
XLogP14.39
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001212.52
LogP ≤ 514.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;ethane
CID 121225630
dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;palladium(2+);diacetate
CID 86647063
bis(1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-1-ium-2-ide);dichloromethane;bis(palladium(2+));bis(triphenylarsane);tetrachloride
CID 139164892
dicyclohexyl-[2-[2-methyl-4,6-di(propan-2-yl)phenyl]phenyl]phosphane
CID 70670127
dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane
CID 174903912
acetic acid;dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;palladium
CID 139233880
1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-1-ium-2-ide;copper(1+);chloride
CID 117058583
2-(2-dicyclohexylphosphanylphenyl)-N,N-dimethylaniline;dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane
CID 158497160
silver;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-1-ium-2-ide;difluoromethane
CID 139112648
dicyclohexyl-[2-[4-(3-methylphenyl)-2,6-di(propan-2-yl)phenyl]phenyl]phosphane
CID 166514604
ditert-butyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;dicyclohexyl-(2-methyl-3-phenylphenyl)phosphane
CID 87094403
dicyclohexyl-[2-(2,6-dimethylphenyl)phenyl]phosphane;[3-dicyclohexylphosphanyl-4-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]methanol;[2-(2-dicyclohexylphosphanylphenyl)-3-methylphenyl]methanol;bis(N-methyl-1-[2-(2-methylphenyl)phenyl]methanamine);bis(2-(2-methylphenyl)-1,3,5-tri(propan-2-yl)benzene)
CID 157287039

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-1-ium-2-ide;bis(dichloromethane);dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;palladium(2+);dichloride?
The IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-1-ium-2-ide;bis(dichloromethane);dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;palladium(2+);dichloride (CID 139159297) is 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-1-ium-2-ide;bis(dichloromethane);dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;palladium(2+);dichloride.
What is the SMILES notation for 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-1-ium-2-ide;bis(dichloromethane);dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;palladium(2+);dichloride?
The canonical SMILES for 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-1-ium-2-ide;bis(dichloromethane);dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;palladium(2+);dichloride is CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1.CC(C)c1cccc(C(C)C)c1-n1[c-][n+](-c2c(C(C)C)cccc2C(C)C)cc1.ClCCl.ClCCl.[Cl-].[Cl-].[Pd+2].
What is the InChIKey of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-1-ium-2-ide;bis(dichloromethane);dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;palladium(2+);dichloride?
The InChIKey is RZWXVZMUZDZVFJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C33H49P.C27H36N2.2CH2Cl2.2ClH.Pd/c1-23(2)26-21-30(24(3)4)33(31(22-26)25(5)6)29-19-13-14-20-32(29)34(27-15-9-7-10-16-27)28-17-11-8-12-18-28;1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;2*2-1-3;;;/h13-14,19-25,27-28H,7-12,15-18H2,1-6H3;9-16,18-21H,1-8H3;2*1H2;2*1H;/q;;;;;;+2/p-2.
What are the key properties of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-1-ium-2-ide;bis(dichloromethane);dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;palladium(2+);dichloride?
1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-1-ium-2-ide;bis(dichloromethane);dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;palladium(2+);dichloride has a molecular weight of 1212.52 g/mol, XLogP of 14.39, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-1-ium-2-ide;bis(dichloromethane);dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;palladium(2+);dichloride is sourced from PubChem (CID 139159297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).