bis(dichloromethane);bis(2-[6-[[2,6-di(propan-2-yl)anilino]methyl]-2-pyridinyl]-6-phenylphenolate);bis(palladium(2+));diacetate

C66H72Cl4N4O6Pd2 — CID 139160239

IUPACbis(dichloromethane);bis(2-[6-[[2,6-di(propan-2-yl)anilino]methyl]-2-pyridinyl]-6-phenylphenolate);bis(palladium(2+));diacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(C)c1cccc(C(C)C)c1NCc1cccc(-c2cccc(-c3ccccc3)c2[O-])n1.CC(C)c1cccc(C(C)C)c1NCc1cccc(-c2cccc(-c3ccccc3)c2[O-])n1.ClCCl.ClCCl.[Pd+2].[Pd+2]
InChIInChI=1S/2C30H32N2O.2C2H4O2.2CH2Cl2.2Pd/c2*1-20(2)24-14-9-15-25(21(3)4)29(24)31-19-23-13-8-18-28(32-23)27-17-10-16-26(30(27)33)22-11-6-5-7-12-22;2*1-2(3)4;2*2-1-3;;/h2*5-18,20-21,31,33H,19H2,1-4H3;2*1H3,(H,3,4);2*1H2;;/q;;;;;;2*+2/p-4
InChIKeyDCAFNXWJGNCPOS-UHFFFAOYSA-J
MW1371.98 g/mol
LogP15.05
Rot. Bonds14

About bis(dichloromethane);bis(2-[6-[[2,6-di(propan-2-yl)anilino]methyl]-2-pyridinyl]-6-phenylphenolate);bis(palladium(2+));diacetate

bis(dichloromethane);bis(2-[6-[[2,6-di(propan-2-yl)anilino]methyl]-2-pyridinyl]-6-phenylphenolate);bis(palladium(2+));diacetate (PubChem CID 139160239) has the molecular formula C66H72Cl4N4O6Pd2 and a molecular weight of 1371.98 g/mol. Its IUPAC name is bis(dichloromethane);bis(2-[6-[[2,6-di(propan-2-yl)anilino]methyl]-2-pyridinyl]-6-phenylphenolate);bis(palladium(2+));diacetate.

Molecular Properties

Compound Namebis(dichloromethane);bis(2-[6-[[2,6-di(propan-2-yl)anilino]methyl]-2-pyridinyl]-6-phenylphenolate);bis(palladium(2+));diacetate
PubChem CID139160239
Molecular FormulaC66H72Cl4N4O6Pd2
Molecular Weight1371.98 g/mol
Exact Mass1368.23
IUPAC Namebis(dichloromethane);bis(2-[6-[[2,6-di(propan-2-yl)anilino]methyl]-2-pyridinyl]-6-phenylphenolate);bis(palladium(2+));diacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(C)c1cccc(C(C)C)c1NCc1cccc(-c2cccc(-c3ccccc3)c2[O-])n1.CC(C)c1cccc(C(C)C)c1NCc1cccc(-c2cccc(-c3ccccc3)c2[O-])n1.ClCCl.ClCCl.[Pd+2].[Pd+2]
InChIInChI=1S/2C30H32N2O.2C2H4O2.2CH2Cl2.2Pd/c2*1-20(2)24-14-9-15-25(21(3)4)29(24)31-19-23-13-8-18-28(32-23)27-17-10-16-26(30(27)33)22-11-6-5-7-12-22;2*1-2(3)4;2*2-1-3;;/h2*5-18,20-21,31,33H,19H2,1-4H3;2*1H3,(H,3,4);2*1H2;;/q;;;;;;2*+2/p-4
InChIKeyDCAFNXWJGNCPOS-UHFFFAOYSA-J
XLogP15.05
TPSA176.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001371.98
LogP ≤ 515.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

dichloromethane;2-[6-[2-[2,6-di(propan-2-yl)anilino]propan-2-yl]-2-pyridinyl]phenolate;palladium(2+);acetate
CID 139165846
2-[2-[6-[[2,6-di(propan-2-yl)anilino]methyl]-2-pyridinyl]phenyl]-6-[3,5-di(propan-2-yl)phenyl]-4-methylphenol
CID 158253401
2-[[2,6-di(propan-2-yl)anilino]methyl]-6-phenylphenol
CID 174772916
N-[2,6-di(propan-2-yl)phenyl]-6-naphthalen-1-ylpyridin-2-amine
CID 22292706
(E)-3-[2,6-di(propan-2-yl)anilino]-1-(2-phenylphenyl)prop-2-en-1-one
CID 177459724
zinc;2,6-diphenylphenolate;ethane
CID 160596418
2-[2,6-di(propan-2-yl)phenyl]-1-(2-phenylphenyl)ethanone
CID 176753550
2-[2-[3-[2,6-di(propan-2-yl)anilino]propoxy]phenyl]-6-phenylphenol
CID 153466776
1,1'-biphenyl;palladium(2+);diacetate
CID 173036521
N-[(6-bromo-2-pyridinyl)methyl]-2-propan-2-ylaniline
CID 112581724
N-[2-(6-bromo-2-pyridinyl)ethyl]-2,6-di(propan-2-yl)aniline
CID 175069379
N-[(6-methyl-2-pyridinyl)methyl]-2-phenylaniline
CID 79262883

Frequently Asked Questions

What is the IUPAC name of bis(dichloromethane);bis(2-[6-[[2,6-di(propan-2-yl)anilino]methyl]-2-pyridinyl]-6-phenylphenolate);bis(palladium(2+));diacetate?
The IUPAC name of bis(dichloromethane);bis(2-[6-[[2,6-di(propan-2-yl)anilino]methyl]-2-pyridinyl]-6-phenylphenolate);bis(palladium(2+));diacetate (CID 139160239) is bis(dichloromethane);bis(2-[6-[[2,6-di(propan-2-yl)anilino]methyl]-2-pyridinyl]-6-phenylphenolate);bis(palladium(2+));diacetate.
What is the SMILES notation for bis(dichloromethane);bis(2-[6-[[2,6-di(propan-2-yl)anilino]methyl]-2-pyridinyl]-6-phenylphenolate);bis(palladium(2+));diacetate?
The canonical SMILES for bis(dichloromethane);bis(2-[6-[[2,6-di(propan-2-yl)anilino]methyl]-2-pyridinyl]-6-phenylphenolate);bis(palladium(2+));diacetate is CC(=O)[O-].CC(=O)[O-].CC(C)c1cccc(C(C)C)c1NCc1cccc(-c2cccc(-c3ccccc3)c2[O-])n1.CC(C)c1cccc(C(C)C)c1NCc1cccc(-c2cccc(-c3ccccc3)c2[O-])n1.ClCCl.ClCCl.[Pd+2].[Pd+2].
What is the InChIKey of bis(dichloromethane);bis(2-[6-[[2,6-di(propan-2-yl)anilino]methyl]-2-pyridinyl]-6-phenylphenolate);bis(palladium(2+));diacetate?
The InChIKey is DCAFNXWJGNCPOS-UHFFFAOYSA-J. The full InChI is InChI=1S/2C30H32N2O.2C2H4O2.2CH2Cl2.2Pd/c2*1-20(2)24-14-9-15-25(21(3)4)29(24)31-19-23-13-8-18-28(32-23)27-17-10-16-26(30(27)33)22-11-6-5-7-12-22;2*1-2(3)4;2*2-1-3;;/h2*5-18,20-21,31,33H,19H2,1-4H3;2*1H3,(H,3,4);2*1H2;;/q;;;;;;2*+2/p-4.
What are the key properties of bis(dichloromethane);bis(2-[6-[[2,6-di(propan-2-yl)anilino]methyl]-2-pyridinyl]-6-phenylphenolate);bis(palladium(2+));diacetate?
bis(dichloromethane);bis(2-[6-[[2,6-di(propan-2-yl)anilino]methyl]-2-pyridinyl]-6-phenylphenolate);bis(palladium(2+));diacetate has a molecular weight of 1371.98 g/mol, XLogP of 15.05, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dichloromethane);bis(2-[6-[[2,6-di(propan-2-yl)anilino]methyl]-2-pyridinyl]-6-phenylphenolate);bis(palladium(2+));diacetate is sourced from PubChem (CID 139160239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).