dichloromethane;2-[6-[2-[2,6-di(propan-2-yl)anilino]propan-2-yl]-2-pyridinyl]phenolate;palladium(2+);acetate

C29H36Cl2N2O3Pd — CID 139165846

IUPACdichloromethane;2-[6-[2-[2,6-di(propan-2-yl)anilino]propan-2-yl]-2-pyridinyl]phenolate;palladium(2+);acetate
SMILESCC(=O)[O-].CC(C)c1cccc(C(C)C)c1NC(C)(C)c1cccc(-c2ccccc2[O-])n1.ClCCl.[Pd+2]
InChIInChI=1S/C26H32N2O.C2H4O2.CH2Cl2.Pd/c1-17(2)19-12-9-13-20(18(3)4)25(19)28-26(5,6)24-16-10-14-22(27-24)21-11-7-8-15-23(21)29;1-2(3)4;2-1-3;/h7-18,28-29H,1-6H3;1H3,(H,3,4);1H2;/q;;;+2/p-2
InChIKeyCLLAOHRFMWBLNG-UHFFFAOYSA-L
MW637.94 g/mol
LogP6.59
Rot. Bonds6

About dichloromethane;2-[6-[2-[2,6-di(propan-2-yl)anilino]propan-2-yl]-2-pyridinyl]phenolate;palladium(2+);acetate

dichloromethane;2-[6-[2-[2,6-di(propan-2-yl)anilino]propan-2-yl]-2-pyridinyl]phenolate;palladium(2+);acetate (PubChem CID 139165846) has the molecular formula C29H36Cl2N2O3Pd and a molecular weight of 637.94 g/mol. Its IUPAC name is dichloromethane;2-[6-[2-[2,6-di(propan-2-yl)anilino]propan-2-yl]-2-pyridinyl]phenolate;palladium(2+);acetate.

Molecular Properties

Compound Namedichloromethane;2-[6-[2-[2,6-di(propan-2-yl)anilino]propan-2-yl]-2-pyridinyl]phenolate;palladium(2+);acetate
PubChem CID139165846
Molecular FormulaC29H36Cl2N2O3Pd
Molecular Weight637.94 g/mol
Exact Mass636.11
IUPAC Namedichloromethane;2-[6-[2-[2,6-di(propan-2-yl)anilino]propan-2-yl]-2-pyridinyl]phenolate;palladium(2+);acetate
SMILESCC(=O)[O-].CC(C)c1cccc(C(C)C)c1NC(C)(C)c1cccc(-c2ccccc2[O-])n1.ClCCl.[Pd+2]
InChIInChI=1S/C26H32N2O.C2H4O2.CH2Cl2.Pd/c1-17(2)19-12-9-13-20(18(3)4)25(19)28-26(5,6)24-16-10-14-22(27-24)21-11-7-8-15-23(21)29;1-2(3)4;2-1-3;/h7-18,28-29H,1-6H3;1H3,(H,3,4);1H2;/q;;;+2/p-2
InChIKeyCLLAOHRFMWBLNG-UHFFFAOYSA-L
XLogP6.59
TPSA88.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.94
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(dichloromethane);bis(2-[6-[[2,6-di(propan-2-yl)anilino]methyl]-2-pyridinyl]-6-phenylphenolate);bis(palladium(2+));diacetate
CID 139160239
N-[2,6-di(propan-2-yl)phenyl]-6-naphthalen-1-ylpyridin-2-amine
CID 22292706
2-chloro-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 2363774
calcium bis(2-propan-2-ylphenolate)
CID 21315928
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-(6-methyl-2-pyridinyl)-6-propan-2-ylphenol
CID 157481244
2-[[2,6-di(propan-2-yl)anilino]methyl]-6-phenylphenol
CID 174772916
2-[4,5-dimethyl-1-(2-propan-2-ylphenyl)pyrrol-2-yl]-6-[2-[6-[4,5-dimethyl-1-(2-propan-2-ylphenyl)pyrrol-2-yl]-2-pyridinyl]propan-2-yl]pyridine
CID 140855636
2,6-di(propan-2-yl)-N-(2-pyridin-2-ylpropan-2-yl)benzamide
CID 87976563
bis([2,6-di(propan-2-yl)phenyl]-[6-[2,6-di(propan-2-yl)phenyl]-2-pyridinyl]azanide);bis(molybdenum(2+));diacetate
CID 139044730
6-(2-propan-2-ylphenyl)pyridine-2-carbaldehyde
CID 169180708
N'-tert-butyl-N-[2,6-di(propan-2-yl)phenyl]propanediamide
CID 108951516

Frequently Asked Questions

What is the IUPAC name of dichloromethane;2-[6-[2-[2,6-di(propan-2-yl)anilino]propan-2-yl]-2-pyridinyl]phenolate;palladium(2+);acetate?
The IUPAC name of dichloromethane;2-[6-[2-[2,6-di(propan-2-yl)anilino]propan-2-yl]-2-pyridinyl]phenolate;palladium(2+);acetate (CID 139165846) is dichloromethane;2-[6-[2-[2,6-di(propan-2-yl)anilino]propan-2-yl]-2-pyridinyl]phenolate;palladium(2+);acetate.
What is the SMILES notation for dichloromethane;2-[6-[2-[2,6-di(propan-2-yl)anilino]propan-2-yl]-2-pyridinyl]phenolate;palladium(2+);acetate?
The canonical SMILES for dichloromethane;2-[6-[2-[2,6-di(propan-2-yl)anilino]propan-2-yl]-2-pyridinyl]phenolate;palladium(2+);acetate is CC(=O)[O-].CC(C)c1cccc(C(C)C)c1NC(C)(C)c1cccc(-c2ccccc2[O-])n1.ClCCl.[Pd+2].
What is the InChIKey of dichloromethane;2-[6-[2-[2,6-di(propan-2-yl)anilino]propan-2-yl]-2-pyridinyl]phenolate;palladium(2+);acetate?
The InChIKey is CLLAOHRFMWBLNG-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H32N2O.C2H4O2.CH2Cl2.Pd/c1-17(2)19-12-9-13-20(18(3)4)25(19)28-26(5,6)24-16-10-14-22(27-24)21-11-7-8-15-23(21)29;1-2(3)4;2-1-3;/h7-18,28-29H,1-6H3;1H3,(H,3,4);1H2;/q;;;+2/p-2.
What are the key properties of dichloromethane;2-[6-[2-[2,6-di(propan-2-yl)anilino]propan-2-yl]-2-pyridinyl]phenolate;palladium(2+);acetate?
dichloromethane;2-[6-[2-[2,6-di(propan-2-yl)anilino]propan-2-yl]-2-pyridinyl]phenolate;palladium(2+);acetate has a molecular weight of 637.94 g/mol, XLogP of 6.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;2-[6-[2-[2,6-di(propan-2-yl)anilino]propan-2-yl]-2-pyridinyl]phenolate;palladium(2+);acetate is sourced from PubChem (CID 139165846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).