carbanide;chloropalladium(1+);dichloromethane;bis(3-N,4-N-dimethyl-1-phenylhexane-3,4-diimine)

C30H45Cl3N4Pd — CID 161150276

IUPACcarbanide;chloropalladium(1+);dichloromethane;bis(3-N,4-N-dimethyl-1-phenylhexane-3,4-diimine)
SMILESCCC(=N\C)/C(CCc1ccccc1)=N/C.CCC(=N\C)/C(CCc1ccccc1)=N\C.ClCCl.Cl[Pd+].[CH3-]
InChIInChI=1S/2C14H20N2.CH2Cl2.CH3.ClH.Pd/c2*1-4-13(15-2)14(16-3)11-10-12-8-6-5-7-9-12;2-1-3;;;/h2*5-9H,4,10-11H2,1-3H3;1H2;1H3;1H;/q;;;-1;;+2/p-1/b15-13+,16-14+;15-13+,16-14-;;;;
InChIKeyKRBZYFSIJCBOMH-XKSYGFEDSA-M
MW674.50 g/mol
LogP8.90
Rot. Bonds10

About carbanide;chloropalladium(1+);dichloromethane;bis(3-N,4-N-dimethyl-1-phenylhexane-3,4-diimine)

carbanide;chloropalladium(1+);dichloromethane;bis(3-N,4-N-dimethyl-1-phenylhexane-3,4-diimine) (PubChem CID 161150276) has the molecular formula C30H45Cl3N4Pd and a molecular weight of 674.50 g/mol. Its IUPAC name is carbanide;chloropalladium(1+);dichloromethane;bis(3-N,4-N-dimethyl-1-phenylhexane-3,4-diimine).

Molecular Properties

Compound Namecarbanide;chloropalladium(1+);dichloromethane;bis(3-N,4-N-dimethyl-1-phenylhexane-3,4-diimine)
PubChem CID161150276
Molecular FormulaC30H45Cl3N4Pd
Molecular Weight674.50 g/mol
Exact Mass672.17
IUPAC Namecarbanide;chloropalladium(1+);dichloromethane;bis(3-N,4-N-dimethyl-1-phenylhexane-3,4-diimine)
SMILESCCC(=N\C)/C(CCc1ccccc1)=N/C.CCC(=N\C)/C(CCc1ccccc1)=N\C.ClCCl.Cl[Pd+].[CH3-]
InChIInChI=1S/2C14H20N2.CH2Cl2.CH3.ClH.Pd/c2*1-4-13(15-2)14(16-3)11-10-12-8-6-5-7-9-12;2-1-3;;;/h2*5-9H,4,10-11H2,1-3H3;1H2;1H3;1H;/q;;;-1;;+2/p-1/b15-13+,16-14+;15-13+,16-14-;;;;
InChIKeyKRBZYFSIJCBOMH-XKSYGFEDSA-M
XLogP8.90
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.50
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbanide;chloropalladium(1+);dichloromethane;bis(3-N,4-N-dimethyl-1-phenylhexane-3,4-diimine)?
The IUPAC name of carbanide;chloropalladium(1+);dichloromethane;bis(3-N,4-N-dimethyl-1-phenylhexane-3,4-diimine) (CID 161150276) is carbanide;chloropalladium(1+);dichloromethane;bis(3-N,4-N-dimethyl-1-phenylhexane-3,4-diimine).
What is the SMILES notation for carbanide;chloropalladium(1+);dichloromethane;bis(3-N,4-N-dimethyl-1-phenylhexane-3,4-diimine)?
The canonical SMILES for carbanide;chloropalladium(1+);dichloromethane;bis(3-N,4-N-dimethyl-1-phenylhexane-3,4-diimine) is CCC(=N\C)/C(CCc1ccccc1)=N/C.CCC(=N\C)/C(CCc1ccccc1)=N\C.ClCCl.Cl[Pd+].[CH3-].
What is the InChIKey of carbanide;chloropalladium(1+);dichloromethane;bis(3-N,4-N-dimethyl-1-phenylhexane-3,4-diimine)?
The InChIKey is KRBZYFSIJCBOMH-XKSYGFEDSA-M. The full InChI is InChI=1S/2C14H20N2.CH2Cl2.CH3.ClH.Pd/c2*1-4-13(15-2)14(16-3)11-10-12-8-6-5-7-9-12;2-1-3;;;/h2*5-9H,4,10-11H2,1-3H3;1H2;1H3;1H;/q;;;-1;;+2/p-1/b15-13+,16-14+;15-13+,16-14-;;;;.
What are the key properties of carbanide;chloropalladium(1+);dichloromethane;bis(3-N,4-N-dimethyl-1-phenylhexane-3,4-diimine)?
carbanide;chloropalladium(1+);dichloromethane;bis(3-N,4-N-dimethyl-1-phenylhexane-3,4-diimine) has a molecular weight of 674.50 g/mol, XLogP of 8.90, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;chloropalladium(1+);dichloromethane;bis(3-N,4-N-dimethyl-1-phenylhexane-3,4-diimine) is sourced from PubChem (CID 161150276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).