5-N,6-N-bis(3,4-dimethylphenyl)docos-7-ene-5,6-diimine;bis(3-butyl-2-carboxy-6-hydroxy-4-pentylphenolate);palladium(2+)

C70H104N2O8Pd — CID 173149585

IUPAC5-N,6-N-bis(3,4-dimethylphenyl)docos-7-ene-5,6-diimine;bis(3-butyl-2-carboxy-6-hydroxy-4-pentylphenolate);palladium(2+)
SMILESCCCCCCCCCCCCCCC=CC(=N\c1ccc(C)c(C)c1)/C(CCCC)=N/c1ccc(C)c(C)c1.CCCCCc1cc(O)c([O-])c(C(=O)O)c1CCCC.CCCCCc1cc(O)c([O-])c(C(=O)O)c1CCCC.[Pd+2]
InChIInChI=1S/C38H58N2.2C16H24O4.Pd/c1-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-38(40-36-28-26-32(4)34(6)30-36)37(23-10-8-2)39-35-27-25-31(3)33(5)29-35;2*1-3-5-7-8-11-10-13(17)15(18)14(16(19)20)12(11)9-6-4-2;/h22,24-30H,7-21,23H2,1-6H3;2*10,17-18H,3-9H2,1-2H3,(H,19,20);/q;;;+2/p-2/b24-22?,39-37+,40-38+;;;
InChIKeyKRHDBOCRKXWAKS-WLOULSLKSA-L
MW1208.03 g/mol
LogP19.08
Rot. Bonds36

About 5-N,6-N-bis(3,4-dimethylphenyl)docos-7-ene-5,6-diimine;bis(3-butyl-2-carboxy-6-hydroxy-4-pentylphenolate);palladium(2+)

5-N,6-N-bis(3,4-dimethylphenyl)docos-7-ene-5,6-diimine;bis(3-butyl-2-carboxy-6-hydroxy-4-pentylphenolate);palladium(2+) (PubChem CID 173149585) has the molecular formula C70H104N2O8Pd and a molecular weight of 1208.03 g/mol. Its IUPAC name is 5-N,6-N-bis(3,4-dimethylphenyl)docos-7-ene-5,6-diimine;bis(3-butyl-2-carboxy-6-hydroxy-4-pentylphenolate);palladium(2+).

Molecular Properties

Compound Name5-N,6-N-bis(3,4-dimethylphenyl)docos-7-ene-5,6-diimine;bis(3-butyl-2-carboxy-6-hydroxy-4-pentylphenolate);palladium(2+)
PubChem CID173149585
Molecular FormulaC70H104N2O8Pd
Molecular Weight1208.03 g/mol
Exact Mass1206.68
IUPAC Name5-N,6-N-bis(3,4-dimethylphenyl)docos-7-ene-5,6-diimine;bis(3-butyl-2-carboxy-6-hydroxy-4-pentylphenolate);palladium(2+)
SMILESCCCCCCCCCCCCCCC=CC(=N\c1ccc(C)c(C)c1)/C(CCCC)=N/c1ccc(C)c(C)c1.CCCCCc1cc(O)c([O-])c(C(=O)O)c1CCCC.CCCCCc1cc(O)c([O-])c(C(=O)O)c1CCCC.[Pd+2]
InChIInChI=1S/C38H58N2.2C16H24O4.Pd/c1-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-38(40-36-28-26-32(4)34(6)30-36)37(23-10-8-2)39-35-27-25-31(3)33(5)29-35;2*1-3-5-7-8-11-10-13(17)15(18)14(16(19)20)12(11)9-6-4-2;/h22,24-30H,7-21,23H2,1-6H3;2*10,17-18H,3-9H2,1-2H3,(H,19,20);/q;;;+2/p-2/b24-22?,39-37+,40-38+;;;
InChIKeyKRHDBOCRKXWAKS-WLOULSLKSA-L
XLogP19.08
TPSA185.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds36
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001208.03
LogP ≤ 519.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(E)-5-N,6-N-bis(3,4-dimethylphenyl)docos-7-ene-5,6-diimine
CID 87912051
(E)-5-N,6-N-bis(3,4-dimethylphenyl)docos-7-ene-5,6-diimine;palladium
CID 87912050
7-N,8-N-bis(3,4-dipropylphenyl)hexadecane-7,8-diimine;bis(3-butyl-2-carboxy-6-hydroxy-4-pentylphenolate);nickel(2+)
CID 173149259
5-N,6-N-bis(3,4-diethylphenyl)decane-5,6-diimine;bis(2-carboxy-4-ethyl-6-hydroxy-3-pentylphenolate);nickel(2+)
CID 173149064
5-N,6-N-bis(3,4-dimethylphenyl)tetradecane-5,6-diimine;bis(3-butyl-2-carboxy-6-hydroxyphenolate);nickel(2+)
CID 173149011
7-N,8-N-bis(3,5-dipentylphenyl)hexadecane-7,8-diimine;bis(4-butyl-2-carboxy-6-hydroxy-3-pentylphenolate);nickel(2+)
CID 173149076
5-N,6-N-bis(3,5-dipropylphenyl)decane-5,6-diimine;bis(4-butyl-2-carboxy-6-hydroxy-3-pentylphenolate);nickel(2+)
CID 173149226
bis(3-butyl-2-carboxy-6-hydroxy-4-propylphenolate);5-N,6-N-diphenyldecane-5,6-diimine;nickel(2+)
CID 173149429
9-N,10-N-bis(3,4-dipentylphenyl)nonacos-11-ene-9,10-diimine
CID 87911547
(E)-9-N,10-N-bis(3,4-dipentylphenyl)nonacos-11-ene-9,10-diimine
CID 87911544
5-N-(3,4-dibutylphenyl)-6-N-(3,5-dipentylphenyl)pentadec-7-ene-5,6-diimine;nickel
CID 87910696
2-N,3-N-bis(3,5-dipropylphenyl)heptane-2,3-diimine;bis(2-carboxy-6-hydroxy-4-pentyl-3-propylphenolate);palladium(2+)
CID 173148872

Frequently Asked Questions

What is the IUPAC name of 5-N,6-N-bis(3,4-dimethylphenyl)docos-7-ene-5,6-diimine;bis(3-butyl-2-carboxy-6-hydroxy-4-pentylphenolate);palladium(2+)?
The IUPAC name of 5-N,6-N-bis(3,4-dimethylphenyl)docos-7-ene-5,6-diimine;bis(3-butyl-2-carboxy-6-hydroxy-4-pentylphenolate);palladium(2+) (CID 173149585) is 5-N,6-N-bis(3,4-dimethylphenyl)docos-7-ene-5,6-diimine;bis(3-butyl-2-carboxy-6-hydroxy-4-pentylphenolate);palladium(2+).
What is the SMILES notation for 5-N,6-N-bis(3,4-dimethylphenyl)docos-7-ene-5,6-diimine;bis(3-butyl-2-carboxy-6-hydroxy-4-pentylphenolate);palladium(2+)?
The canonical SMILES for 5-N,6-N-bis(3,4-dimethylphenyl)docos-7-ene-5,6-diimine;bis(3-butyl-2-carboxy-6-hydroxy-4-pentylphenolate);palladium(2+) is CCCCCCCCCCCCCCC=CC(=N\c1ccc(C)c(C)c1)/C(CCCC)=N/c1ccc(C)c(C)c1.CCCCCc1cc(O)c([O-])c(C(=O)O)c1CCCC.CCCCCc1cc(O)c([O-])c(C(=O)O)c1CCCC.[Pd+2].
What is the InChIKey of 5-N,6-N-bis(3,4-dimethylphenyl)docos-7-ene-5,6-diimine;bis(3-butyl-2-carboxy-6-hydroxy-4-pentylphenolate);palladium(2+)?
The InChIKey is KRHDBOCRKXWAKS-WLOULSLKSA-L. The full InChI is InChI=1S/C38H58N2.2C16H24O4.Pd/c1-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-38(40-36-28-26-32(4)34(6)30-36)37(23-10-8-2)39-35-27-25-31(3)33(5)29-35;2*1-3-5-7-8-11-10-13(17)15(18)14(16(19)20)12(11)9-6-4-2;/h22,24-30H,7-21,23H2,1-6H3;2*10,17-18H,3-9H2,1-2H3,(H,19,20);/q;;;+2/p-2/b24-22?,39-37+,40-38+;;;.
What are the key properties of 5-N,6-N-bis(3,4-dimethylphenyl)docos-7-ene-5,6-diimine;bis(3-butyl-2-carboxy-6-hydroxy-4-pentylphenolate);palladium(2+)?
5-N,6-N-bis(3,4-dimethylphenyl)docos-7-ene-5,6-diimine;bis(3-butyl-2-carboxy-6-hydroxy-4-pentylphenolate);palladium(2+) has a molecular weight of 1208.03 g/mol, XLogP of 19.08, 36 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,6-N-bis(3,4-dimethylphenyl)docos-7-ene-5,6-diimine;bis(3-butyl-2-carboxy-6-hydroxy-4-pentylphenolate);palladium(2+) is sourced from PubChem (CID 173149585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).