5-N,6-N-bis(3,4-dimethylphenyl)tetradecane-5,6-diimine;bis(3-butyl-2-carboxy-6-hydroxyphenolate);nickel(2+)

C52H70N2NiO8 — CID 173149011

IUPAC5-N,6-N-bis(3,4-dimethylphenyl)tetradecane-5,6-diimine;bis(3-butyl-2-carboxy-6-hydroxyphenolate);nickel(2+)
SMILESCCCCCCCCC(=N\c1ccc(C)c(C)c1)/C(CCCC)=N/c1ccc(C)c(C)c1.CCCCc1ccc(O)c([O-])c1C(=O)O.CCCCc1ccc(O)c([O-])c1C(=O)O.[Ni+2]
InChIInChI=1S/C30H44N2.2C11H14O4.Ni/c1-7-9-11-12-13-14-16-30(32-28-20-18-24(4)26(6)22-28)29(15-10-8-2)31-27-19-17-23(3)25(5)21-27;2*1-2-3-4-7-5-6-8(12)10(13)9(7)11(14)15;/h17-22H,7-16H2,1-6H3;2*5-6,12-13H,2-4H2,1H3,(H,14,15);/q;;;+2/p-2/b31-29+,32-30+;;;
InChIKeyINOHDMXSCKIXRW-NFSZIFMVSA-L
MW909.83 g/mol
LogP12.72
Rot. Bonds21

About 5-N,6-N-bis(3,4-dimethylphenyl)tetradecane-5,6-diimine;bis(3-butyl-2-carboxy-6-hydroxyphenolate);nickel(2+)

5-N,6-N-bis(3,4-dimethylphenyl)tetradecane-5,6-diimine;bis(3-butyl-2-carboxy-6-hydroxyphenolate);nickel(2+) (PubChem CID 173149011) has the molecular formula C52H70N2NiO8 and a molecular weight of 909.83 g/mol. Its IUPAC name is 5-N,6-N-bis(3,4-dimethylphenyl)tetradecane-5,6-diimine;bis(3-butyl-2-carboxy-6-hydroxyphenolate);nickel(2+).

Molecular Properties

Compound Name5-N,6-N-bis(3,4-dimethylphenyl)tetradecane-5,6-diimine;bis(3-butyl-2-carboxy-6-hydroxyphenolate);nickel(2+)
PubChem CID173149011
Molecular FormulaC52H70N2NiO8
Molecular Weight909.83 g/mol
Exact Mass908.45
IUPAC Name5-N,6-N-bis(3,4-dimethylphenyl)tetradecane-5,6-diimine;bis(3-butyl-2-carboxy-6-hydroxyphenolate);nickel(2+)
SMILESCCCCCCCCC(=N\c1ccc(C)c(C)c1)/C(CCCC)=N/c1ccc(C)c(C)c1.CCCCc1ccc(O)c([O-])c1C(=O)O.CCCCc1ccc(O)c([O-])c1C(=O)O.[Ni+2]
InChIInChI=1S/C30H44N2.2C11H14O4.Ni/c1-7-9-11-12-13-14-16-30(32-28-20-18-24(4)26(6)22-28)29(15-10-8-2)31-27-19-17-23(3)25(5)21-27;2*1-2-3-4-7-5-6-8(12)10(13)9(7)11(14)15;/h17-22H,7-16H2,1-6H3;2*5-6,12-13H,2-4H2,1H3,(H,14,15);/q;;;+2/p-2/b31-29+,32-30+;;;
InChIKeyINOHDMXSCKIXRW-NFSZIFMVSA-L
XLogP12.72
TPSA185.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.83
LogP ≤ 512.72
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

5-N,6-N-bis(3,4-dipentylphenyl)dodecane-5,6-diimine;bis(2-carboxy-6-hydroxy-3-pentylphenolate);nickel(2+)
CID 173149334
5-N,6-N-bis(3,5-dipentylphenyl)dodecane-5,6-diimine;bis(2-carboxy-6-hydroxy-3-propylphenolate);nickel(2+)
CID 173149419
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-dipropylphenyl)pentadecane-5,6-diimine;bis(2-carboxy-6-hydroxy-3-methyl-4-propylphenolate);nickel(2+)
CID 173149079
bis(2-carboxy-6-hydroxy-3-methylphenolate);5-N,6-N-diphenyltetradecane-5,6-diimine;nickel(2+)
CID 173149022
bis(2-carboxy-3-ethyl-6-hydroxyphenolate);5-N,6-N-diphenyldodecane-5,6-diimine;nickel(2+)
CID 173149185
9-N,10-N-bis(3,5-dipropylphenyl)octadecane-9,10-diimine;bis(2-carboxy-6-hydroxy-3-pentylphenolate);palladium(2+)
CID 173148974
2-N,3-N-bis(3,4-dipropylphenyl)heptane-2,3-diimine;bis(3-butyl-2-carboxy-6-hydroxyphenolate);palladium(2+)
CID 173149164
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)docos-7-ene-5,6-diimine;bis(3-butyl-2-carboxy-6-hydroxy-4-pentylphenolate);palladium(2+)
CID 173149585
5-N,6-N-bis(3,4-dimethylphenyl)tetradecane-5,6-diimine;nickel
CID 87910762
5-N,6-N-bis(3,4-dimethylphenyl)hentriacontane-5,6-diimine;palladium
CID 87911336

Frequently Asked Questions

What is the IUPAC name of 5-N,6-N-bis(3,4-dimethylphenyl)tetradecane-5,6-diimine;bis(3-butyl-2-carboxy-6-hydroxyphenolate);nickel(2+)?
The IUPAC name of 5-N,6-N-bis(3,4-dimethylphenyl)tetradecane-5,6-diimine;bis(3-butyl-2-carboxy-6-hydroxyphenolate);nickel(2+) (CID 173149011) is 5-N,6-N-bis(3,4-dimethylphenyl)tetradecane-5,6-diimine;bis(3-butyl-2-carboxy-6-hydroxyphenolate);nickel(2+).
What is the SMILES notation for 5-N,6-N-bis(3,4-dimethylphenyl)tetradecane-5,6-diimine;bis(3-butyl-2-carboxy-6-hydroxyphenolate);nickel(2+)?
The canonical SMILES for 5-N,6-N-bis(3,4-dimethylphenyl)tetradecane-5,6-diimine;bis(3-butyl-2-carboxy-6-hydroxyphenolate);nickel(2+) is CCCCCCCCC(=N\c1ccc(C)c(C)c1)/C(CCCC)=N/c1ccc(C)c(C)c1.CCCCc1ccc(O)c([O-])c1C(=O)O.CCCCc1ccc(O)c([O-])c1C(=O)O.[Ni+2].
What is the InChIKey of 5-N,6-N-bis(3,4-dimethylphenyl)tetradecane-5,6-diimine;bis(3-butyl-2-carboxy-6-hydroxyphenolate);nickel(2+)?
The InChIKey is INOHDMXSCKIXRW-NFSZIFMVSA-L. The full InChI is InChI=1S/C30H44N2.2C11H14O4.Ni/c1-7-9-11-12-13-14-16-30(32-28-20-18-24(4)26(6)22-28)29(15-10-8-2)31-27-19-17-23(3)25(5)21-27;2*1-2-3-4-7-5-6-8(12)10(13)9(7)11(14)15;/h17-22H,7-16H2,1-6H3;2*5-6,12-13H,2-4H2,1H3,(H,14,15);/q;;;+2/p-2/b31-29+,32-30+;;;.
What are the key properties of 5-N,6-N-bis(3,4-dimethylphenyl)tetradecane-5,6-diimine;bis(3-butyl-2-carboxy-6-hydroxyphenolate);nickel(2+)?
5-N,6-N-bis(3,4-dimethylphenyl)tetradecane-5,6-diimine;bis(3-butyl-2-carboxy-6-hydroxyphenolate);nickel(2+) has a molecular weight of 909.83 g/mol, XLogP of 12.72, 21 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)tetradecane-5,6-diimine;bis(3-butyl-2-carboxy-6-hydroxyphenolate);nickel(2+) is sourced from PubChem (CID 173149011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).