5-N,6-N-bis(3,4-dipentylphenyl)dodecane-5,6-diimine;bis(2-carboxy-6-hydroxy-3-pentylphenolate);nickel(2+)

C68H102N2NiO8 — CID 173149334

IUPAC5-N,6-N-bis(3,4-dipentylphenyl)dodecane-5,6-diimine;bis(2-carboxy-6-hydroxy-3-pentylphenolate);nickel(2+)
SMILESCCCCCCC(=N\c1ccc(CCCCC)c(CCCCC)c1)/C(CCCC)=N/c1ccc(CCCCC)c(CCCCC)c1.CCCCCc1ccc(O)c([O-])c1C(=O)O.CCCCCc1ccc(O)c([O-])c1C(=O)O.[Ni+2]
InChIInChI=1S/C44H72N2.2C12H16O4.Ni/c1-7-13-19-24-30-44(46-42-34-32-38(26-21-15-9-3)40(36-42)28-23-17-11-5)43(29-18-12-6)45-41-33-31-37(25-20-14-8-2)39(35-41)27-22-16-10-4;2*1-2-3-4-5-8-6-7-9(13)11(14)10(8)12(15)16;/h31-36H,7-30H2,1-6H3;2*6-7,13-14H,2-5H2,1H3,(H,15,16);/q;;;+2/p-2/b45-43+,46-44+;;;
InChIKeyCBUBVZZQJDRPLY-PRJGFXSFSA-L
MW1134.26 g/mol
LogP18.41
Rot. Bonds37

About 5-N,6-N-bis(3,4-dipentylphenyl)dodecane-5,6-diimine;bis(2-carboxy-6-hydroxy-3-pentylphenolate);nickel(2+)

5-N,6-N-bis(3,4-dipentylphenyl)dodecane-5,6-diimine;bis(2-carboxy-6-hydroxy-3-pentylphenolate);nickel(2+) (PubChem CID 173149334) has the molecular formula C68H102N2NiO8 and a molecular weight of 1134.26 g/mol. Its IUPAC name is 5-N,6-N-bis(3,4-dipentylphenyl)dodecane-5,6-diimine;bis(2-carboxy-6-hydroxy-3-pentylphenolate);nickel(2+).

Molecular Properties

Compound Name5-N,6-N-bis(3,4-dipentylphenyl)dodecane-5,6-diimine;bis(2-carboxy-6-hydroxy-3-pentylphenolate);nickel(2+)
PubChem CID173149334
Molecular FormulaC68H102N2NiO8
Molecular Weight1134.26 g/mol
Exact Mass1132.70
IUPAC Name5-N,6-N-bis(3,4-dipentylphenyl)dodecane-5,6-diimine;bis(2-carboxy-6-hydroxy-3-pentylphenolate);nickel(2+)
SMILESCCCCCCC(=N\c1ccc(CCCCC)c(CCCCC)c1)/C(CCCC)=N/c1ccc(CCCCC)c(CCCCC)c1.CCCCCc1ccc(O)c([O-])c1C(=O)O.CCCCCc1ccc(O)c([O-])c1C(=O)O.[Ni+2]
InChIInChI=1S/C44H72N2.2C12H16O4.Ni/c1-7-13-19-24-30-44(46-42-34-32-38(26-21-15-9-3)40(36-42)28-23-17-11-5)43(29-18-12-6)45-41-33-31-37(25-20-14-8-2)39(35-41)27-22-16-10-4;2*1-2-3-4-5-8-6-7-9(13)11(14)10(8)12(15)16;/h31-36H,7-30H2,1-6H3;2*6-7,13-14H,2-5H2,1H3,(H,15,16);/q;;;+2/p-2/b45-43+,46-44+;;;
InChIKeyCBUBVZZQJDRPLY-PRJGFXSFSA-L
XLogP18.41
TPSA185.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds37
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001134.26
LogP ≤ 518.41
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-dimethylphenyl)tetradecane-5,6-diimine;bis(3-butyl-2-carboxy-6-hydroxyphenolate);nickel(2+)
CID 173149011
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
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
bis(2-carboxy-3-ethyl-6-hydroxyphenolate);5-N,6-N-diphenyldodecane-5,6-diimine;nickel(2+)
CID 173149185
5-N,6-N-bis(3,4-dipentylphenyl)dodec-7-yne-5,6-diimine;bis(2-carboxy-6-hydroxy-3-propylphenolate);palladium(2+)
CID 173149104
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-dipentylphenyl)dodecane-5,6-diimine;nickel
CID 87875187
5-N,6-N-bis(3,4-dibutylphenyl)hexadecane-5,6-diimine
CID 21033211
5-N,6-N-bis(3,4-dibutylphenyl)dodecane-5,6-diimine
CID 21033195

Frequently Asked Questions

What is the IUPAC name of 5-N,6-N-bis(3,4-dipentylphenyl)dodecane-5,6-diimine;bis(2-carboxy-6-hydroxy-3-pentylphenolate);nickel(2+)?
The IUPAC name of 5-N,6-N-bis(3,4-dipentylphenyl)dodecane-5,6-diimine;bis(2-carboxy-6-hydroxy-3-pentylphenolate);nickel(2+) (CID 173149334) is 5-N,6-N-bis(3,4-dipentylphenyl)dodecane-5,6-diimine;bis(2-carboxy-6-hydroxy-3-pentylphenolate);nickel(2+).
What is the SMILES notation for 5-N,6-N-bis(3,4-dipentylphenyl)dodecane-5,6-diimine;bis(2-carboxy-6-hydroxy-3-pentylphenolate);nickel(2+)?
The canonical SMILES for 5-N,6-N-bis(3,4-dipentylphenyl)dodecane-5,6-diimine;bis(2-carboxy-6-hydroxy-3-pentylphenolate);nickel(2+) is CCCCCCC(=N\c1ccc(CCCCC)c(CCCCC)c1)/C(CCCC)=N/c1ccc(CCCCC)c(CCCCC)c1.CCCCCc1ccc(O)c([O-])c1C(=O)O.CCCCCc1ccc(O)c([O-])c1C(=O)O.[Ni+2].
What is the InChIKey of 5-N,6-N-bis(3,4-dipentylphenyl)dodecane-5,6-diimine;bis(2-carboxy-6-hydroxy-3-pentylphenolate);nickel(2+)?
The InChIKey is CBUBVZZQJDRPLY-PRJGFXSFSA-L. The full InChI is InChI=1S/C44H72N2.2C12H16O4.Ni/c1-7-13-19-24-30-44(46-42-34-32-38(26-21-15-9-3)40(36-42)28-23-17-11-5)43(29-18-12-6)45-41-33-31-37(25-20-14-8-2)39(35-41)27-22-16-10-4;2*1-2-3-4-5-8-6-7-9(13)11(14)10(8)12(15)16;/h31-36H,7-30H2,1-6H3;2*6-7,13-14H,2-5H2,1H3,(H,15,16);/q;;;+2/p-2/b45-43+,46-44+;;;.
What are the key properties of 5-N,6-N-bis(3,4-dipentylphenyl)dodecane-5,6-diimine;bis(2-carboxy-6-hydroxy-3-pentylphenolate);nickel(2+)?
5-N,6-N-bis(3,4-dipentylphenyl)dodecane-5,6-diimine;bis(2-carboxy-6-hydroxy-3-pentylphenolate);nickel(2+) has a molecular weight of 1134.26 g/mol, XLogP of 18.41, 37 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-dipentylphenyl)dodecane-5,6-diimine;bis(2-carboxy-6-hydroxy-3-pentylphenolate);nickel(2+) is sourced from PubChem (CID 173149334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).