1-N,2-N-bis(3-pentadec-1-enylphenyl)hexane-1,2-diimine;3-ethylbenzene-1,2-diolate;nickel(2+)

C56H84N2NiO2 — CID 157432785

IUPAC1-N,2-N-bis(3-pentadec-1-enylphenyl)hexane-1,2-diimine;3-ethylbenzene-1,2-diolate;nickel(2+)
SMILESCCCCCCCCCCCCCC=Cc1cccc(/N=C/C(CCCC)=N/c2cccc(C=CCCCCCCCCCCCCC)c2)c1.CCc1cccc([O-])c1[O-].[Ni+2]
InChIInChI=1S/C48H76N2.C8H10O2.Ni/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-34-44-36-32-39-46(41-44)49-43-48(38-9-6-3)50-47-40-33-37-45(42-47)35-31-29-27-25-23-21-19-17-15-13-11-8-5-2;1-2-6-4-3-5-7(9)8(6)10;/h30-37,39-43H,4-29,38H2,1-3H3;3-5,9-10H,2H2,1H3;/q;;+2/p-2/b34-30?,35-31?,49-43+,50-48+;;
InChIKeyBQSXXKCVYVZVSZ-VMVWTFHDSA-L
MW875.99 g/mol
LogP17.17
Rot. Bonds33

About 1-N,2-N-bis(3-pentadec-1-enylphenyl)hexane-1,2-diimine;3-ethylbenzene-1,2-diolate;nickel(2+)

1-N,2-N-bis(3-pentadec-1-enylphenyl)hexane-1,2-diimine;3-ethylbenzene-1,2-diolate;nickel(2+) (PubChem CID 157432785) has the molecular formula C56H84N2NiO2 and a molecular weight of 875.99 g/mol. Its IUPAC name is 1-N,2-N-bis(3-pentadec-1-enylphenyl)hexane-1,2-diimine;3-ethylbenzene-1,2-diolate;nickel(2+).

Molecular Properties

Compound Name1-N,2-N-bis(3-pentadec-1-enylphenyl)hexane-1,2-diimine;3-ethylbenzene-1,2-diolate;nickel(2+)
PubChem CID157432785
Molecular FormulaC56H84N2NiO2
Molecular Weight875.99 g/mol
Exact Mass874.59
IUPAC Name1-N,2-N-bis(3-pentadec-1-enylphenyl)hexane-1,2-diimine;3-ethylbenzene-1,2-diolate;nickel(2+)
SMILESCCCCCCCCCCCCCC=Cc1cccc(/N=C/C(CCCC)=N/c2cccc(C=CCCCCCCCCCCCCC)c2)c1.CCc1cccc([O-])c1[O-].[Ni+2]
InChIInChI=1S/C48H76N2.C8H10O2.Ni/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-34-44-36-32-39-46(41-44)49-43-48(38-9-6-3)50-47-40-33-37-45(42-47)35-31-29-27-25-23-21-19-17-15-13-11-8-5-2;1-2-6-4-3-5-7(9)8(6)10;/h30-37,39-43H,4-29,38H2,1-3H3;3-5,9-10H,2H2,1H3;/q;;+2/p-2/b34-30?,35-31?,49-43+,50-48+;;
InChIKeyBQSXXKCVYVZVSZ-VMVWTFHDSA-L
XLogP17.17
TPSA70.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.99
LogP ≤ 517.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-N,2-N-bis(3-tetradec-1-enylphenyl)hexane-1,2-diimine;palladium
CID 173191341
1-N,2-N-bis(3-icos-1-enylphenyl)hexane-1,2-diimine;palladium
CID 173191286
3-butylbenzene-1,2-diolate;nickel(2+);4-N-(3-pentadec-1-enylphenyl)-3-N-phenyloctane-3,4-diimine
CID 158297555
1-N,2-N-bis(4-henicos-1-enylphenyl)heptane-1,2-diimine;nickel
CID 173191390
1-N-(3,5-dibutylphenyl)-2-N-(4-docos-1-enylphenyl)hexane-1,2-diimine;nickel
CID 173191313
1-N-(3,5-dipentylphenyl)-2-N-(4-dodec-1-enylphenyl)hexane-1,2-diimine;nickel
CID 173191328
1-N,2-N-diphenylhexane-1,2-diimine;nickel(2+);5-pentyl-3-propylbenzene-1,2-diolate
CID 159332092
1-N,2-N-bis(3,4-diethylphenyl)heptane-1,2-diimine;nickel
CID 87875080
4,5-dimethylbenzene-1,2-diolate;1-N,2-N-diphenylhexane-1,2-diimine;nickel(2+)
CID 158240323
1-N,2-N-bis[2-[(E)-tricos-3-enyl]phenyl]hexane-1,2-diimine
CID 87874635
1-N,2-N-bis[2-[(E)-dodec-4-enyl]phenyl]hexane-1,2-diimine;nickel
CID 87911160
1-N-(3,4-dipentylphenyl)-2-N-(3,4-dipropylphenyl)hexane-1,2-diimine
CID 87875183

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis(3-pentadec-1-enylphenyl)hexane-1,2-diimine;3-ethylbenzene-1,2-diolate;nickel(2+)?
The IUPAC name of 1-N,2-N-bis(3-pentadec-1-enylphenyl)hexane-1,2-diimine;3-ethylbenzene-1,2-diolate;nickel(2+) (CID 157432785) is 1-N,2-N-bis(3-pentadec-1-enylphenyl)hexane-1,2-diimine;3-ethylbenzene-1,2-diolate;nickel(2+).
What is the SMILES notation for 1-N,2-N-bis(3-pentadec-1-enylphenyl)hexane-1,2-diimine;3-ethylbenzene-1,2-diolate;nickel(2+)?
The canonical SMILES for 1-N,2-N-bis(3-pentadec-1-enylphenyl)hexane-1,2-diimine;3-ethylbenzene-1,2-diolate;nickel(2+) is CCCCCCCCCCCCCC=Cc1cccc(/N=C/C(CCCC)=N/c2cccc(C=CCCCCCCCCCCCCC)c2)c1.CCc1cccc([O-])c1[O-].[Ni+2].
What is the InChIKey of 1-N,2-N-bis(3-pentadec-1-enylphenyl)hexane-1,2-diimine;3-ethylbenzene-1,2-diolate;nickel(2+)?
The InChIKey is BQSXXKCVYVZVSZ-VMVWTFHDSA-L. The full InChI is InChI=1S/C48H76N2.C8H10O2.Ni/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-34-44-36-32-39-46(41-44)49-43-48(38-9-6-3)50-47-40-33-37-45(42-47)35-31-29-27-25-23-21-19-17-15-13-11-8-5-2;1-2-6-4-3-5-7(9)8(6)10;/h30-37,39-43H,4-29,38H2,1-3H3;3-5,9-10H,2H2,1H3;/q;;+2/p-2/b34-30?,35-31?,49-43+,50-48+;;.
What are the key properties of 1-N,2-N-bis(3-pentadec-1-enylphenyl)hexane-1,2-diimine;3-ethylbenzene-1,2-diolate;nickel(2+)?
1-N,2-N-bis(3-pentadec-1-enylphenyl)hexane-1,2-diimine;3-ethylbenzene-1,2-diolate;nickel(2+) has a molecular weight of 875.99 g/mol, XLogP of 17.17, 33 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-bis(3-pentadec-1-enylphenyl)hexane-1,2-diimine;3-ethylbenzene-1,2-diolate;nickel(2+) is sourced from PubChem (CID 157432785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).