1-N-(3,5-dibutylphenyl)-2-N-(4-docos-1-enylphenyl)hexane-1,2-diimine;nickel

C48H78N2Ni — CID 173191313

IUPAC1-N-(3,5-dibutylphenyl)-2-N-(4-docos-1-enylphenyl)hexane-1,2-diimine;nickel
SMILESCCCCCCCCCCCCCCCCCCCCC=Cc1ccc(/N=C(/C=N/c2cc(CCCC)cc(CCCC)c2)CCCC)cc1.[Ni]
InChIInChI=1S/C48H78N2.Ni/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-33-43-35-37-46(38-36-43)50-47(34-12-8-4)42-49-48-40-44(31-10-6-2)39-45(41-48)32-11-7-3;/h30,33,35-42H,5-29,31-32,34H2,1-4H3;/b33-30?,49-42+,50-47+;
InChIKeyHOLXJAZJSJISED-NGVSSSEASA-N
MW741.86 g/mol
LogP16.48
Rot. Bonds32

About 1-N-(3,5-dibutylphenyl)-2-N-(4-docos-1-enylphenyl)hexane-1,2-diimine;nickel

1-N-(3,5-dibutylphenyl)-2-N-(4-docos-1-enylphenyl)hexane-1,2-diimine;nickel (PubChem CID 173191313) has the molecular formula C48H78N2Ni and a molecular weight of 741.86 g/mol. Its IUPAC name is 1-N-(3,5-dibutylphenyl)-2-N-(4-docos-1-enylphenyl)hexane-1,2-diimine;nickel.

Molecular Properties

Compound Name1-N-(3,5-dibutylphenyl)-2-N-(4-docos-1-enylphenyl)hexane-1,2-diimine;nickel
PubChem CID173191313
Molecular FormulaC48H78N2Ni
Molecular Weight741.86 g/mol
Exact Mass740.55
IUPAC Name1-N-(3,5-dibutylphenyl)-2-N-(4-docos-1-enylphenyl)hexane-1,2-diimine;nickel
SMILESCCCCCCCCCCCCCCCCCCCCC=Cc1ccc(/N=C(/C=N/c2cc(CCCC)cc(CCCC)c2)CCCC)cc1.[Ni]
InChIInChI=1S/C48H78N2.Ni/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-33-43-35-37-46(38-36-43)50-47(34-12-8-4)42-49-48-40-44(31-10-6-2)39-45(41-48)32-11-7-3;/h30,33,35-42H,5-29,31-32,34H2,1-4H3;/b33-30?,49-42+,50-47+;
InChIKeyHOLXJAZJSJISED-NGVSSSEASA-N
XLogP16.48
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.86
LogP ≤ 516.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(3,5-dipentylphenyl)-2-N-(4-dodec-1-enylphenyl)hexane-1,2-diimine;nickel
CID 173191328
1-N,2-N-bis(4-henicos-1-enylphenyl)heptane-1,2-diimine;nickel
CID 173191390
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
1-N-(3,5-diethylphenyl)-2-N-phenylhexane-1,2-diimine;nickel
CID 87875435
1-N,2-N-bis(4-octylphenyl)hexane-1,2-diimine
CID 87910681
1-N,2-N-bis(3,5-dipropylphenyl)pentadecane-1,2-diimine
CID 87910663
1-N-[4-[(E)-but-1-enyl]phenyl]-2-N-phenylhexane-1,2-diimine;nickel
CID 87911957
1-N-(3,5-diethylphenyl)-2-N-phenylhexane-1,2-diimine
CID 87875436
1-N,2-N-bis(4-prop-1-enylphenyl)heptane-1,2-diimine
CID 87912107
1-N,2-N-bis(4-pentacos-1-enylphenyl)triacont-3-yne-1,2-diimine;nickel
CID 173191439
1-N,2-N-bis(3,4-dibutylphenyl)heptane-1,2-diimine;nickel
CID 87875388

Frequently Asked Questions

What is the IUPAC name of 1-N-(3,5-dibutylphenyl)-2-N-(4-docos-1-enylphenyl)hexane-1,2-diimine;nickel?
The IUPAC name of 1-N-(3,5-dibutylphenyl)-2-N-(4-docos-1-enylphenyl)hexane-1,2-diimine;nickel (CID 173191313) is 1-N-(3,5-dibutylphenyl)-2-N-(4-docos-1-enylphenyl)hexane-1,2-diimine;nickel.
What is the SMILES notation for 1-N-(3,5-dibutylphenyl)-2-N-(4-docos-1-enylphenyl)hexane-1,2-diimine;nickel?
The canonical SMILES for 1-N-(3,5-dibutylphenyl)-2-N-(4-docos-1-enylphenyl)hexane-1,2-diimine;nickel is CCCCCCCCCCCCCCCCCCCCC=Cc1ccc(/N=C(/C=N/c2cc(CCCC)cc(CCCC)c2)CCCC)cc1.[Ni].
What is the InChIKey of 1-N-(3,5-dibutylphenyl)-2-N-(4-docos-1-enylphenyl)hexane-1,2-diimine;nickel?
The InChIKey is HOLXJAZJSJISED-NGVSSSEASA-N. The full InChI is InChI=1S/C48H78N2.Ni/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-33-43-35-37-46(38-36-43)50-47(34-12-8-4)42-49-48-40-44(31-10-6-2)39-45(41-48)32-11-7-3;/h30,33,35-42H,5-29,31-32,34H2,1-4H3;/b33-30?,49-42+,50-47+;.
What are the key properties of 1-N-(3,5-dibutylphenyl)-2-N-(4-docos-1-enylphenyl)hexane-1,2-diimine;nickel?
1-N-(3,5-dibutylphenyl)-2-N-(4-docos-1-enylphenyl)hexane-1,2-diimine;nickel has a molecular weight of 741.86 g/mol, XLogP of 16.48, 32 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3,5-dibutylphenyl)-2-N-(4-docos-1-enylphenyl)hexane-1,2-diimine;nickel is sourced from PubChem (CID 173191313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).