1-N-(3,4-dimethylphenyl)-2-N-(3,4-dipropylphenyl)octane-1,2-diimine;nickel

C28H40N2Ni — CID 87911667

IUPAC1-N-(3,4-dimethylphenyl)-2-N-(3,4-dipropylphenyl)octane-1,2-diimine;nickel
SMILESCCCCCCC(/C=N/c1ccc(C)c(C)c1)=N\c1ccc(CCC)c(CCC)c1.[Ni]
InChIInChI=1S/C28H40N2.Ni/c1-6-9-10-11-14-28(21-29-26-17-15-22(4)23(5)19-26)30-27-18-16-24(12-7-2)25(20-27)13-8-3;/h15-21H,6-14H2,1-5H3;/b29-21+,30-28+;
InChIKeyYXIDMXSNTIUJSI-WMBDHFFPSA-N
MW463.34 g/mol
LogP8.65
Rot. Bonds12

About 1-N-(3,4-dimethylphenyl)-2-N-(3,4-dipropylphenyl)octane-1,2-diimine;nickel

1-N-(3,4-dimethylphenyl)-2-N-(3,4-dipropylphenyl)octane-1,2-diimine;nickel (PubChem CID 87911667) has the molecular formula C28H40N2Ni and a molecular weight of 463.34 g/mol. Its IUPAC name is 1-N-(3,4-dimethylphenyl)-2-N-(3,4-dipropylphenyl)octane-1,2-diimine;nickel.

Molecular Properties

Compound Name1-N-(3,4-dimethylphenyl)-2-N-(3,4-dipropylphenyl)octane-1,2-diimine;nickel
PubChem CID87911667
Molecular FormulaC28H40N2Ni
Molecular Weight463.34 g/mol
Exact Mass462.25
IUPAC Name1-N-(3,4-dimethylphenyl)-2-N-(3,4-dipropylphenyl)octane-1,2-diimine;nickel
SMILESCCCCCCC(/C=N/c1ccc(C)c(C)c1)=N\c1ccc(CCC)c(CCC)c1.[Ni]
InChIInChI=1S/C28H40N2.Ni/c1-6-9-10-11-14-28(21-29-26-17-15-22(4)23(5)19-26)30-27-18-16-24(12-7-2)25(20-27)13-8-3;/h15-21H,6-14H2,1-5H3;/b29-21+,30-28+;
InChIKeyYXIDMXSNTIUJSI-WMBDHFFPSA-N
XLogP8.65
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.34
LogP ≤ 58.65
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,2-N-bis(3,4-dibutylphenyl)heptane-1,2-diimine;nickel
CID 87875388
1-N-(3,4-dipentylphenyl)-2-N-(3,4-dipropylphenyl)hexane-1,2-diimine
CID 87875183
1-N-(3,4-dipentylphenyl)-2-N-(3-hexadecylphenyl)octane-1,2-diimine
CID 87912504
1-N,2-N-bis(3,4-diethylphenyl)heptane-1,2-diimine;nickel
CID 87875080
6-N,7-N-bis(3,4-dipropylphenyl)pentadecane-6,7-diimine;nickel
CID 87874947
1-N,2-N-bis(3,4-diethylphenyl)octane-1,2-diimine;4-butyl-5-methylnaphthalene-1,2-diol;nickel
CID 87739781
7-N,8-N-bis(3,4-dipropylphenyl)triacontane-7,8-diimine
CID 87911926
1-N,2-N-bis(3,4-dibutylphenyl)propane-1,2-diimine;nickel
CID 87912035
5-N,6-N-bis(3,4-dipropylphenyl)tetradecane-5,6-diimine
CID 21033446
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;nickel
CID 87910704
5-N,6-N-bis(3,4-dimethylphenyl)tetradecane-5,6-diimine;nickel
CID 87910762

Frequently Asked Questions

What is the IUPAC name of 1-N-(3,4-dimethylphenyl)-2-N-(3,4-dipropylphenyl)octane-1,2-diimine;nickel?
The IUPAC name of 1-N-(3,4-dimethylphenyl)-2-N-(3,4-dipropylphenyl)octane-1,2-diimine;nickel (CID 87911667) is 1-N-(3,4-dimethylphenyl)-2-N-(3,4-dipropylphenyl)octane-1,2-diimine;nickel.
What is the SMILES notation for 1-N-(3,4-dimethylphenyl)-2-N-(3,4-dipropylphenyl)octane-1,2-diimine;nickel?
The canonical SMILES for 1-N-(3,4-dimethylphenyl)-2-N-(3,4-dipropylphenyl)octane-1,2-diimine;nickel is CCCCCCC(/C=N/c1ccc(C)c(C)c1)=N\c1ccc(CCC)c(CCC)c1.[Ni].
What is the InChIKey of 1-N-(3,4-dimethylphenyl)-2-N-(3,4-dipropylphenyl)octane-1,2-diimine;nickel?
The InChIKey is YXIDMXSNTIUJSI-WMBDHFFPSA-N. The full InChI is InChI=1S/C28H40N2.Ni/c1-6-9-10-11-14-28(21-29-26-17-15-22(4)23(5)19-26)30-27-18-16-24(12-7-2)25(20-27)13-8-3;/h15-21H,6-14H2,1-5H3;/b29-21+,30-28+;.
What are the key properties of 1-N-(3,4-dimethylphenyl)-2-N-(3,4-dipropylphenyl)octane-1,2-diimine;nickel?
1-N-(3,4-dimethylphenyl)-2-N-(3,4-dipropylphenyl)octane-1,2-diimine;nickel has a molecular weight of 463.34 g/mol, XLogP of 8.65, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3,4-dimethylphenyl)-2-N-(3,4-dipropylphenyl)octane-1,2-diimine;nickel is sourced from PubChem (CID 87911667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).