(E)-1-N,2-N-bis(4-heptylphenyl)heptacos-3-ene-1,2-diimine;nickel

C53H88N2Ni — CID 87912400

IUPAC(E)-1-N,2-N-bis(4-heptylphenyl)heptacos-3-ene-1,2-diimine;nickel
SMILESCCCCCCCCCCCCCCCCCCCCCCC/C=C/C(/C=N/c1ccc(CCCCCCC)cc1)=N/c1ccc(CCCCCCC)cc1.[Ni]
InChIInChI=1S/C53H88N2.Ni/c1-4-7-10-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-33-36-39-53(55-52-46-42-50(43-47-52)38-35-32-12-9-6-3)48-54-51-44-40-49(41-45-51)37-34-31-11-8-5-2;/h36,39-48H,4-35,37-38H2,1-3H3;/b39-36+,54-48+,55-53-;
InChIKeyGHUBZHCIMCBSQI-PHFZAFSKSA-N
MW811.99 g/mol
LogP18.34
Rot. Bonds38

About (E)-1-N,2-N-bis(4-heptylphenyl)heptacos-3-ene-1,2-diimine;nickel

(E)-1-N,2-N-bis(4-heptylphenyl)heptacos-3-ene-1,2-diimine;nickel (PubChem CID 87912400) has the molecular formula C53H88N2Ni and a molecular weight of 811.99 g/mol. Its IUPAC name is (E)-1-N,2-N-bis(4-heptylphenyl)heptacos-3-ene-1,2-diimine;nickel.

Molecular Properties

Compound Name(E)-1-N,2-N-bis(4-heptylphenyl)heptacos-3-ene-1,2-diimine;nickel
PubChem CID87912400
Molecular FormulaC53H88N2Ni
Molecular Weight811.99 g/mol
Exact Mass810.63
IUPAC Name(E)-1-N,2-N-bis(4-heptylphenyl)heptacos-3-ene-1,2-diimine;nickel
SMILESCCCCCCCCCCCCCCCCCCCCCCC/C=C/C(/C=N/c1ccc(CCCCCCC)cc1)=N/c1ccc(CCCCCCC)cc1.[Ni]
InChIInChI=1S/C53H88N2.Ni/c1-4-7-10-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-33-36-39-53(55-52-46-42-50(43-47-52)38-35-32-12-9-6-3)48-54-51-44-40-49(41-45-51)37-34-31-11-8-5-2;/h36,39-48H,4-35,37-38H2,1-3H3;/b39-36+,54-48+,55-53-;
InChIKeyGHUBZHCIMCBSQI-PHFZAFSKSA-N
XLogP18.34
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds38
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.99
LogP ≤ 518.34
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

(E)-1-N,2-N-bis(4-heptadecylphenyl)undec-3-ene-1,2-diimine;nickel
CID 87911170
1-N,2-N-bis(3,4-dipentylphenyl)tridec-3-ene-1,2-diimine
CID 87910791
1-N,2-N-bis(3,4-dimethylphenyl)hentriacont-3-ene-1,2-diimine;palladium
CID 87910595
2-N-(4-decylphenyl)-1-N-phenylpropane-1,2-diimine;nickel
CID 87875058
5-N,6-N-bis(4-docosylphenyl)hexacos-7-ene-5,6-diimine
CID 87911505
1-N,2-N-bis(4-octylphenyl)hexane-1,2-diimine
CID 87910681
N-(4-tetradecylphenyl)undec-2-enamide
CID 167433428
N-(4-octylphenyl)undec-2-enamide
CID 167433429
nickel;3-N-(4-tridecylphenyl)-2-N-[3-(2-trimethylsilylethyl)phenyl]pentacos-4-ene-2,3-diimine
CID 87912146
1-N-(3,5-dipentylphenyl)-2-N-(4-dodec-1-enylphenyl)hexane-1,2-diimine;nickel
CID 173191328
1-(4-hexylphenyl)-N-[4-[(4-hexylphenyl)methylideneamino]phenyl]methanimine
CID 71385175
5-N,6-N-bis(4-tricosylphenyl)decane-5,6-diimine
CID 87910659

Frequently Asked Questions

What is the IUPAC name of (E)-1-N,2-N-bis(4-heptylphenyl)heptacos-3-ene-1,2-diimine;nickel?
The IUPAC name of (E)-1-N,2-N-bis(4-heptylphenyl)heptacos-3-ene-1,2-diimine;nickel (CID 87912400) is (E)-1-N,2-N-bis(4-heptylphenyl)heptacos-3-ene-1,2-diimine;nickel.
What is the SMILES notation for (E)-1-N,2-N-bis(4-heptylphenyl)heptacos-3-ene-1,2-diimine;nickel?
The canonical SMILES for (E)-1-N,2-N-bis(4-heptylphenyl)heptacos-3-ene-1,2-diimine;nickel is CCCCCCCCCCCCCCCCCCCCCCC/C=C/C(/C=N/c1ccc(CCCCCCC)cc1)=N/c1ccc(CCCCCCC)cc1.[Ni].
What is the InChIKey of (E)-1-N,2-N-bis(4-heptylphenyl)heptacos-3-ene-1,2-diimine;nickel?
The InChIKey is GHUBZHCIMCBSQI-PHFZAFSKSA-N. The full InChI is InChI=1S/C53H88N2.Ni/c1-4-7-10-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-33-36-39-53(55-52-46-42-50(43-47-52)38-35-32-12-9-6-3)48-54-51-44-40-49(41-45-51)37-34-31-11-8-5-2;/h36,39-48H,4-35,37-38H2,1-3H3;/b39-36+,54-48+,55-53-;.
What are the key properties of (E)-1-N,2-N-bis(4-heptylphenyl)heptacos-3-ene-1,2-diimine;nickel?
(E)-1-N,2-N-bis(4-heptylphenyl)heptacos-3-ene-1,2-diimine;nickel has a molecular weight of 811.99 g/mol, XLogP of 18.34, 38 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-N,2-N-bis(4-heptylphenyl)heptacos-3-ene-1,2-diimine;nickel is sourced from PubChem (CID 87912400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).