1-N,2-N-bis(2-tridec-4-ynylphenyl)hexane-1,2-diimine;nickel

C44H64N2Ni — CID 87875299

IUPAC1-N,2-N-bis(2-tridec-4-ynylphenyl)hexane-1,2-diimine;nickel
SMILESCCCCCCCCC#CCCCc1ccccc1/N=C/C(CCCC)=N/c1ccccc1CCCC#CCCCCCCCC.[Ni]
InChIInChI=1S/C44H64N2.Ni/c1-4-7-10-12-14-16-18-20-22-24-26-32-40-34-28-30-37-43(40)45-39-42(36-9-6-3)46-44-38-31-29-35-41(44)33-27-25-23-21-19-17-15-13-11-8-5-2;/h28-31,34-35,37-39H,4-19,24-27,32-33,36H2,1-3H3;/b45-39+,46-42+;
InChIKeyPLEQGDUEVRALBF-JBZLTOJGSA-N
MW679.70 g/mol
LogP13.50
Rot. Bonds24

About 1-N,2-N-bis(2-tridec-4-ynylphenyl)hexane-1,2-diimine;nickel

1-N,2-N-bis(2-tridec-4-ynylphenyl)hexane-1,2-diimine;nickel (PubChem CID 87875299) has the molecular formula C44H64N2Ni and a molecular weight of 679.70 g/mol. Its IUPAC name is 1-N,2-N-bis(2-tridec-4-ynylphenyl)hexane-1,2-diimine;nickel.

Molecular Properties

Compound Name1-N,2-N-bis(2-tridec-4-ynylphenyl)hexane-1,2-diimine;nickel
PubChem CID87875299
Molecular FormulaC44H64N2Ni
Molecular Weight679.70 g/mol
Exact Mass678.44
IUPAC Name1-N,2-N-bis(2-tridec-4-ynylphenyl)hexane-1,2-diimine;nickel
SMILESCCCCCCCCC#CCCCc1ccccc1/N=C/C(CCCC)=N/c1ccccc1CCCC#CCCCCCCCC.[Ni]
InChIInChI=1S/C44H64N2.Ni/c1-4-7-10-12-14-16-18-20-22-24-26-32-40-34-28-30-37-43(40)45-39-42(36-9-6-3)46-44-38-31-29-35-41(44)33-27-25-23-21-19-17-15-13-11-8-5-2;/h28-31,34-35,37-39H,4-19,24-27,32-33,36H2,1-3H3;/b45-39+,46-42+;
InChIKeyPLEQGDUEVRALBF-JBZLTOJGSA-N
XLogP13.50
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.70
LogP ≤ 513.50
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-N,2-N-bis(2-tetracos-4-ynylphenyl)hexane-1,2-diimine;palladium
CID 87912203
1-N,2-N-bis(2-hept-4-ynylphenyl)hexane-1,2-diimine
CID 87912018
1-N,2-N-bis[2-[(E)-dodec-4-enyl]phenyl]hexane-1,2-diimine;nickel
CID 87911160
1-N-(3,4-diethylphenyl)-2-N-(2-tetradec-3-ynylphenyl)hexane-1,2-diimine
CID 91101364
5-N,6-N-bis(2-octadec-4-ynylphenyl)dodecane-5,6-diimine;nickel
CID 87876009
5-N,6-N-bis(2-octacos-4-ynylphenyl)undecane-5,6-diimine;nickel
CID 87876705
1-N,2-N-bis[2-[(E)-tricos-3-enyl]phenyl]hexane-1,2-diimine
CID 87874635
5-N,6-N-bis(2-octacos-4-ynylphenyl)undecane-5,6-diimine
CID 87876706
1-N,2-N-bis(2-heptacos-3-enylphenyl)heptane-1,2-diimine
CID 87911177
1-N,2-N-bis(2-tetradec-3-enylphenyl)decane-1,2-diimine
CID 87910782
5-N,6-N-bis(2-heptacos-4-ynylphenyl)pentadec-7-yne-5,6-diimine;nickel
CID 87912070
1-N,2-N-bis(2-hex-3-enylphenyl)hexane-1,2-diimine
CID 173191350

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis(2-tridec-4-ynylphenyl)hexane-1,2-diimine;nickel?
The IUPAC name of 1-N,2-N-bis(2-tridec-4-ynylphenyl)hexane-1,2-diimine;nickel (CID 87875299) is 1-N,2-N-bis(2-tridec-4-ynylphenyl)hexane-1,2-diimine;nickel.
What is the SMILES notation for 1-N,2-N-bis(2-tridec-4-ynylphenyl)hexane-1,2-diimine;nickel?
The canonical SMILES for 1-N,2-N-bis(2-tridec-4-ynylphenyl)hexane-1,2-diimine;nickel is CCCCCCCCC#CCCCc1ccccc1/N=C/C(CCCC)=N/c1ccccc1CCCC#CCCCCCCCC.[Ni].
What is the InChIKey of 1-N,2-N-bis(2-tridec-4-ynylphenyl)hexane-1,2-diimine;nickel?
The InChIKey is PLEQGDUEVRALBF-JBZLTOJGSA-N. The full InChI is InChI=1S/C44H64N2.Ni/c1-4-7-10-12-14-16-18-20-22-24-26-32-40-34-28-30-37-43(40)45-39-42(36-9-6-3)46-44-38-31-29-35-41(44)33-27-25-23-21-19-17-15-13-11-8-5-2;/h28-31,34-35,37-39H,4-19,24-27,32-33,36H2,1-3H3;/b45-39+,46-42+;.
What are the key properties of 1-N,2-N-bis(2-tridec-4-ynylphenyl)hexane-1,2-diimine;nickel?
1-N,2-N-bis(2-tridec-4-ynylphenyl)hexane-1,2-diimine;nickel has a molecular weight of 679.70 g/mol, XLogP of 13.50, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-bis(2-tridec-4-ynylphenyl)hexane-1,2-diimine;nickel is sourced from PubChem (CID 87875299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).