1-N,2-N-bis[2-[(E)-dodec-4-enyl]phenyl]hexane-1,2-diimine;nickel

C42H64N2Ni — CID 87911160

IUPAC1-N,2-N-bis[2-[(E)-dodec-4-enyl]phenyl]hexane-1,2-diimine;nickel
SMILESCCCCCCC/C=C/CCCc1ccccc1/N=C/C(CCCC)=N/c1ccccc1CCC/C=C/CCCCCCC.[Ni]
InChIInChI=1S/C42H64N2.Ni/c1-4-7-10-12-14-16-18-20-22-24-30-38-32-26-28-35-41(38)43-37-40(34-9-6-3)44-42-36-29-27-33-39(42)31-25-23-21-19-17-15-13-11-8-5-2;/h18-21,26-29,32-33,35-37H,4-17,22-25,30-31,34H2,1-3H3;/b20-18+,21-19+,43-37+,44-40+;
InChIKeyRNYVXKIXVQRPFX-ITMQDNAJSA-N
MW655.68 g/mol
LogP13.83
Rot. Bonds26

About 1-N,2-N-bis[2-[(E)-dodec-4-enyl]phenyl]hexane-1,2-diimine;nickel

1-N,2-N-bis[2-[(E)-dodec-4-enyl]phenyl]hexane-1,2-diimine;nickel (PubChem CID 87911160) has the molecular formula C42H64N2Ni and a molecular weight of 655.68 g/mol. Its IUPAC name is 1-N,2-N-bis[2-[(E)-dodec-4-enyl]phenyl]hexane-1,2-diimine;nickel.

Molecular Properties

Compound Name1-N,2-N-bis[2-[(E)-dodec-4-enyl]phenyl]hexane-1,2-diimine;nickel
PubChem CID87911160
Molecular FormulaC42H64N2Ni
Molecular Weight655.68 g/mol
Exact Mass654.44
IUPAC Name1-N,2-N-bis[2-[(E)-dodec-4-enyl]phenyl]hexane-1,2-diimine;nickel
SMILESCCCCCCC/C=C/CCCc1ccccc1/N=C/C(CCCC)=N/c1ccccc1CCC/C=C/CCCCCCC.[Ni]
InChIInChI=1S/C42H64N2.Ni/c1-4-7-10-12-14-16-18-20-22-24-30-38-32-26-28-35-41(38)43-37-40(34-9-6-3)44-42-36-29-27-33-39(42)31-25-23-21-19-17-15-13-11-8-5-2;/h18-21,26-29,32-33,35-37H,4-17,22-25,30-31,34H2,1-3H3;/b20-18+,21-19+,43-37+,44-40+;
InChIKeyRNYVXKIXVQRPFX-ITMQDNAJSA-N
XLogP13.83
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.68
LogP ≤ 513.83
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-N,2-N-bis[2-[(E)-tricos-3-enyl]phenyl]hexane-1,2-diimine
CID 87874635
1-N,2-N-bis(2-tetradec-3-enylphenyl)decane-1,2-diimine
CID 87910782
1-N,2-N-bis(2-heptacos-3-enylphenyl)heptane-1,2-diimine
CID 87911177
1-N,2-N-bis(2-hex-3-enylphenyl)hexane-1,2-diimine
CID 173191350
1-N,2-N-bis(2-tridec-4-ynylphenyl)hexane-1,2-diimine;nickel
CID 87875299
5-N,6-N-bis(2-tridec-4-enylphenyl)decane-5,6-diimine;nickel
CID 87910797
1-N,2-N-bis(2-tetracos-4-ynylphenyl)hexane-1,2-diimine;palladium
CID 87912203
5-N,6-N-bis(2-hexadec-4-enylphenyl)undecane-5,6-diimine;nickel
CID 87876442
1-N,2-N-bis(2-hept-4-ynylphenyl)hexane-1,2-diimine
CID 87912018
5-N,6-N-bis(2-nonacos-4-enylphenyl)triacont-7-ene-5,6-diimine;nickel
CID 87876762
5-N,6-N-bis(2-heptacos-3-enylphenyl)decane-5,6-diimine
CID 87911315
5-N,6-N-bis(2-tetradec-4-enylphenyl)dotriacont-7-ene-5,6-diimine
CID 87911150

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis[2-[(E)-dodec-4-enyl]phenyl]hexane-1,2-diimine;nickel?
The IUPAC name of 1-N,2-N-bis[2-[(E)-dodec-4-enyl]phenyl]hexane-1,2-diimine;nickel (CID 87911160) is 1-N,2-N-bis[2-[(E)-dodec-4-enyl]phenyl]hexane-1,2-diimine;nickel.
What is the SMILES notation for 1-N,2-N-bis[2-[(E)-dodec-4-enyl]phenyl]hexane-1,2-diimine;nickel?
The canonical SMILES for 1-N,2-N-bis[2-[(E)-dodec-4-enyl]phenyl]hexane-1,2-diimine;nickel is CCCCCCC/C=C/CCCc1ccccc1/N=C/C(CCCC)=N/c1ccccc1CCC/C=C/CCCCCCC.[Ni].
What is the InChIKey of 1-N,2-N-bis[2-[(E)-dodec-4-enyl]phenyl]hexane-1,2-diimine;nickel?
The InChIKey is RNYVXKIXVQRPFX-ITMQDNAJSA-N. The full InChI is InChI=1S/C42H64N2.Ni/c1-4-7-10-12-14-16-18-20-22-24-30-38-32-26-28-35-41(38)43-37-40(34-9-6-3)44-42-36-29-27-33-39(42)31-25-23-21-19-17-15-13-11-8-5-2;/h18-21,26-29,32-33,35-37H,4-17,22-25,30-31,34H2,1-3H3;/b20-18+,21-19+,43-37+,44-40+;.
What are the key properties of 1-N,2-N-bis[2-[(E)-dodec-4-enyl]phenyl]hexane-1,2-diimine;nickel?
1-N,2-N-bis[2-[(E)-dodec-4-enyl]phenyl]hexane-1,2-diimine;nickel has a molecular weight of 655.68 g/mol, XLogP of 13.83, 26 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-[(E)-dodec-4-enyl]phenyl]hexane-1,2-diimine;nickel is sourced from PubChem (CID 87911160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).