2-N,3-N-bis[2-[(E)-pent-3-enyl]phenyl]heptane-2,3-diimine;nickel

C29H38N2Ni — CID 87910947

IUPAC2-N,3-N-bis[2-[(E)-pent-3-enyl]phenyl]heptane-2,3-diimine;nickel
SMILESC/C=C/CCc1ccccc1/N=C(C)/C(CCCC)=N/c1ccccc1CC/C=C/C.[Ni]
InChIInChI=1S/C29H38N2.Ni/c1-5-8-11-17-25-19-13-15-22-28(25)30-24(4)27(21-10-7-3)31-29-23-16-14-20-26(29)18-12-9-6-2;/h5-6,8-9,13-16,19-20,22-23H,7,10-12,17-18,21H2,1-4H3;/b8-5+,9-6+,30-24+,31-27+;
InChIKeyASNSTDZBTWYTHZ-PTBAIKMXSA-N
MW473.33 g/mol
LogP8.76
Rot. Bonds12

About 2-N,3-N-bis[2-[(E)-pent-3-enyl]phenyl]heptane-2,3-diimine;nickel

2-N,3-N-bis[2-[(E)-pent-3-enyl]phenyl]heptane-2,3-diimine;nickel (PubChem CID 87910947) has the molecular formula C29H38N2Ni and a molecular weight of 473.33 g/mol. Its IUPAC name is 2-N,3-N-bis[2-[(E)-pent-3-enyl]phenyl]heptane-2,3-diimine;nickel.

Molecular Properties

Compound Name2-N,3-N-bis[2-[(E)-pent-3-enyl]phenyl]heptane-2,3-diimine;nickel
PubChem CID87910947
Molecular FormulaC29H38N2Ni
Molecular Weight473.33 g/mol
Exact Mass472.24
IUPAC Name2-N,3-N-bis[2-[(E)-pent-3-enyl]phenyl]heptane-2,3-diimine;nickel
SMILESC/C=C/CCc1ccccc1/N=C(C)/C(CCCC)=N/c1ccccc1CC/C=C/C.[Ni]
InChIInChI=1S/C29H38N2.Ni/c1-5-8-11-17-25-19-13-15-22-28(25)30-24(4)27(21-10-7-3)31-29-23-16-14-20-26(29)18-12-9-6-2;/h5-6,8-9,13-16,19-20,22-23H,7,10-12,17-18,21H2,1-4H3;/b8-5+,9-6+,30-24+,31-27+;
InChIKeyASNSTDZBTWYTHZ-PTBAIKMXSA-N
XLogP8.76
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.33
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-N,6-N-bis(2-heptacos-3-enylphenyl)decane-5,6-diimine
CID 87911315
5-N,6-N-bis[2-[(E)-heptacos-3-enyl]phenyl]dodecane-5,6-diimine
CID 87875123
5-N,6-N-bis(2-heptacos-3-enylphenyl)henicosane-5,6-diimine;palladium
CID 87910993
5-N,6-N-bis[2-[(E)-nonacos-3-enyl]phenyl]octadecane-5,6-diimine;palladium(2+)
CID 87875543
5-N,6-N-bis(2-tridec-4-enylphenyl)decane-5,6-diimine;nickel
CID 87910797
5-N,6-N-bis(2-hexadec-4-enylphenyl)undecane-5,6-diimine;nickel
CID 87876442
6-N-(3,5-diethylphenyl)-5-N-(2-dodec-3-enylphenyl)decane-5,6-diimine
CID 87911467
2-N,3-N-bis[2-[(E)-octacos-3-enyl]phenyl]hept-4-yne-2,3-diimine;nickel
CID 87875725
5-N,6-N-bis(2-nonacos-4-enylphenyl)triacont-7-ene-5,6-diimine;nickel
CID 87876762
5-N,6-N-bis(2-heptadec-4-enylphenyl)dodec-7-yne-5,6-diimine;nickel
CID 87911853
5-N,6-N-bis(2-tetradec-4-enylphenyl)dotriacont-7-ene-5,6-diimine
CID 87911150
1-N,2-N-bis(2-hex-3-enylphenyl)hexane-1,2-diimine
CID 173191350

Frequently Asked Questions

What is the IUPAC name of 2-N,3-N-bis[2-[(E)-pent-3-enyl]phenyl]heptane-2,3-diimine;nickel?
The IUPAC name of 2-N,3-N-bis[2-[(E)-pent-3-enyl]phenyl]heptane-2,3-diimine;nickel (CID 87910947) is 2-N,3-N-bis[2-[(E)-pent-3-enyl]phenyl]heptane-2,3-diimine;nickel.
What is the SMILES notation for 2-N,3-N-bis[2-[(E)-pent-3-enyl]phenyl]heptane-2,3-diimine;nickel?
The canonical SMILES for 2-N,3-N-bis[2-[(E)-pent-3-enyl]phenyl]heptane-2,3-diimine;nickel is C/C=C/CCc1ccccc1/N=C(C)/C(CCCC)=N/c1ccccc1CC/C=C/C.[Ni].
What is the InChIKey of 2-N,3-N-bis[2-[(E)-pent-3-enyl]phenyl]heptane-2,3-diimine;nickel?
The InChIKey is ASNSTDZBTWYTHZ-PTBAIKMXSA-N. The full InChI is InChI=1S/C29H38N2.Ni/c1-5-8-11-17-25-19-13-15-22-28(25)30-24(4)27(21-10-7-3)31-29-23-16-14-20-26(29)18-12-9-6-2;/h5-6,8-9,13-16,19-20,22-23H,7,10-12,17-18,21H2,1-4H3;/b8-5+,9-6+,30-24+,31-27+;.
What are the key properties of 2-N,3-N-bis[2-[(E)-pent-3-enyl]phenyl]heptane-2,3-diimine;nickel?
2-N,3-N-bis[2-[(E)-pent-3-enyl]phenyl]heptane-2,3-diimine;nickel has a molecular weight of 473.33 g/mol, XLogP of 8.76, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,3-N-bis[2-[(E)-pent-3-enyl]phenyl]heptane-2,3-diimine;nickel is sourced from PubChem (CID 87910947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).