1-N-(3,5-dipentylphenyl)-2-N-(4-dodec-1-enylphenyl)hexane-1,2-diimine;nickel

C40H62N2Ni — CID 173191328

IUPAC1-N-(3,5-dipentylphenyl)-2-N-(4-dodec-1-enylphenyl)hexane-1,2-diimine;nickel
SMILESCCCCCCCCCCC=Cc1ccc(/N=C(/C=N/c2cc(CCCCC)cc(CCCCC)c2)CCCC)cc1.[Ni]
InChIInChI=1S/C40H62N2.Ni/c1-5-9-13-14-15-16-17-18-19-22-23-35-27-29-38(30-28-35)42-39(26-12-8-4)34-41-40-32-36(24-20-10-6-2)31-37(33-40)25-21-11-7-3;/h22-23,27-34H,5-21,24-26H2,1-4H3;/b23-22?,41-34+,42-39+;
InChIKeyQTATWVMMMMURIU-ZUTVMGQZSA-N
MW629.64 g/mol
LogP13.36
Rot. Bonds24

About 1-N-(3,5-dipentylphenyl)-2-N-(4-dodec-1-enylphenyl)hexane-1,2-diimine;nickel

1-N-(3,5-dipentylphenyl)-2-N-(4-dodec-1-enylphenyl)hexane-1,2-diimine;nickel (PubChem CID 173191328) has the molecular formula C40H62N2Ni and a molecular weight of 629.64 g/mol. Its IUPAC name is 1-N-(3,5-dipentylphenyl)-2-N-(4-dodec-1-enylphenyl)hexane-1,2-diimine;nickel.

Molecular Properties

Compound Name1-N-(3,5-dipentylphenyl)-2-N-(4-dodec-1-enylphenyl)hexane-1,2-diimine;nickel
PubChem CID173191328
Molecular FormulaC40H62N2Ni
Molecular Weight629.64 g/mol
Exact Mass628.43
IUPAC Name1-N-(3,5-dipentylphenyl)-2-N-(4-dodec-1-enylphenyl)hexane-1,2-diimine;nickel
SMILESCCCCCCCCCCC=Cc1ccc(/N=C(/C=N/c2cc(CCCCC)cc(CCCCC)c2)CCCC)cc1.[Ni]
InChIInChI=1S/C40H62N2.Ni/c1-5-9-13-14-15-16-17-18-19-22-23-35-27-29-38(30-28-35)42-39(26-12-8-4)34-41-40-32-36(24-20-10-6-2)31-37(33-40)25-21-11-7-3;/h22-23,27-34H,5-21,24-26H2,1-4H3;/b23-22?,41-34+,42-39+;
InChIKeyQTATWVMMMMURIU-ZUTVMGQZSA-N
XLogP13.36
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.64
LogP ≤ 513.36
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-(3,5-dibutylphenyl)-2-N-(4-docos-1-enylphenyl)hexane-1,2-diimine;nickel
CID 173191313
1-N,2-N-bis(4-henicos-1-enylphenyl)heptane-1,2-diimine;nickel
CID 173191390
1-N,2-N-bis(4-octylphenyl)hexane-1,2-diimine
CID 87910681
1-N,2-N-bis(3-tetradec-1-enylphenyl)hexane-1,2-diimine;palladium
CID 173191341
1-N,2-N-bis(3-icos-1-enylphenyl)hexane-1,2-diimine;palladium
CID 173191286
1-N-(3,5-diethylphenyl)-2-N-phenylhexane-1,2-diimine;nickel
CID 87875435
1-N,2-N-bis(3,5-dipropylphenyl)pentadecane-1,2-diimine
CID 87910663
1-N-[4-[(E)-but-1-enyl]phenyl]-2-N-phenylhexane-1,2-diimine;nickel
CID 87911957
1-N-(3,5-diethylphenyl)-2-N-phenylhexane-1,2-diimine
CID 87875436
1-N,2-N-bis(4-prop-1-enylphenyl)heptane-1,2-diimine
CID 87912107
1-decyl-4-hept-1-enylbenzene
CID 173045869
1-N-(3,4-dipentylphenyl)-2-N-(3-hexadecylphenyl)octane-1,2-diimine
CID 87912504

Frequently Asked Questions

What is the IUPAC name of 1-N-(3,5-dipentylphenyl)-2-N-(4-dodec-1-enylphenyl)hexane-1,2-diimine;nickel?
The IUPAC name of 1-N-(3,5-dipentylphenyl)-2-N-(4-dodec-1-enylphenyl)hexane-1,2-diimine;nickel (CID 173191328) is 1-N-(3,5-dipentylphenyl)-2-N-(4-dodec-1-enylphenyl)hexane-1,2-diimine;nickel.
What is the SMILES notation for 1-N-(3,5-dipentylphenyl)-2-N-(4-dodec-1-enylphenyl)hexane-1,2-diimine;nickel?
The canonical SMILES for 1-N-(3,5-dipentylphenyl)-2-N-(4-dodec-1-enylphenyl)hexane-1,2-diimine;nickel is CCCCCCCCCCC=Cc1ccc(/N=C(/C=N/c2cc(CCCCC)cc(CCCCC)c2)CCCC)cc1.[Ni].
What is the InChIKey of 1-N-(3,5-dipentylphenyl)-2-N-(4-dodec-1-enylphenyl)hexane-1,2-diimine;nickel?
The InChIKey is QTATWVMMMMURIU-ZUTVMGQZSA-N. The full InChI is InChI=1S/C40H62N2.Ni/c1-5-9-13-14-15-16-17-18-19-22-23-35-27-29-38(30-28-35)42-39(26-12-8-4)34-41-40-32-36(24-20-10-6-2)31-37(33-40)25-21-11-7-3;/h22-23,27-34H,5-21,24-26H2,1-4H3;/b23-22?,41-34+,42-39+;.
What are the key properties of 1-N-(3,5-dipentylphenyl)-2-N-(4-dodec-1-enylphenyl)hexane-1,2-diimine;nickel?
1-N-(3,5-dipentylphenyl)-2-N-(4-dodec-1-enylphenyl)hexane-1,2-diimine;nickel has a molecular weight of 629.64 g/mol, XLogP of 13.36, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3,5-dipentylphenyl)-2-N-(4-dodec-1-enylphenyl)hexane-1,2-diimine;nickel is sourced from PubChem (CID 173191328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).