1-N,2-N-bis(4-henicos-1-enylphenyl)heptane-1,2-diimine;nickel

C61H102N2Ni — CID 173191390

IUPAC1-N,2-N-bis(4-henicos-1-enylphenyl)heptane-1,2-diimine;nickel
SMILESCCCCCCCCCCCCCCCCCCCC=Cc1ccc(/N=C/C(CCCCC)=N/c2ccc(C=CCCCCCCCCCCCCCCCCCCC)cc2)cc1.[Ni]
InChIInChI=1S/C61H102N2.Ni/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-43-45-57-48-52-59(53-49-57)62-56-61(47-42-9-6-3)63-60-54-50-58(51-55-60)46-44-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2;/h43-46,48-56H,4-42,47H2,1-3H3;/b45-43?,46-44?,62-56+,63-61+;
InChIKeyQVIMAGKXVBZCFB-CMWFAKBVSA-N
MW922.19 g/mol
LogP21.85
Rot. Bonds45

About 1-N,2-N-bis(4-henicos-1-enylphenyl)heptane-1,2-diimine;nickel

1-N,2-N-bis(4-henicos-1-enylphenyl)heptane-1,2-diimine;nickel (PubChem CID 173191390) has the molecular formula C61H102N2Ni and a molecular weight of 922.19 g/mol. Its IUPAC name is 1-N,2-N-bis(4-henicos-1-enylphenyl)heptane-1,2-diimine;nickel.

Molecular Properties

Compound Name1-N,2-N-bis(4-henicos-1-enylphenyl)heptane-1,2-diimine;nickel
PubChem CID173191390
Molecular FormulaC61H102N2Ni
Molecular Weight922.19 g/mol
Exact Mass920.74
IUPAC Name1-N,2-N-bis(4-henicos-1-enylphenyl)heptane-1,2-diimine;nickel
SMILESCCCCCCCCCCCCCCCCCCCC=Cc1ccc(/N=C/C(CCCCC)=N/c2ccc(C=CCCCCCCCCCCCCCCCCCCC)cc2)cc1.[Ni]
InChIInChI=1S/C61H102N2.Ni/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-43-45-57-48-52-59(53-49-57)62-56-61(47-42-9-6-3)63-60-54-50-58(51-55-60)46-44-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2;/h43-46,48-56H,4-42,47H2,1-3H3;/b45-43?,46-44?,62-56+,63-61+;
InChIKeyQVIMAGKXVBZCFB-CMWFAKBVSA-N
XLogP21.85
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds45
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.19
LogP ≤ 521.85
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-(3,5-dipentylphenyl)-2-N-(4-dodec-1-enylphenyl)hexane-1,2-diimine;nickel
CID 173191328
1-N,2-N-bis(4-prop-1-enylphenyl)heptane-1,2-diimine
CID 87912107
1-N-[4-[(E)-but-1-enyl]phenyl]-2-N-phenylhexane-1,2-diimine;nickel
CID 87911957
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,2-N-bis(4-pentacos-1-enylphenyl)triacont-3-yne-1,2-diimine;nickel
CID 173191439
1-N,2-N-bis(4-octylphenyl)hexane-1,2-diimine
CID 87910681
1-N,2-N-bis(3,4-diethylphenyl)heptane-1,2-diimine;nickel
CID 87875080
1-N,2-N-bis(3-pentadec-1-enylphenyl)hexane-1,2-diimine;3-ethylbenzene-1,2-diolate;nickel(2+)
CID 157432785
1-N,2-N-bis(3,4-dibutylphenyl)heptane-1,2-diimine;nickel
CID 87875388
5-N,6-N-bis(4-pentacos-1-enylphenyl)heptadec-7-yne-5,6-diimine;nickel
CID 173191327

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis(4-henicos-1-enylphenyl)heptane-1,2-diimine;nickel?
The IUPAC name of 1-N,2-N-bis(4-henicos-1-enylphenyl)heptane-1,2-diimine;nickel (CID 173191390) is 1-N,2-N-bis(4-henicos-1-enylphenyl)heptane-1,2-diimine;nickel.
What is the SMILES notation for 1-N,2-N-bis(4-henicos-1-enylphenyl)heptane-1,2-diimine;nickel?
The canonical SMILES for 1-N,2-N-bis(4-henicos-1-enylphenyl)heptane-1,2-diimine;nickel is CCCCCCCCCCCCCCCCCCCC=Cc1ccc(/N=C/C(CCCCC)=N/c2ccc(C=CCCCCCCCCCCCCCCCCCCC)cc2)cc1.[Ni].
What is the InChIKey of 1-N,2-N-bis(4-henicos-1-enylphenyl)heptane-1,2-diimine;nickel?
The InChIKey is QVIMAGKXVBZCFB-CMWFAKBVSA-N. The full InChI is InChI=1S/C61H102N2.Ni/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-43-45-57-48-52-59(53-49-57)62-56-61(47-42-9-6-3)63-60-54-50-58(51-55-60)46-44-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2;/h43-46,48-56H,4-42,47H2,1-3H3;/b45-43?,46-44?,62-56+,63-61+;.
What are the key properties of 1-N,2-N-bis(4-henicos-1-enylphenyl)heptane-1,2-diimine;nickel?
1-N,2-N-bis(4-henicos-1-enylphenyl)heptane-1,2-diimine;nickel has a molecular weight of 922.19 g/mol, XLogP of 21.85, 45 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(4-henicos-1-enylphenyl)heptane-1,2-diimine;nickel is sourced from PubChem (CID 173191390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).