5-N,6-N-bis(3-hexacos-1-ynylphenyl)tetradecane-5,6-diimine;nickel

C78H132N2Ni — CID 87911699

IUPAC5-N,6-N-bis(3-hexacos-1-ynylphenyl)tetradecane-5,6-diimine;nickel
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC#Cc1cccc(/N=C(CCCC)/C(CCCCCCCC)=N/c2cccc(C#CCCCCCCCCCCCCCCCCCCCCCCCC)c2)c1.[Ni]
InChIInChI=1S/C78H132N2.Ni/c1-5-9-13-16-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-58-63-73-65-61-67-75(71-73)79-77(69-12-8-4)78(70-60-57-18-15-11-7-3)80-76-68-62-66-74(72-76)64-59-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-17-14-10-6-2;/h61-62,65-68,71-72H,5-57,60,69-70H2,1-4H3;/b79-77+,80-78+;
InChIKeyMGBIPKQVCUPHSP-RNZMWNDVSA-N
MW1156.62 g/mol
LogP27.16
Rot. Bonds57

About 5-N,6-N-bis(3-hexacos-1-ynylphenyl)tetradecane-5,6-diimine;nickel

5-N,6-N-bis(3-hexacos-1-ynylphenyl)tetradecane-5,6-diimine;nickel (PubChem CID 87911699) has the molecular formula C78H132N2Ni and a molecular weight of 1156.62 g/mol. Its IUPAC name is 5-N,6-N-bis(3-hexacos-1-ynylphenyl)tetradecane-5,6-diimine;nickel.

Molecular Properties

Compound Name5-N,6-N-bis(3-hexacos-1-ynylphenyl)tetradecane-5,6-diimine;nickel
PubChem CID87911699
Molecular FormulaC78H132N2Ni
Molecular Weight1156.62 g/mol
Exact Mass1154.97
IUPAC Name5-N,6-N-bis(3-hexacos-1-ynylphenyl)tetradecane-5,6-diimine;nickel
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC#Cc1cccc(/N=C(CCCC)/C(CCCCCCCC)=N/c2cccc(C#CCCCCCCCCCCCCCCCCCCCCCCCC)c2)c1.[Ni]
InChIInChI=1S/C78H132N2.Ni/c1-5-9-13-16-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-58-63-73-65-61-67-75(71-73)79-77(69-12-8-4)78(70-60-57-18-15-11-7-3)80-76-68-62-66-74(72-76)64-59-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-17-14-10-6-2;/h61-62,65-68,71-72H,5-57,60,69-70H2,1-4H3;/b79-77+,80-78+;
InChIKeyMGBIPKQVCUPHSP-RNZMWNDVSA-N
XLogP27.16
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds57
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001156.62
LogP ≤ 527.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

5-N,6-N-bis(3-pent-1-ynylphenyl)undecane-5,6-diimine
CID 161465189
5-N,6-N-bis(4-docos-1-ynylphenyl)undecane-5,6-diimine
CID 87911895
1-N,2-N-bis(3-octadec-1-ynylphenyl)heptane-1,2-diimine
CID 87910610
1-N,2-N-bis(3-nonacos-1-ynylphenyl)henicos-3-yne-1,2-diimine;nickel
CID 87875322
10-N-(4-hexadec-1-ynylphenyl)-9-N-phenylnonadec-11-yne-9,10-diimine;nickel
CID 87910737
1-N,2-N-bis(3-pent-1-ynylphenyl)dodec-3-yne-1,2-diimine
CID 87912136
5-N,6-N-bis(3-hexylphenyl)tetradecane-5,6-diimine;nickel
CID 87911240
5-N,6-N-diphenylpentadecane-5,6-diimine;palladium
CID 87874969
5-N,6-N-bis(3-nonadecylphenyl)decane-5,6-diimine;nickel
CID 87901125
5-N,6-N-bis(3-pentadecylphenyl)dotriacontane-5,6-diimine
CID 21033674
5-N,6-N-bis(3-octylphenyl)decane-5,6-diimine;nickel
CID 87911468
7-N,8-N-diphenyltetradecane-7,8-diimine;nickel
CID 87874780

Frequently Asked Questions

What is the IUPAC name of 5-N,6-N-bis(3-hexacos-1-ynylphenyl)tetradecane-5,6-diimine;nickel?
The IUPAC name of 5-N,6-N-bis(3-hexacos-1-ynylphenyl)tetradecane-5,6-diimine;nickel (CID 87911699) is 5-N,6-N-bis(3-hexacos-1-ynylphenyl)tetradecane-5,6-diimine;nickel.
What is the SMILES notation for 5-N,6-N-bis(3-hexacos-1-ynylphenyl)tetradecane-5,6-diimine;nickel?
The canonical SMILES for 5-N,6-N-bis(3-hexacos-1-ynylphenyl)tetradecane-5,6-diimine;nickel is CCCCCCCCCCCCCCCCCCCCCCCCC#Cc1cccc(/N=C(CCCC)/C(CCCCCCCC)=N/c2cccc(C#CCCCCCCCCCCCCCCCCCCCCCCCC)c2)c1.[Ni].
What is the InChIKey of 5-N,6-N-bis(3-hexacos-1-ynylphenyl)tetradecane-5,6-diimine;nickel?
The InChIKey is MGBIPKQVCUPHSP-RNZMWNDVSA-N. The full InChI is InChI=1S/C78H132N2.Ni/c1-5-9-13-16-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-58-63-73-65-61-67-75(71-73)79-77(69-12-8-4)78(70-60-57-18-15-11-7-3)80-76-68-62-66-74(72-76)64-59-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-17-14-10-6-2;/h61-62,65-68,71-72H,5-57,60,69-70H2,1-4H3;/b79-77+,80-78+;.
What are the key properties of 5-N,6-N-bis(3-hexacos-1-ynylphenyl)tetradecane-5,6-diimine;nickel?
5-N,6-N-bis(3-hexacos-1-ynylphenyl)tetradecane-5,6-diimine;nickel has a molecular weight of 1156.62 g/mol, XLogP of 27.16, 57 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,6-N-bis(3-hexacos-1-ynylphenyl)tetradecane-5,6-diimine;nickel is sourced from PubChem (CID 87911699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).