5-N,6-N-bis(4-pentacos-1-enylphenyl)heptadec-7-yne-5,6-diimine;nickel

C79H134N2Ni — CID 173191327

IUPAC5-N,6-N-bis(4-pentacos-1-enylphenyl)heptadec-7-yne-5,6-diimine;nickel
SMILESCCCCCCCCCC#CC(=N\c1ccc(C=CCCCCCCCCCCCCCCCCCCCCCCC)cc1)/C(CCCC)=N/c1ccc(C=CCCCCCCCCCCCCCCCCCCCCCCC)cc1.[Ni]
InChIInChI=1S/C79H134N2.Ni/c1-5-9-13-16-19-22-24-26-28-30-32-34-36-38-40-42-44-46-48-51-53-56-59-62-74-66-70-76(71-67-74)80-78(64-12-8-4)79(65-61-58-55-50-21-18-15-11-7-3)81-77-72-68-75(69-73-77)63-60-57-54-52-49-47-45-43-41-39-37-35-33-31-29-27-25-23-20-17-14-10-6-2;/h59-60,62-63,66-73H,5-58,64H2,1-4H3;/b62-59?,63-60?,80-78+,81-79+;
InChIKeyDXNPAOAIJBPYDD-WJBMYYAZSA-N
MW1170.65 g/mol
LogP28.09
Rot. Bonds59

About 5-N,6-N-bis(4-pentacos-1-enylphenyl)heptadec-7-yne-5,6-diimine;nickel

5-N,6-N-bis(4-pentacos-1-enylphenyl)heptadec-7-yne-5,6-diimine;nickel (PubChem CID 173191327) has the molecular formula C79H134N2Ni and a molecular weight of 1170.65 g/mol. Its IUPAC name is 5-N,6-N-bis(4-pentacos-1-enylphenyl)heptadec-7-yne-5,6-diimine;nickel.

Molecular Properties

Compound Name5-N,6-N-bis(4-pentacos-1-enylphenyl)heptadec-7-yne-5,6-diimine;nickel
PubChem CID173191327
Molecular FormulaC79H134N2Ni
Molecular Weight1170.65 g/mol
Exact Mass1168.99
IUPAC Name5-N,6-N-bis(4-pentacos-1-enylphenyl)heptadec-7-yne-5,6-diimine;nickel
SMILESCCCCCCCCCC#CC(=N\c1ccc(C=CCCCCCCCCCCCCCCCCCCCCCCC)cc1)/C(CCCC)=N/c1ccc(C=CCCCCCCCCCCCCCCCCCCCCCCC)cc1.[Ni]
InChIInChI=1S/C79H134N2.Ni/c1-5-9-13-16-19-22-24-26-28-30-32-34-36-38-40-42-44-46-48-51-53-56-59-62-74-66-70-76(71-67-74)80-78(64-12-8-4)79(65-61-58-55-50-21-18-15-11-7-3)81-77-72-68-75(69-73-77)63-60-57-54-52-49-47-45-43-41-39-37-35-33-31-29-27-25-23-20-17-14-10-6-2;/h59-60,62-63,66-73H,5-58,64H2,1-4H3;/b62-59?,63-60?,80-78+,81-79+;
InChIKeyDXNPAOAIJBPYDD-WJBMYYAZSA-N
XLogP28.09
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds59
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001170.65
LogP ≤ 528.09
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-diphenyltridec-7-yne-5,6-diimine;nickel
CID 87876795
1-N,2-N-bis(4-pentacos-1-enylphenyl)triacont-3-yne-1,2-diimine;nickel
CID 173191439
9-N,10-N-bis(4-heptadecylphenyl)icos-11-yne-9,10-diimine
CID 87912398
5-N,6-N-bis(3,5-diethylphenyl)nonadec-7-yne-5,6-diimine;palladium
CID 87911198
10-N-(4-hexadec-1-ynylphenyl)-9-N-phenylnonadec-11-yne-9,10-diimine;nickel
CID 87910737
6-N-(3,4-dimethylphenyl)-5-N-phenyltriacont-7-yne-5,6-diimine;palladium
CID 87876779
5-N,6-N-bis(2-heptadec-4-enylphenyl)dodec-7-yne-5,6-diimine;nickel
CID 87911853
6-N,7-N-bis(3,5-dibutylphenyl)tetratriacont-8-yne-6,7-diimine;nickel
CID 87912188
9-N,10-N-bis(3,5-dipentylphenyl)hentriacont-11-yne-9,10-diimine;nickel
CID 87911956
9-N,10-N-bis(3,5-dipentylphenyl)hentriacont-11-yne-9,10-diimine
CID 21033589
1-N,2-N-bis(4-henicos-1-enylphenyl)heptane-1,2-diimine;nickel
CID 173191390
5-N,6-N-bis[2-[(E)-hept-4-enyl]phenyl]nonadec-7-yne-5,6-diimine
CID 87911352

Frequently Asked Questions

What is the IUPAC name of 5-N,6-N-bis(4-pentacos-1-enylphenyl)heptadec-7-yne-5,6-diimine;nickel?
The IUPAC name of 5-N,6-N-bis(4-pentacos-1-enylphenyl)heptadec-7-yne-5,6-diimine;nickel (CID 173191327) is 5-N,6-N-bis(4-pentacos-1-enylphenyl)heptadec-7-yne-5,6-diimine;nickel.
What is the SMILES notation for 5-N,6-N-bis(4-pentacos-1-enylphenyl)heptadec-7-yne-5,6-diimine;nickel?
The canonical SMILES for 5-N,6-N-bis(4-pentacos-1-enylphenyl)heptadec-7-yne-5,6-diimine;nickel is CCCCCCCCCC#CC(=N\c1ccc(C=CCCCCCCCCCCCCCCCCCCCCCCC)cc1)/C(CCCC)=N/c1ccc(C=CCCCCCCCCCCCCCCCCCCCCCCC)cc1.[Ni].
What is the InChIKey of 5-N,6-N-bis(4-pentacos-1-enylphenyl)heptadec-7-yne-5,6-diimine;nickel?
The InChIKey is DXNPAOAIJBPYDD-WJBMYYAZSA-N. The full InChI is InChI=1S/C79H134N2.Ni/c1-5-9-13-16-19-22-24-26-28-30-32-34-36-38-40-42-44-46-48-51-53-56-59-62-74-66-70-76(71-67-74)80-78(64-12-8-4)79(65-61-58-55-50-21-18-15-11-7-3)81-77-72-68-75(69-73-77)63-60-57-54-52-49-47-45-43-41-39-37-35-33-31-29-27-25-23-20-17-14-10-6-2;/h59-60,62-63,66-73H,5-58,64H2,1-4H3;/b62-59?,63-60?,80-78+,81-79+;.
What are the key properties of 5-N,6-N-bis(4-pentacos-1-enylphenyl)heptadec-7-yne-5,6-diimine;nickel?
5-N,6-N-bis(4-pentacos-1-enylphenyl)heptadec-7-yne-5,6-diimine;nickel has a molecular weight of 1170.65 g/mol, XLogP of 28.09, 59 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(4-pentacos-1-enylphenyl)heptadec-7-yne-5,6-diimine;nickel is sourced from PubChem (CID 173191327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).