1-N,2-N-bis(4-pentacos-1-enylphenyl)triacont-3-yne-1,2-diimine;nickel

C92H160N2Ni — CID 173191439

IUPAC1-N,2-N-bis(4-pentacos-1-enylphenyl)triacont-3-yne-1,2-diimine;nickel
SMILESCCCCCCCCCCCCCCCCCCCCCCCC=Cc1ccc(/N=C/C(C#CCCCCCCCCCCCCCCCCCCCCCCCCCC)=N/c2ccc(C=CCCCCCCCCCCCCCCCCCCCCCCC)cc2)cc1.[Ni]
InChIInChI=1S/C92H160N2.Ni/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-41-42-45-48-51-54-57-60-63-66-69-72-75-78-92(94-91-85-81-89(82-86-91)77-74-71-68-65-62-59-56-53-50-47-44-39-36-33-30-27-24-21-18-15-12-9-6-3)87-93-90-83-79-88(80-84-90)76-73-70-67-64-61-58-55-52-49-46-43-38-35-32-29-26-23-20-17-14-11-8-5-2;/h73-74,76-77,79-87H,4-72H2,1-3H3;/b76-73?,77-74?,93-87+,94-92+;
InChIKeyBLVSCFTYHRBPNS-DOCSUVSUSA-N
MW1353.00 g/mol
LogP33.17
Rot. Bonds73

About 1-N,2-N-bis(4-pentacos-1-enylphenyl)triacont-3-yne-1,2-diimine;nickel

1-N,2-N-bis(4-pentacos-1-enylphenyl)triacont-3-yne-1,2-diimine;nickel (PubChem CID 173191439) has the molecular formula C92H160N2Ni and a molecular weight of 1353.00 g/mol. Its IUPAC name is 1-N,2-N-bis(4-pentacos-1-enylphenyl)triacont-3-yne-1,2-diimine;nickel.

Molecular Properties

Compound Name1-N,2-N-bis(4-pentacos-1-enylphenyl)triacont-3-yne-1,2-diimine;nickel
PubChem CID173191439
Molecular FormulaC92H160N2Ni
Molecular Weight1353.00 g/mol
Exact Mass1351.19
IUPAC Name1-N,2-N-bis(4-pentacos-1-enylphenyl)triacont-3-yne-1,2-diimine;nickel
SMILESCCCCCCCCCCCCCCCCCCCCCCCC=Cc1ccc(/N=C/C(C#CCCCCCCCCCCCCCCCCCCCCCCCCCC)=N/c2ccc(C=CCCCCCCCCCCCCCCCCCCCCCCC)cc2)cc1.[Ni]
InChIInChI=1S/C92H160N2.Ni/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-41-42-45-48-51-54-57-60-63-66-69-72-75-78-92(94-91-85-81-89(82-86-91)77-74-71-68-65-62-59-56-53-50-47-44-39-36-33-30-27-24-21-18-15-12-9-6-3)87-93-90-83-79-88(80-84-90)76-73-70-67-64-61-58-55-52-49-46-43-38-35-32-29-26-23-20-17-14-11-8-5-2;/h73-74,76-77,79-87H,4-72H2,1-3H3;/b76-73?,77-74?,93-87+,94-92+;
InChIKeyBLVSCFTYHRBPNS-DOCSUVSUSA-N
XLogP33.17
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds73
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001353.00
LogP ≤ 533.17
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-N,2-N-bis(4-pentacos-1-enylphenyl)triacont-3-yne-1,2-diimine;nickel with MolForge

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Launch Full Analysis

Related Compounds

5-N,6-N-bis(4-pentacos-1-enylphenyl)heptadec-7-yne-5,6-diimine;nickel
CID 173191327
1-N,2-N-bis(4-henicos-1-enylphenyl)heptane-1,2-diimine;nickel
CID 173191390
N-propan-2-yl-4-[2-[4-(propan-2-ylamino)phenyl]iminooctacos-3-ynylideneamino]aniline
CID 87910857
1-N,2-N-bis(3,4-dibutylphenyl)dec-3-yne-1,2-diimine
CID 22045998
1-N,2-N-bis(3-nonacos-1-ynylphenyl)henicos-3-yne-1,2-diimine;nickel
CID 87875322
1-N,2-N-bis(3-pent-1-ynylphenyl)dodec-3-yne-1,2-diimine
CID 87912136
1-N-(3,5-dipentylphenyl)-2-N-(4-dodec-1-enylphenyl)hexane-1,2-diimine;nickel
CID 173191328
1-N-(3,5-dibutylphenyl)-2-N-(4-docos-1-enylphenyl)hexane-1,2-diimine;nickel
CID 173191313
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
(E)-1-N,2-N-bis(4-heptylphenyl)heptacos-3-ene-1,2-diimine;nickel
CID 87912400
(E)-1-N,2-N-bis(4-heptadecylphenyl)undec-3-ene-1,2-diimine;nickel
CID 87911170

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis(4-pentacos-1-enylphenyl)triacont-3-yne-1,2-diimine;nickel?
The IUPAC name of 1-N,2-N-bis(4-pentacos-1-enylphenyl)triacont-3-yne-1,2-diimine;nickel (CID 173191439) is 1-N,2-N-bis(4-pentacos-1-enylphenyl)triacont-3-yne-1,2-diimine;nickel.
What is the SMILES notation for 1-N,2-N-bis(4-pentacos-1-enylphenyl)triacont-3-yne-1,2-diimine;nickel?
The canonical SMILES for 1-N,2-N-bis(4-pentacos-1-enylphenyl)triacont-3-yne-1,2-diimine;nickel is CCCCCCCCCCCCCCCCCCCCCCCC=Cc1ccc(/N=C/C(C#CCCCCCCCCCCCCCCCCCCCCCCCCCC)=N/c2ccc(C=CCCCCCCCCCCCCCCCCCCCCCCC)cc2)cc1.[Ni].
What is the InChIKey of 1-N,2-N-bis(4-pentacos-1-enylphenyl)triacont-3-yne-1,2-diimine;nickel?
The InChIKey is BLVSCFTYHRBPNS-DOCSUVSUSA-N. The full InChI is InChI=1S/C92H160N2.Ni/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-41-42-45-48-51-54-57-60-63-66-69-72-75-78-92(94-91-85-81-89(82-86-91)77-74-71-68-65-62-59-56-53-50-47-44-39-36-33-30-27-24-21-18-15-12-9-6-3)87-93-90-83-79-88(80-84-90)76-73-70-67-64-61-58-55-52-49-46-43-38-35-32-29-26-23-20-17-14-11-8-5-2;/h73-74,76-77,79-87H,4-72H2,1-3H3;/b76-73?,77-74?,93-87+,94-92+;.
What are the key properties of 1-N,2-N-bis(4-pentacos-1-enylphenyl)triacont-3-yne-1,2-diimine;nickel?
1-N,2-N-bis(4-pentacos-1-enylphenyl)triacont-3-yne-1,2-diimine;nickel has a molecular weight of 1353.00 g/mol, XLogP of 33.17, 73 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-pentacos-1-enylphenyl)triacont-3-yne-1,2-diimine;nickel is sourced from PubChem (CID 173191439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).