1-N,2-N-bis(3-nonacos-1-ynylphenyl)henicos-3-yne-1,2-diimine;nickel

C91H154N2Ni — CID 87875322

IUPAC1-N,2-N-bis(3-nonacos-1-ynylphenyl)henicos-3-yne-1,2-diimine;nickel
SMILESCCCCCCCCCCCCCCCCCC#CC(/C=N/c1cccc(C#CCCCCCCCCCCCCCCCCCCCCCCCCCCC)c1)=N\c1cccc(C#CCCCCCCCCCCCCCCCCCCCCCCCCCCC)c1.[Ni]
InChIInChI=1S/C91H154N2.Ni/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-39-41-43-45-47-49-52-54-57-60-63-66-69-72-77-87-79-75-82-89(84-87)92-86-91(81-74-71-68-65-62-59-56-51-30-27-24-21-18-15-12-9-6-3)93-90-83-76-80-88(85-90)78-73-70-67-64-61-58-55-53-50-48-46-44-42-40-38-36-34-32-29-26-23-20-17-14-11-8-5-2;/h75-76,79-80,82-86H,4-71H2,1-3H3;/b92-86+,93-91+;
InChIKeyMYHYGDFYOJXNJG-RDJCKXIXSA-N
MW1334.94 g/mol
LogP31.45
Rot. Bonds68

About 1-N,2-N-bis(3-nonacos-1-ynylphenyl)henicos-3-yne-1,2-diimine;nickel

1-N,2-N-bis(3-nonacos-1-ynylphenyl)henicos-3-yne-1,2-diimine;nickel (PubChem CID 87875322) has the molecular formula C91H154N2Ni and a molecular weight of 1334.94 g/mol. Its IUPAC name is 1-N,2-N-bis(3-nonacos-1-ynylphenyl)henicos-3-yne-1,2-diimine;nickel.

Molecular Properties

Compound Name1-N,2-N-bis(3-nonacos-1-ynylphenyl)henicos-3-yne-1,2-diimine;nickel
PubChem CID87875322
Molecular FormulaC91H154N2Ni
Molecular Weight1334.94 g/mol
Exact Mass1333.15
IUPAC Name1-N,2-N-bis(3-nonacos-1-ynylphenyl)henicos-3-yne-1,2-diimine;nickel
SMILESCCCCCCCCCCCCCCCCCC#CC(/C=N/c1cccc(C#CCCCCCCCCCCCCCCCCCCCCCCCCCCC)c1)=N\c1cccc(C#CCCCCCCCCCCCCCCCCCCCCCCCCCCC)c1.[Ni]
InChIInChI=1S/C91H154N2.Ni/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-39-41-43-45-47-49-52-54-57-60-63-66-69-72-77-87-79-75-82-89(84-87)92-86-91(81-74-71-68-65-62-59-56-51-30-27-24-21-18-15-12-9-6-3)93-90-83-76-80-88(85-90)78-73-70-67-64-61-58-55-53-50-48-46-44-42-40-38-36-34-32-29-26-23-20-17-14-11-8-5-2;/h75-76,79-80,82-86H,4-71H2,1-3H3;/b92-86+,93-91+;
InChIKeyMYHYGDFYOJXNJG-RDJCKXIXSA-N
XLogP31.45
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds68
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001334.94
LogP ≤ 531.45
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'}

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Related Compounds

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CID 161465189
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Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis(3-nonacos-1-ynylphenyl)henicos-3-yne-1,2-diimine;nickel?
The IUPAC name of 1-N,2-N-bis(3-nonacos-1-ynylphenyl)henicos-3-yne-1,2-diimine;nickel (CID 87875322) is 1-N,2-N-bis(3-nonacos-1-ynylphenyl)henicos-3-yne-1,2-diimine;nickel.
What is the SMILES notation for 1-N,2-N-bis(3-nonacos-1-ynylphenyl)henicos-3-yne-1,2-diimine;nickel?
The canonical SMILES for 1-N,2-N-bis(3-nonacos-1-ynylphenyl)henicos-3-yne-1,2-diimine;nickel is CCCCCCCCCCCCCCCCCC#CC(/C=N/c1cccc(C#CCCCCCCCCCCCCCCCCCCCCCCCCCCC)c1)=N\c1cccc(C#CCCCCCCCCCCCCCCCCCCCCCCCCCCC)c1.[Ni].
What is the InChIKey of 1-N,2-N-bis(3-nonacos-1-ynylphenyl)henicos-3-yne-1,2-diimine;nickel?
The InChIKey is MYHYGDFYOJXNJG-RDJCKXIXSA-N. The full InChI is InChI=1S/C91H154N2.Ni/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-39-41-43-45-47-49-52-54-57-60-63-66-69-72-77-87-79-75-82-89(84-87)92-86-91(81-74-71-68-65-62-59-56-51-30-27-24-21-18-15-12-9-6-3)93-90-83-76-80-88(85-90)78-73-70-67-64-61-58-55-53-50-48-46-44-42-40-38-36-34-32-29-26-23-20-17-14-11-8-5-2;/h75-76,79-80,82-86H,4-71H2,1-3H3;/b92-86+,93-91+;.
What are the key properties of 1-N,2-N-bis(3-nonacos-1-ynylphenyl)henicos-3-yne-1,2-diimine;nickel?
1-N,2-N-bis(3-nonacos-1-ynylphenyl)henicos-3-yne-1,2-diimine;nickel has a molecular weight of 1334.94 g/mol, XLogP of 31.45, 68 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(3-nonacos-1-ynylphenyl)henicos-3-yne-1,2-diimine;nickel is sourced from PubChem (CID 87875322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).