(E)-24-N,25-N-bis(3,4-dibutylphenyl)pentacont-22-en-26-yne-24,25-diimine;nickel

C78H134N2Ni — CID 87911389

IUPAC(E)-24-N,25-N-bis(3,4-dibutylphenyl)pentacont-22-en-26-yne-24,25-diimine;nickel
SMILESCCCCCCCCCCCCCCCCCCCCC/C=C/C(=N\c1ccc(CCCC)c(CCCC)c1)/C(C#CCCCCCCCCCCCCCCCCCCCCCCC)=N/c1ccc(CCCC)c(CCCC)c1.[Ni]
InChIInChI=1S/C78H134N2.Ni/c1-7-13-19-21-23-25-27-29-31-33-35-37-38-40-42-44-46-48-50-52-54-56-58-64-78(80-76-68-66-72(60-16-10-4)74(70-76)62-18-12-6)77(79-75-67-65-71(59-15-9-3)73(69-75)61-17-11-5)63-57-55-53-51-49-47-45-43-41-39-36-34-32-30-28-26-24-22-20-14-8-2;/h57,63,65-70H,7-56,59-62H2,1-6H3;/b63-57+,79-77+,80-78+;
InChIKeyUMCQPUZDRRNRSY-JAZHLTBJSA-N
MW1158.64 g/mol
LogP26.88
Rot. Bonds57

About (E)-24-N,25-N-bis(3,4-dibutylphenyl)pentacont-22-en-26-yne-24,25-diimine;nickel

(E)-24-N,25-N-bis(3,4-dibutylphenyl)pentacont-22-en-26-yne-24,25-diimine;nickel (PubChem CID 87911389) has the molecular formula C78H134N2Ni and a molecular weight of 1158.64 g/mol. Its IUPAC name is (E)-24-N,25-N-bis(3,4-dibutylphenyl)pentacont-22-en-26-yne-24,25-diimine;nickel.

Molecular Properties

Compound Name(E)-24-N,25-N-bis(3,4-dibutylphenyl)pentacont-22-en-26-yne-24,25-diimine;nickel
PubChem CID87911389
Molecular FormulaC78H134N2Ni
Molecular Weight1158.64 g/mol
Exact Mass1156.99
IUPAC Name(E)-24-N,25-N-bis(3,4-dibutylphenyl)pentacont-22-en-26-yne-24,25-diimine;nickel
SMILESCCCCCCCCCCCCCCCCCCCCC/C=C/C(=N\c1ccc(CCCC)c(CCCC)c1)/C(C#CCCCCCCCCCCCCCCCCCCCCCCC)=N/c1ccc(CCCC)c(CCCC)c1.[Ni]
InChIInChI=1S/C78H134N2.Ni/c1-7-13-19-21-23-25-27-29-31-33-35-37-38-40-42-44-46-48-50-52-54-56-58-64-78(80-76-68-66-72(60-16-10-4)74(70-76)62-18-12-6)77(79-75-67-65-71(59-15-9-3)73(69-75)61-17-11-5)63-57-55-53-51-49-47-45-43-41-39-36-34-32-30-28-26-24-22-20-14-8-2;/h57,63,65-70H,7-56,59-62H2,1-6H3;/b63-57+,79-77+,80-78+;
InChIKeyUMCQPUZDRRNRSY-JAZHLTBJSA-N
XLogP26.88
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds57
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001158.64
LogP ≤ 526.88
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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Frequently Asked Questions

What is the IUPAC name of (E)-24-N,25-N-bis(3,4-dibutylphenyl)pentacont-22-en-26-yne-24,25-diimine;nickel?
The IUPAC name of (E)-24-N,25-N-bis(3,4-dibutylphenyl)pentacont-22-en-26-yne-24,25-diimine;nickel (CID 87911389) is (E)-24-N,25-N-bis(3,4-dibutylphenyl)pentacont-22-en-26-yne-24,25-diimine;nickel.
What is the SMILES notation for (E)-24-N,25-N-bis(3,4-dibutylphenyl)pentacont-22-en-26-yne-24,25-diimine;nickel?
The canonical SMILES for (E)-24-N,25-N-bis(3,4-dibutylphenyl)pentacont-22-en-26-yne-24,25-diimine;nickel is CCCCCCCCCCCCCCCCCCCCC/C=C/C(=N\c1ccc(CCCC)c(CCCC)c1)/C(C#CCCCCCCCCCCCCCCCCCCCCCCC)=N/c1ccc(CCCC)c(CCCC)c1.[Ni].
What is the InChIKey of (E)-24-N,25-N-bis(3,4-dibutylphenyl)pentacont-22-en-26-yne-24,25-diimine;nickel?
The InChIKey is UMCQPUZDRRNRSY-JAZHLTBJSA-N. The full InChI is InChI=1S/C78H134N2.Ni/c1-7-13-19-21-23-25-27-29-31-33-35-37-38-40-42-44-46-48-50-52-54-56-58-64-78(80-76-68-66-72(60-16-10-4)74(70-76)62-18-12-6)77(79-75-67-65-71(59-15-9-3)73(69-75)61-17-11-5)63-57-55-53-51-49-47-45-43-41-39-36-34-32-30-28-26-24-22-20-14-8-2;/h57,63,65-70H,7-56,59-62H2,1-6H3;/b63-57+,79-77+,80-78+;.
What are the key properties of (E)-24-N,25-N-bis(3,4-dibutylphenyl)pentacont-22-en-26-yne-24,25-diimine;nickel?
(E)-24-N,25-N-bis(3,4-dibutylphenyl)pentacont-22-en-26-yne-24,25-diimine;nickel has a molecular weight of 1158.64 g/mol, XLogP of 26.88, 57 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-24-N,25-N-bis(3,4-dibutylphenyl)pentacont-22-en-26-yne-24,25-diimine;nickel is sourced from PubChem (CID 87911389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).