3-N,4-N-bis(3-tetradecylphenyl)octane-3,4-diimine;nickel

C48H80N2Ni — CID 87910718

IUPAC3-N,4-N-bis(3-tetradecylphenyl)octane-3,4-diimine;nickel
SMILESCCCCCCCCCCCCCCc1cccc(/N=C(CC)/C(CCCC)=N/c2cccc(CCCCCCCCCCCCCC)c2)c1.[Ni]
InChIInChI=1S/C48H80N2.Ni/c1-5-9-12-14-16-18-20-22-24-26-28-30-34-43-36-32-38-45(41-43)49-47(8-4)48(40-11-7-3)50-46-39-33-37-44(42-46)35-31-29-27-25-23-21-19-17-15-13-10-6-2;/h32-33,36-39,41-42H,5-31,34-35,40H2,1-4H3;/b49-47+,50-48+;
InChIKeyWWUVPXGJGIIFNN-SEVTXUPASA-N
MW743.88 g/mol
LogP16.62
Rot. Bonds33

About 3-N,4-N-bis(3-tetradecylphenyl)octane-3,4-diimine;nickel

3-N,4-N-bis(3-tetradecylphenyl)octane-3,4-diimine;nickel (PubChem CID 87910718) has the molecular formula C48H80N2Ni and a molecular weight of 743.88 g/mol. Its IUPAC name is 3-N,4-N-bis(3-tetradecylphenyl)octane-3,4-diimine;nickel.

Molecular Properties

Compound Name3-N,4-N-bis(3-tetradecylphenyl)octane-3,4-diimine;nickel
PubChem CID87910718
Molecular FormulaC48H80N2Ni
Molecular Weight743.88 g/mol
Exact Mass742.57
IUPAC Name3-N,4-N-bis(3-tetradecylphenyl)octane-3,4-diimine;nickel
SMILESCCCCCCCCCCCCCCc1cccc(/N=C(CC)/C(CCCC)=N/c2cccc(CCCCCCCCCCCCCC)c2)c1.[Ni]
InChIInChI=1S/C48H80N2.Ni/c1-5-9-12-14-16-18-20-22-24-26-28-30-34-43-36-32-38-45(41-43)49-47(8-4)48(40-11-7-3)50-46-39-33-37-44(42-46)35-31-29-27-25-23-21-19-17-15-13-10-6-2;/h32-33,36-39,41-42H,5-31,34-35,40H2,1-4H3;/b49-47+,50-48+;
InChIKeyWWUVPXGJGIIFNN-SEVTXUPASA-N
XLogP16.62
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.88
LogP ≤ 516.62
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'}

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Related Compounds

5-N,6-N-bis(3-nonadecylphenyl)decane-5,6-diimine;nickel
CID 87901125
5-N,6-N-bis(3-octylphenyl)decane-5,6-diimine;nickel
CID 87911468
5-N,6-N-bis(3-hexylphenyl)tetradecane-5,6-diimine;nickel
CID 87911240
5-N,6-N-bis(3-pentadecylphenyl)dotriacontane-5,6-diimine
CID 21033674
6-N-(3,5-dimethylphenyl)-5-N-(3-heptadecylphenyl)undecane-5,6-diimine;palladium
CID 87901192
3-N,4-N-bis(3,5-dipentylphenyl)octane-3,4-diimine
CID 21033571
5-N,6-N-bis[3-(2-trimethylsilylethyl)phenyl]decane-5,6-diimine;nickel
CID 87876556
3-N,4-N-bis(4-undecylphenyl)dodecane-3,4-diimine
CID 87874819
6-N,7-N-bis(3-dodecylphenyl)triacont-8-ene-6,7-diimine;nickel
CID 87912512
3-N,4-N-diphenyldecane-3,4-diimine;nickel
CID 87875369
6-N,7-N-bis(3,5-dipentylphenyl)tridecane-6,7-diimine;nickel
CID 87876162
6-N,7-N-bis(3,5-dipentylphenyl)dotriacontane-6,7-diimine;nickel
CID 87912378

Frequently Asked Questions

What is the IUPAC name of 3-N,4-N-bis(3-tetradecylphenyl)octane-3,4-diimine;nickel?
The IUPAC name of 3-N,4-N-bis(3-tetradecylphenyl)octane-3,4-diimine;nickel (CID 87910718) is 3-N,4-N-bis(3-tetradecylphenyl)octane-3,4-diimine;nickel.
What is the SMILES notation for 3-N,4-N-bis(3-tetradecylphenyl)octane-3,4-diimine;nickel?
The canonical SMILES for 3-N,4-N-bis(3-tetradecylphenyl)octane-3,4-diimine;nickel is CCCCCCCCCCCCCCc1cccc(/N=C(CC)/C(CCCC)=N/c2cccc(CCCCCCCCCCCCCC)c2)c1.[Ni].
What is the InChIKey of 3-N,4-N-bis(3-tetradecylphenyl)octane-3,4-diimine;nickel?
The InChIKey is WWUVPXGJGIIFNN-SEVTXUPASA-N. The full InChI is InChI=1S/C48H80N2.Ni/c1-5-9-12-14-16-18-20-22-24-26-28-30-34-43-36-32-38-45(41-43)49-47(8-4)48(40-11-7-3)50-46-39-33-37-44(42-46)35-31-29-27-25-23-21-19-17-15-13-10-6-2;/h32-33,36-39,41-42H,5-31,34-35,40H2,1-4H3;/b49-47+,50-48+;.
What are the key properties of 3-N,4-N-bis(3-tetradecylphenyl)octane-3,4-diimine;nickel?
3-N,4-N-bis(3-tetradecylphenyl)octane-3,4-diimine;nickel has a molecular weight of 743.88 g/mol, XLogP of 16.62, 33 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,4-N-bis(3-tetradecylphenyl)octane-3,4-diimine;nickel is sourced from PubChem (CID 87910718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).