6-N,7-N-bis(3,4-diethylphenyl)triacontane-6,7-diimine;nickel

C50H84N2Ni — CID 87875400

IUPAC6-N,7-N-bis(3,4-diethylphenyl)triacontane-6,7-diimine;nickel
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=N\c1ccc(CC)c(CC)c1)/C(CCCCC)=N/c1ccc(CC)c(CC)c1.[Ni]
InChIInChI=1S/C50H84N2.Ni/c1-7-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-50(52-48-40-38-44(10-4)46(12-6)42-48)49(35-33-14-8-2)51-47-39-37-43(9-3)45(11-5)41-47;/h37-42H,7-36H2,1-6H3;/b51-49+,52-50+;
InChIKeyCCQHUICCDOLJRN-CTRXCGSESA-N
MW771.93 g/mol
LogP16.96
Rot. Bonds33

About 6-N,7-N-bis(3,4-diethylphenyl)triacontane-6,7-diimine;nickel

6-N,7-N-bis(3,4-diethylphenyl)triacontane-6,7-diimine;nickel (PubChem CID 87875400) has the molecular formula C50H84N2Ni and a molecular weight of 771.93 g/mol. Its IUPAC name is 6-N,7-N-bis(3,4-diethylphenyl)triacontane-6,7-diimine;nickel.

Molecular Properties

Compound Name6-N,7-N-bis(3,4-diethylphenyl)triacontane-6,7-diimine;nickel
PubChem CID87875400
Molecular FormulaC50H84N2Ni
Molecular Weight771.93 g/mol
Exact Mass770.60
IUPAC Name6-N,7-N-bis(3,4-diethylphenyl)triacontane-6,7-diimine;nickel
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=N\c1ccc(CC)c(CC)c1)/C(CCCCC)=N/c1ccc(CC)c(CC)c1.[Ni]
InChIInChI=1S/C50H84N2.Ni/c1-7-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-50(52-48-40-38-44(10-4)46(12-6)42-48)49(35-33-14-8-2)51-47-39-37-43(9-3)45(11-5)41-47;/h37-42H,7-36H2,1-6H3;/b51-49+,52-50+;
InChIKeyCCQHUICCDOLJRN-CTRXCGSESA-N
XLogP16.96
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.93
LogP ≤ 516.96
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'}

Analyze 6-N,7-N-bis(3,4-diethylphenyl)triacontane-6,7-diimine;nickel with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-N,10-N-bis(3,4-diethylphenyl)octatriacontane-9,10-diimine;nickel
CID 87911686
5-N,6-N-bis(3,4-diethylphenyl)heptacosane-5,6-diimine;nickel
CID 87911004
3-N,4-N-bis(3,4-diethylphenyl)dodecane-3,4-diimine
CID 21033316
3-N,4-N-bis(3,4-diethylphenyl)decane-3,4-diimine
CID 21033322
5-N,6-N-bis(3,4-diethylphenyl)decane-5,6-diimine;palladium
CID 87875150
6-N-(3,4-diethylphenyl)-5-N-(3,5-dimethylphenyl)tetradecane-5,6-diimine
CID 87911617
2-N,3-N-bis(3,4-diethylphenyl)octane-2,3-diimine
CID 21033373
6-N,7-N-bis(3,4-dipropylphenyl)pentadecane-6,7-diimine;nickel
CID 87874947
5-N,6-N-bis(3,4-dipentylphenyl)dodecane-5,6-diimine;nickel
CID 87875187
5-N,6-N-bis(3,4-dibutylphenyl)hexadecane-5,6-diimine;nickel
CID 87910704
7-N,8-N-bis(3,4-dipropylphenyl)triacontane-7,8-diimine
CID 87911926
6-N,7-N-bis(3,4-dibutylphenyl)dodecane-6,7-diimine;nickel
CID 87911803

Frequently Asked Questions

What is the IUPAC name of 6-N,7-N-bis(3,4-diethylphenyl)triacontane-6,7-diimine;nickel?
The IUPAC name of 6-N,7-N-bis(3,4-diethylphenyl)triacontane-6,7-diimine;nickel (CID 87875400) is 6-N,7-N-bis(3,4-diethylphenyl)triacontane-6,7-diimine;nickel.
What is the SMILES notation for 6-N,7-N-bis(3,4-diethylphenyl)triacontane-6,7-diimine;nickel?
The canonical SMILES for 6-N,7-N-bis(3,4-diethylphenyl)triacontane-6,7-diimine;nickel is CCCCCCCCCCCCCCCCCCCCCCCC(=N\c1ccc(CC)c(CC)c1)/C(CCCCC)=N/c1ccc(CC)c(CC)c1.[Ni].
What is the InChIKey of 6-N,7-N-bis(3,4-diethylphenyl)triacontane-6,7-diimine;nickel?
The InChIKey is CCQHUICCDOLJRN-CTRXCGSESA-N. The full InChI is InChI=1S/C50H84N2.Ni/c1-7-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-50(52-48-40-38-44(10-4)46(12-6)42-48)49(35-33-14-8-2)51-47-39-37-43(9-3)45(11-5)41-47;/h37-42H,7-36H2,1-6H3;/b51-49+,52-50+;.
What are the key properties of 6-N,7-N-bis(3,4-diethylphenyl)triacontane-6,7-diimine;nickel?
6-N,7-N-bis(3,4-diethylphenyl)triacontane-6,7-diimine;nickel has a molecular weight of 771.93 g/mol, XLogP of 16.96, 33 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N,7-N-bis(3,4-diethylphenyl)triacontane-6,7-diimine;nickel is sourced from PubChem (CID 87875400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).