2-N,3-N-bis(3,4-diethylphenyl)octane-2,3-diimine

C28H40N2 — CID 21033373

IUPAC2-N,3-N-bis(3,4-diethylphenyl)octane-2,3-diimine
SMILESCCCCCC(=N\c1ccc(CC)c(CC)c1)/C(C)=N/c1ccc(CC)c(CC)c1
InChIInChI=1S/C28H40N2/c1-7-12-13-14-28(30-27-18-16-23(9-3)25(11-5)20-27)21(6)29-26-17-15-22(8-2)24(10-4)19-26/h15-20H,7-14H2,1-6H3/b29-21+,30-28+
InChIKeyRJYFBMXTOLMOMF-JHZVETPWSA-N
MW404.64 g/mol
LogP8.38
Rot. Bonds11

About 2-N,3-N-bis(3,4-diethylphenyl)octane-2,3-diimine

2-N,3-N-bis(3,4-diethylphenyl)octane-2,3-diimine (PubChem CID 21033373) has the molecular formula C28H40N2 and a molecular weight of 404.64 g/mol. Its IUPAC name is 2-N,3-N-bis(3,4-diethylphenyl)octane-2,3-diimine.

Molecular Properties

Compound Name2-N,3-N-bis(3,4-diethylphenyl)octane-2,3-diimine
PubChem CID21033373
Molecular FormulaC28H40N2
Molecular Weight404.64 g/mol
Exact Mass404.32
IUPAC Name2-N,3-N-bis(3,4-diethylphenyl)octane-2,3-diimine
SMILESCCCCCC(=N\c1ccc(CC)c(CC)c1)/C(C)=N/c1ccc(CC)c(CC)c1
InChIInChI=1S/C28H40N2/c1-7-12-13-14-28(30-27-18-16-23(9-3)25(11-5)20-27)21(6)29-26-17-15-22(8-2)24(10-4)19-26/h15-20H,7-14H2,1-6H3/b29-21+,30-28+
InChIKeyRJYFBMXTOLMOMF-JHZVETPWSA-N
XLogP8.38
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.64
LogP ≤ 58.38
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

6-N,7-N-bis(3,4-diethylphenyl)triacontane-6,7-diimine;nickel
CID 87875400
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
2-N,3-N-bis(3,4-diethylphenyl)pentane-2,3-diimine;nickel
CID 87874731
6-N-(3,4-diethylphenyl)-5-N-(3,5-dimethylphenyl)tetradecane-5,6-diimine
CID 87911617
6-N,7-N-bis(3,4-dibutylphenyl)dodecane-6,7-diimine
CID 87911804
2-N-(3-butyl-5-hexyl-4-methylphenyl)-3-N-(4-ethyl-3-octylphenyl)pentane-2,3-diimine
CID 87818140
6-N,7-N-bis(3,4-dibutylphenyl)dodecane-6,7-diimine;nickel
CID 87911803
5-N,6-N-bis(3,4-dibutylphenyl)undecane-5,6-diimine
CID 21033263

Frequently Asked Questions

What is the IUPAC name of 2-N,3-N-bis(3,4-diethylphenyl)octane-2,3-diimine?
The IUPAC name of 2-N,3-N-bis(3,4-diethylphenyl)octane-2,3-diimine (CID 21033373) is 2-N,3-N-bis(3,4-diethylphenyl)octane-2,3-diimine.
What is the SMILES notation for 2-N,3-N-bis(3,4-diethylphenyl)octane-2,3-diimine?
The canonical SMILES for 2-N,3-N-bis(3,4-diethylphenyl)octane-2,3-diimine is CCCCCC(=N\c1ccc(CC)c(CC)c1)/C(C)=N/c1ccc(CC)c(CC)c1.
What is the InChIKey of 2-N,3-N-bis(3,4-diethylphenyl)octane-2,3-diimine?
The InChIKey is RJYFBMXTOLMOMF-JHZVETPWSA-N. The full InChI is InChI=1S/C28H40N2/c1-7-12-13-14-28(30-27-18-16-23(9-3)25(11-5)20-27)21(6)29-26-17-15-22(8-2)24(10-4)19-26/h15-20H,7-14H2,1-6H3/b29-21+,30-28+.
What are the key properties of 2-N,3-N-bis(3,4-diethylphenyl)octane-2,3-diimine?
2-N,3-N-bis(3,4-diethylphenyl)octane-2,3-diimine has a molecular weight of 404.64 g/mol, XLogP of 8.38, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,3-N-bis(3,4-diethylphenyl)octane-2,3-diimine is sourced from PubChem (CID 21033373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).