3-N,4-N-bis(3,5-diethylphenyl)octane-3,4-diimine

C28H40N2 — CID 87874647

IUPAC3-N,4-N-bis(3,5-diethylphenyl)octane-3,4-diimine
SMILESCCCCC(=N\c1cc(CC)cc(CC)c1)/C(CC)=N/c1cc(CC)cc(CC)c1
InChIInChI=1S/C28H40N2/c1-7-13-14-28(30-26-19-23(10-4)16-24(11-5)20-26)27(12-6)29-25-17-21(8-2)15-22(9-3)18-25/h15-20H,7-14H2,1-6H3/b29-27+,30-28+
InChIKeyVLGMXYHMJHFKSA-QAVVBOBSSA-N
MW404.64 g/mol
LogP8.38
Rot. Bonds11

About 3-N,4-N-bis(3,5-diethylphenyl)octane-3,4-diimine

3-N,4-N-bis(3,5-diethylphenyl)octane-3,4-diimine (PubChem CID 87874647) has the molecular formula C28H40N2 and a molecular weight of 404.64 g/mol. Its IUPAC name is 3-N,4-N-bis(3,5-diethylphenyl)octane-3,4-diimine.

Molecular Properties

Compound Name3-N,4-N-bis(3,5-diethylphenyl)octane-3,4-diimine
PubChem CID87874647
Molecular FormulaC28H40N2
Molecular Weight404.64 g/mol
Exact Mass404.32
IUPAC Name3-N,4-N-bis(3,5-diethylphenyl)octane-3,4-diimine
SMILESCCCCC(=N\c1cc(CC)cc(CC)c1)/C(CC)=N/c1cc(CC)cc(CC)c1
InChIInChI=1S/C28H40N2/c1-7-13-14-28(30-26-19-23(10-4)16-24(11-5)20-26)27(12-6)29-25-17-21(8-2)15-22(9-3)18-25/h15-20H,7-14H2,1-6H3/b29-27+,30-28+
InChIKeyVLGMXYHMJHFKSA-QAVVBOBSSA-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': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-N,4-N-bis(3,5-dipentylphenyl)octane-3,4-diimine
CID 21033571
5-N,6-N-bis(3,5-dibutylphenyl)decane-5,6-diimine;nickel
CID 87875762
5-N,6-N-bis(3,5-dipropylphenyl)decane-5,6-diimine;palladium
CID 87876553
5-N,6-N-bis(3,5-dipentylphenyl)undecane-5,6-diimine
CID 21033594
5-N,6-N-bis(3,5-diethylphenyl)nonadec-7-yne-5,6-diimine;palladium
CID 87911198
5-N,6-N-bis(3,5-dibutylphenyl)dodecane-5,6-diimine;palladium
CID 87912205
9-N,10-N-bis(3,5-dibutylphenyl)octadecane-9,10-diimine
CID 21033461
3-N,4-N-bis(3,5-dimethylphenyl)nonane-3,4-diimine
CID 21033543
9-N,10-N-bis(3,5-dipentylphenyl)octadecane-9,10-diimine;nickel
CID 87912252
6-N,7-N-bis(3,5-dipentylphenyl)dotriacontane-6,7-diimine;nickel
CID 87912378
6-N,7-N-bis(3,5-dipentylphenyl)tridecane-6,7-diimine;nickel
CID 87876162
6-N-(3,5-dipropylphenyl)-5-N-phenyldecane-5,6-diimine
CID 87911478

Frequently Asked Questions

What is the IUPAC name of 3-N,4-N-bis(3,5-diethylphenyl)octane-3,4-diimine?
The IUPAC name of 3-N,4-N-bis(3,5-diethylphenyl)octane-3,4-diimine (CID 87874647) is 3-N,4-N-bis(3,5-diethylphenyl)octane-3,4-diimine.
What is the SMILES notation for 3-N,4-N-bis(3,5-diethylphenyl)octane-3,4-diimine?
The canonical SMILES for 3-N,4-N-bis(3,5-diethylphenyl)octane-3,4-diimine is CCCCC(=N\c1cc(CC)cc(CC)c1)/C(CC)=N/c1cc(CC)cc(CC)c1.
What is the InChIKey of 3-N,4-N-bis(3,5-diethylphenyl)octane-3,4-diimine?
The InChIKey is VLGMXYHMJHFKSA-QAVVBOBSSA-N. The full InChI is InChI=1S/C28H40N2/c1-7-13-14-28(30-26-19-23(10-4)16-24(11-5)20-26)27(12-6)29-25-17-21(8-2)15-22(9-3)18-25/h15-20H,7-14H2,1-6H3/b29-27+,30-28+.
What are the key properties of 3-N,4-N-bis(3,5-diethylphenyl)octane-3,4-diimine?
3-N,4-N-bis(3,5-diethylphenyl)octane-3,4-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 3-N,4-N-bis(3,5-diethylphenyl)octane-3,4-diimine is sourced from PubChem (CID 87874647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).