(E)-5-N,6-N-bis(3,4-dimethylphenyl)docos-7-ene-5,6-diimine

C38H58N2 — CID 87912051

IUPAC(E)-5-N,6-N-bis(3,4-dimethylphenyl)docos-7-ene-5,6-diimine
SMILESCCCCCCCCCCCCCC/C=C/C(=N\c1ccc(C)c(C)c1)/C(CCCC)=N/c1ccc(C)c(C)c1
InChIInChI=1S/C38H58N2/c1-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-38(40-36-28-26-32(4)34(6)30-36)37(23-10-8-2)39-35-27-25-31(3)33(5)29-35/h22,24-30H,7-21,23H2,1-6H3/b24-22+,39-37+,40-38+
InChIKeyJKFDNYICRJKIMA-LYDLJYDRSA-N
MW542.90 g/mol
LogP12.60
Rot. Bonds20

About (E)-5-N,6-N-bis(3,4-dimethylphenyl)docos-7-ene-5,6-diimine

(E)-5-N,6-N-bis(3,4-dimethylphenyl)docos-7-ene-5,6-diimine (PubChem CID 87912051) has the molecular formula C38H58N2 and a molecular weight of 542.90 g/mol. Its IUPAC name is (E)-5-N,6-N-bis(3,4-dimethylphenyl)docos-7-ene-5,6-diimine.

Molecular Properties

Compound Name(E)-5-N,6-N-bis(3,4-dimethylphenyl)docos-7-ene-5,6-diimine
PubChem CID87912051
Molecular FormulaC38H58N2
Molecular Weight542.90 g/mol
Exact Mass542.46
IUPAC Name(E)-5-N,6-N-bis(3,4-dimethylphenyl)docos-7-ene-5,6-diimine
SMILESCCCCCCCCCCCCCC/C=C/C(=N\c1ccc(C)c(C)c1)/C(CCCC)=N/c1ccc(C)c(C)c1
InChIInChI=1S/C38H58N2/c1-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-38(40-36-28-26-32(4)34(6)30-36)37(23-10-8-2)39-35-27-25-31(3)33(5)29-35/h22,24-30H,7-21,23H2,1-6H3/b24-22+,39-37+,40-38+
InChIKeyJKFDNYICRJKIMA-LYDLJYDRSA-N
XLogP12.60
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.90
LogP ≤ 512.60
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

(E)-5-N,6-N-bis(3,4-dimethylphenyl)docos-7-ene-5,6-diimine;palladium
CID 87912050
9-N,10-N-bis(3,4-dipentylphenyl)nonacos-11-ene-9,10-diimine
CID 87911547
(E)-9-N,10-N-bis(3,4-dipentylphenyl)nonacos-11-ene-9,10-diimine
CID 87911544
(E)-5-N,6-N-diphenyltriacont-7-ene-5,6-diimine
CID 21033841
5-N,6-N-bis(4-docosylphenyl)hexacos-7-ene-5,6-diimine
CID 87911505
(E)-5-N,6-N-diphenyloctadec-7-ene-5,6-diimine;nickel
CID 87911566
5-N,6-N-bis(3,4-dimethylphenyl)hentriacontane-5,6-diimine;palladium
CID 87911336
5-N,6-N-bis(3,4-dimethylphenyl)tetradecane-5,6-diimine;nickel
CID 87910762
5-N,6-N-bis(3,4-dimethylphenyl)pentatriacontane-5,6-diimine;nickel
CID 87875962
(E)-7-N,8-N-bis(3,4-dipropylphenyl)nonacos-9-ene-7,8-diimine;nickel
CID 87911568
5-N,6-N-bis(3,4-dimethylphenyl)docos-7-ene-5,6-diimine;bis(3-butyl-2-carboxy-6-hydroxy-4-pentylphenolate);palladium(2+)
CID 173149585
(E)-9-N,10-N-bis(3,5-dimethylphenyl)triacont-11-ene-9,10-diimine;nickel
CID 87911593

Frequently Asked Questions

What is the IUPAC name of (E)-5-N,6-N-bis(3,4-dimethylphenyl)docos-7-ene-5,6-diimine?
The IUPAC name of (E)-5-N,6-N-bis(3,4-dimethylphenyl)docos-7-ene-5,6-diimine (CID 87912051) is (E)-5-N,6-N-bis(3,4-dimethylphenyl)docos-7-ene-5,6-diimine.
What is the SMILES notation for (E)-5-N,6-N-bis(3,4-dimethylphenyl)docos-7-ene-5,6-diimine?
The canonical SMILES for (E)-5-N,6-N-bis(3,4-dimethylphenyl)docos-7-ene-5,6-diimine is CCCCCCCCCCCCCC/C=C/C(=N\c1ccc(C)c(C)c1)/C(CCCC)=N/c1ccc(C)c(C)c1.
What is the InChIKey of (E)-5-N,6-N-bis(3,4-dimethylphenyl)docos-7-ene-5,6-diimine?
The InChIKey is JKFDNYICRJKIMA-LYDLJYDRSA-N. The full InChI is InChI=1S/C38H58N2/c1-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-38(40-36-28-26-32(4)34(6)30-36)37(23-10-8-2)39-35-27-25-31(3)33(5)29-35/h22,24-30H,7-21,23H2,1-6H3/b24-22+,39-37+,40-38+.
What are the key properties of (E)-5-N,6-N-bis(3,4-dimethylphenyl)docos-7-ene-5,6-diimine?
(E)-5-N,6-N-bis(3,4-dimethylphenyl)docos-7-ene-5,6-diimine has a molecular weight of 542.90 g/mol, XLogP of 12.60, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-N,6-N-bis(3,4-dimethylphenyl)docos-7-ene-5,6-diimine is sourced from PubChem (CID 87912051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).