(E)-7-N-(3,5-diethylphenyl)-8-N-phenylicos-9-ene-7,8-diimine

C36H54N2 — CID 87911066

IUPAC(E)-7-N-(3,5-diethylphenyl)-8-N-phenylicos-9-ene-7,8-diimine
SMILESCCCCCCCCCC/C=C/C(=N\c1ccccc1)/C(CCCCCC)=N/c1cc(CC)cc(CC)c1
InChIInChI=1S/C36H54N2/c1-5-9-11-13-14-15-16-17-18-23-27-35(37-33-24-20-19-21-25-33)36(26-22-12-10-6-2)38-34-29-31(7-3)28-32(8-4)30-34/h19-21,23-25,27-30H,5-18,22,26H2,1-4H3/b27-23+,37-35+,38-36+
InChIKeySBJQSDKUBIPBAK-BBAKQSIQSA-N
MW514.84 g/mol
LogP11.71
Rot. Bonds20

About (E)-7-N-(3,5-diethylphenyl)-8-N-phenylicos-9-ene-7,8-diimine

(E)-7-N-(3,5-diethylphenyl)-8-N-phenylicos-9-ene-7,8-diimine (PubChem CID 87911066) has the molecular formula C36H54N2 and a molecular weight of 514.84 g/mol. Its IUPAC name is (E)-7-N-(3,5-diethylphenyl)-8-N-phenylicos-9-ene-7,8-diimine.

Molecular Properties

Compound Name(E)-7-N-(3,5-diethylphenyl)-8-N-phenylicos-9-ene-7,8-diimine
PubChem CID87911066
Molecular FormulaC36H54N2
Molecular Weight514.84 g/mol
Exact Mass514.43
IUPAC Name(E)-7-N-(3,5-diethylphenyl)-8-N-phenylicos-9-ene-7,8-diimine
SMILESCCCCCCCCCC/C=C/C(=N\c1ccccc1)/C(CCCCCC)=N/c1cc(CC)cc(CC)c1
InChIInChI=1S/C36H54N2/c1-5-9-11-13-14-15-16-17-18-23-27-35(37-33-24-20-19-21-25-33)36(26-22-12-10-6-2)38-34-29-31(7-3)28-32(8-4)30-34/h19-21,23-25,27-30H,5-18,22,26H2,1-4H3/b27-23+,37-35+,38-36+
InChIKeySBJQSDKUBIPBAK-BBAKQSIQSA-N
XLogP11.71
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.84
LogP ≤ 511.71
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 (E)-7-N-(3,5-diethylphenyl)-8-N-phenylicos-9-ene-7,8-diimine 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

6-N,7-N-diphenylpentatriacont-8-ene-6,7-diimine;nickel
CID 87911997
(E)-5-N,6-N-diphenyltriacont-7-ene-5,6-diimine
CID 21033841
(E)-5-N,6-N-diphenyloctadec-7-ene-5,6-diimine;nickel
CID 87911566
(E)-9-N,10-N-bis(3,5-dibutylphenyl)tritriacont-11-ene-9,10-diimine
CID 87876819
(E)-9-N,10-N-bis(3,5-dibutylphenyl)triacont-11-ene-9,10-diimine;nickel
CID 87875887
6-N,7-N-diphenyldodec-4-ene-6,7-diimine;nickel
CID 173191426
6-N,7-N-bis(3-dodecylphenyl)triacont-8-ene-6,7-diimine;nickel
CID 87912512
(E)-3-N,4-N-diphenylpentacos-5-ene-3,4-diimine
CID 87875275
(E)-3-N,4-N-diphenylnonacos-5-ene-3,4-diimine
CID 87910560
(E)-5-N,6-N-bis(3,5-dipentylphenyl)nonacos-7-ene-5,6-diimine;nickel
CID 87911791
5-N-(3,4-dipropylphenyl)-6-N-phenylheptadec-7-ene-5,6-diimine;nickel
CID 87910916
(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)-7-N-(3,5-diethylphenyl)-8-N-phenylicos-9-ene-7,8-diimine?
The IUPAC name of (E)-7-N-(3,5-diethylphenyl)-8-N-phenylicos-9-ene-7,8-diimine (CID 87911066) is (E)-7-N-(3,5-diethylphenyl)-8-N-phenylicos-9-ene-7,8-diimine.
What is the SMILES notation for (E)-7-N-(3,5-diethylphenyl)-8-N-phenylicos-9-ene-7,8-diimine?
The canonical SMILES for (E)-7-N-(3,5-diethylphenyl)-8-N-phenylicos-9-ene-7,8-diimine is CCCCCCCCCC/C=C/C(=N\c1ccccc1)/C(CCCCCC)=N/c1cc(CC)cc(CC)c1.
What is the InChIKey of (E)-7-N-(3,5-diethylphenyl)-8-N-phenylicos-9-ene-7,8-diimine?
The InChIKey is SBJQSDKUBIPBAK-BBAKQSIQSA-N. The full InChI is InChI=1S/C36H54N2/c1-5-9-11-13-14-15-16-17-18-23-27-35(37-33-24-20-19-21-25-33)36(26-22-12-10-6-2)38-34-29-31(7-3)28-32(8-4)30-34/h19-21,23-25,27-30H,5-18,22,26H2,1-4H3/b27-23+,37-35+,38-36+.
What are the key properties of (E)-7-N-(3,5-diethylphenyl)-8-N-phenylicos-9-ene-7,8-diimine?
(E)-7-N-(3,5-diethylphenyl)-8-N-phenylicos-9-ene-7,8-diimine has a molecular weight of 514.84 g/mol, XLogP of 11.71, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-N-(3,5-diethylphenyl)-8-N-phenylicos-9-ene-7,8-diimine is sourced from PubChem (CID 87911066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).