(E)-3-N,4-N-diphenylpentacos-5-ene-3,4-diimine

C37H56N2 — CID 87875275

IUPAC(E)-3-N,4-N-diphenylpentacos-5-ene-3,4-diimine
SMILESCCCCCCCCCCCCCCCCCCC/C=C/C(=N\c1ccccc1)/C(CC)=N/c1ccccc1
InChIInChI=1S/C37H56N2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28-33-37(39-35-31-26-23-27-32-35)36(4-2)38-34-29-24-22-25-30-34/h22-33H,3-21H2,1-2H3/b33-28+,38-36+,39-37+
InChIKeyJNMISZJSULLCKI-SEILIVCGSA-N
MW528.87 g/mol
LogP12.54
Rot. Bonds23

About (E)-3-N,4-N-diphenylpentacos-5-ene-3,4-diimine

(E)-3-N,4-N-diphenylpentacos-5-ene-3,4-diimine (PubChem CID 87875275) has the molecular formula C37H56N2 and a molecular weight of 528.87 g/mol. Its IUPAC name is (E)-3-N,4-N-diphenylpentacos-5-ene-3,4-diimine.

Molecular Properties

Compound Name(E)-3-N,4-N-diphenylpentacos-5-ene-3,4-diimine
PubChem CID87875275
Molecular FormulaC37H56N2
Molecular Weight528.87 g/mol
Exact Mass528.44
IUPAC Name(E)-3-N,4-N-diphenylpentacos-5-ene-3,4-diimine
SMILESCCCCCCCCCCCCCCCCCCC/C=C/C(=N\c1ccccc1)/C(CC)=N/c1ccccc1
InChIInChI=1S/C37H56N2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28-33-37(39-35-31-26-23-27-32-35)36(4-2)38-34-29-24-22-25-30-34/h22-33H,3-21H2,1-2H3/b33-28+,38-36+,39-37+
InChIKeyJNMISZJSULLCKI-SEILIVCGSA-N
XLogP12.54
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.87
LogP ≤ 512.54
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)-3-N,4-N-diphenylnonacos-5-ene-3,4-diimine
CID 87910560
(E)-5-N,6-N-diphenyltriacont-7-ene-5,6-diimine
CID 21033841
6-N,7-N-diphenylpentatriacont-8-ene-6,7-diimine;nickel
CID 87911997
(E)-5-N,6-N-diphenyloctadec-7-ene-5,6-diimine;nickel
CID 87911566
(E)-7-N-(3,5-diethylphenyl)-8-N-phenylicos-9-ene-7,8-diimine
CID 87911066
6-N,7-N-diphenyldodec-4-ene-6,7-diimine;nickel
CID 173191426
(E)-3-N,4-N-bis(3,5-dibutylphenyl)hexadec-5-ene-3,4-diimine;palladium
CID 87912507
5-N-(3,4-dipropylphenyl)-6-N-phenylheptadec-7-ene-5,6-diimine;nickel
CID 87910916
5-N,6-N-bis(4-docosylphenyl)hexacos-7-ene-5,6-diimine
CID 87911505
(Z)-4-N,5-N-diphenylundec-2-ene-4,5-diimine;nickel
CID 87911857
6-N,7-N-bis(3-dodecylphenyl)triacont-8-ene-6,7-diimine;nickel
CID 87912512
3-N,4-N-diphenyldecane-3,4-diimine;palladium
CID 87876539

Frequently Asked Questions

What is the IUPAC name of (E)-3-N,4-N-diphenylpentacos-5-ene-3,4-diimine?
The IUPAC name of (E)-3-N,4-N-diphenylpentacos-5-ene-3,4-diimine (CID 87875275) is (E)-3-N,4-N-diphenylpentacos-5-ene-3,4-diimine.
What is the SMILES notation for (E)-3-N,4-N-diphenylpentacos-5-ene-3,4-diimine?
The canonical SMILES for (E)-3-N,4-N-diphenylpentacos-5-ene-3,4-diimine is CCCCCCCCCCCCCCCCCCC/C=C/C(=N\c1ccccc1)/C(CC)=N/c1ccccc1.
What is the InChIKey of (E)-3-N,4-N-diphenylpentacos-5-ene-3,4-diimine?
The InChIKey is JNMISZJSULLCKI-SEILIVCGSA-N. The full InChI is InChI=1S/C37H56N2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28-33-37(39-35-31-26-23-27-32-35)36(4-2)38-34-29-24-22-25-30-34/h22-33H,3-21H2,1-2H3/b33-28+,38-36+,39-37+.
What are the key properties of (E)-3-N,4-N-diphenylpentacos-5-ene-3,4-diimine?
(E)-3-N,4-N-diphenylpentacos-5-ene-3,4-diimine has a molecular weight of 528.87 g/mol, XLogP of 12.54, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-N,4-N-diphenylpentacos-5-ene-3,4-diimine is sourced from PubChem (CID 87875275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).