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

C41H64N2 — CID 87910560

IUPAC(E)-3-N,4-N-diphenylnonacos-5-ene-3,4-diimine
SMILESCCCCCCCCCCCCCCCCCCCCCCC/C=C/C(=N\c1ccccc1)/C(CC)=N/c1ccccc1
InChIInChI=1S/C41H64N2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-32-37-41(43-39-35-30-27-31-36-39)40(4-2)42-38-33-28-26-29-34-38/h26-37H,3-25H2,1-2H3/b37-32+,42-40+,43-41+
InChIKeyKQZVPCDCKZCOMR-GFBNTZBPSA-N
MW584.98 g/mol
LogP14.10
Rot. Bonds27

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

(E)-3-N,4-N-diphenylnonacos-5-ene-3,4-diimine (PubChem CID 87910560) has the molecular formula C41H64N2 and a molecular weight of 584.98 g/mol. Its IUPAC name is (E)-3-N,4-N-diphenylnonacos-5-ene-3,4-diimine.

Molecular Properties

Compound Name(E)-3-N,4-N-diphenylnonacos-5-ene-3,4-diimine
PubChem CID87910560
Molecular FormulaC41H64N2
Molecular Weight584.98 g/mol
Exact Mass584.51
IUPAC Name(E)-3-N,4-N-diphenylnonacos-5-ene-3,4-diimine
SMILESCCCCCCCCCCCCCCCCCCCCCCC/C=C/C(=N\c1ccccc1)/C(CC)=N/c1ccccc1
InChIInChI=1S/C41H64N2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-32-37-41(43-39-35-30-27-31-36-39)40(4-2)42-38-33-28-26-29-34-38/h26-37H,3-25H2,1-2H3/b37-32+,42-40+,43-41+
InChIKeyKQZVPCDCKZCOMR-GFBNTZBPSA-N
XLogP14.10
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.98
LogP ≤ 514.10
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-diphenylpentacos-5-ene-3,4-diimine
CID 87875275
(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
6-N,7-N-diphenylpentatriacont-8-ene-6,7-diimine;nickel
CID 87911997
(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-diphenylnonacos-5-ene-3,4-diimine?
The IUPAC name of (E)-3-N,4-N-diphenylnonacos-5-ene-3,4-diimine (CID 87910560) is (E)-3-N,4-N-diphenylnonacos-5-ene-3,4-diimine.
What is the SMILES notation for (E)-3-N,4-N-diphenylnonacos-5-ene-3,4-diimine?
The canonical SMILES for (E)-3-N,4-N-diphenylnonacos-5-ene-3,4-diimine is CCCCCCCCCCCCCCCCCCCCCCC/C=C/C(=N\c1ccccc1)/C(CC)=N/c1ccccc1.
What is the InChIKey of (E)-3-N,4-N-diphenylnonacos-5-ene-3,4-diimine?
The InChIKey is KQZVPCDCKZCOMR-GFBNTZBPSA-N. The full InChI is InChI=1S/C41H64N2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-32-37-41(43-39-35-30-27-31-36-39)40(4-2)42-38-33-28-26-29-34-38/h26-37H,3-25H2,1-2H3/b37-32+,42-40+,43-41+.
What are the key properties of (E)-3-N,4-N-diphenylnonacos-5-ene-3,4-diimine?
(E)-3-N,4-N-diphenylnonacos-5-ene-3,4-diimine has a molecular weight of 584.98 g/mol, XLogP of 14.10, 27 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-diphenylnonacos-5-ene-3,4-diimine is sourced from PubChem (CID 87910560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).