3-N,4-N-bis(2-oct-4-ynylphenyl)octane-3,4-diimine

C36H48N2 — CID 21033739

IUPAC3-N,4-N-bis(2-oct-4-ynylphenyl)octane-3,4-diimine
SMILESCCCC#CCCCc1ccccc1/N=C(CC)/C(CCCC)=N/c1ccccc1CCCC#CCCC
InChIInChI=1S/C36H48N2/c1-5-9-12-14-16-18-24-31-26-20-22-29-34(31)37-33(8-4)36(28-11-7-3)38-35-30-23-21-27-32(35)25-19-17-15-13-10-6-2/h20-23,26-27,29-30H,5-11,16-19,24-25,28H2,1-4H3/b37-33+,38-36+
InChIKeyQOBZZNGKPBBIEI-HNZGTYCSSA-N
MW508.79 g/mol
LogP10.38
Rot. Bonds15

About 3-N,4-N-bis(2-oct-4-ynylphenyl)octane-3,4-diimine

3-N,4-N-bis(2-oct-4-ynylphenyl)octane-3,4-diimine (PubChem CID 21033739) has the molecular formula C36H48N2 and a molecular weight of 508.79 g/mol. Its IUPAC name is 3-N,4-N-bis(2-oct-4-ynylphenyl)octane-3,4-diimine.

Molecular Properties

Compound Name3-N,4-N-bis(2-oct-4-ynylphenyl)octane-3,4-diimine
PubChem CID21033739
Molecular FormulaC36H48N2
Molecular Weight508.79 g/mol
Exact Mass508.38
IUPAC Name3-N,4-N-bis(2-oct-4-ynylphenyl)octane-3,4-diimine
SMILESCCCC#CCCCc1ccccc1/N=C(CC)/C(CCCC)=N/c1ccccc1CCCC#CCCC
InChIInChI=1S/C36H48N2/c1-5-9-12-14-16-18-24-31-26-20-22-29-34(31)37-33(8-4)36(28-11-7-3)38-35-30-23-21-27-32(35)25-19-17-15-13-10-6-2/h20-23,26-27,29-30H,5-11,16-19,24-25,28H2,1-4H3/b37-33+,38-36+
InChIKeyQOBZZNGKPBBIEI-HNZGTYCSSA-N
XLogP10.38
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.79
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-N,4-N-bis(2-oct-4-ynylphenyl)octane-3,4-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

5-N,6-N-bis(2-octacos-4-ynylphenyl)undecane-5,6-diimine
CID 87876706
5-N,6-N-bis(2-octadec-4-ynylphenyl)dodecane-5,6-diimine;nickel
CID 87876009
5-N,6-N-bis(2-octacos-4-ynylphenyl)undecane-5,6-diimine;nickel
CID 87876705
5-N,6-N-bis(2-hexacos-3-ynylphenyl)undecane-5,6-diimine
CID 87875951
5-N,6-N-bis(2-heptacos-4-ynylphenyl)pentadec-7-yne-5,6-diimine;nickel
CID 87912070
1-N,2-N-bis(2-hept-4-ynylphenyl)hexane-1,2-diimine
CID 87912018
1-N,2-N-bis(2-tetracos-4-ynylphenyl)hexane-1,2-diimine;palladium
CID 87912203
4-N-(2-but-3-ynylphenyl)-3-N-(3,5-dipentylphenyl)octane-3,4-diimine
CID 87875304
5-N,6-N-bis(2-tridec-4-enylphenyl)decane-5,6-diimine;nickel
CID 87910797
1-N,2-N-bis(2-tridec-4-ynylphenyl)hexane-1,2-diimine;nickel
CID 87875299
5-N,6-N-bis(2-heptacos-3-enylphenyl)henicosane-5,6-diimine;palladium
CID 87910993
5-N,6-N-bis(2-hexadec-4-enylphenyl)undecane-5,6-diimine;nickel
CID 87876442

Frequently Asked Questions

What is the IUPAC name of 3-N,4-N-bis(2-oct-4-ynylphenyl)octane-3,4-diimine?
The IUPAC name of 3-N,4-N-bis(2-oct-4-ynylphenyl)octane-3,4-diimine (CID 21033739) is 3-N,4-N-bis(2-oct-4-ynylphenyl)octane-3,4-diimine.
What is the SMILES notation for 3-N,4-N-bis(2-oct-4-ynylphenyl)octane-3,4-diimine?
The canonical SMILES for 3-N,4-N-bis(2-oct-4-ynylphenyl)octane-3,4-diimine is CCCC#CCCCc1ccccc1/N=C(CC)/C(CCCC)=N/c1ccccc1CCCC#CCCC.
What is the InChIKey of 3-N,4-N-bis(2-oct-4-ynylphenyl)octane-3,4-diimine?
The InChIKey is QOBZZNGKPBBIEI-HNZGTYCSSA-N. The full InChI is InChI=1S/C36H48N2/c1-5-9-12-14-16-18-24-31-26-20-22-29-34(31)37-33(8-4)36(28-11-7-3)38-35-30-23-21-27-32(35)25-19-17-15-13-10-6-2/h20-23,26-27,29-30H,5-11,16-19,24-25,28H2,1-4H3/b37-33+,38-36+.
What are the key properties of 3-N,4-N-bis(2-oct-4-ynylphenyl)octane-3,4-diimine?
3-N,4-N-bis(2-oct-4-ynylphenyl)octane-3,4-diimine has a molecular weight of 508.79 g/mol, XLogP of 10.38, 15 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(2-oct-4-ynylphenyl)octane-3,4-diimine is sourced from PubChem (CID 21033739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).