5-N,6-N-bis(2-octacos-4-ynylphenyl)undecane-5,6-diimine

C79H134N2 — CID 87876706

IUPAC5-N,6-N-bis(2-octacos-4-ynylphenyl)undecane-5,6-diimine
SMILESCCCCCCCCCCCCCCCCCCCCCCCC#CCCCc1ccccc1/N=C(CCCC)/C(CCCCC)=N/c1ccccc1CCCC#CCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C79H134N2/c1-5-9-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-60-66-74-68-62-64-71-76(74)80-78(70-12-8-4)79(73-59-11-7-3)81-77-72-65-63-69-75(77)67-61-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-10-6-2/h62-65,68-69,71-72H,5-52,57-61,66-67,70,73H2,1-4H3/b80-78+,81-79+
InChIKeyGSVCXTHISPZIEW-SLDMIDNOSA-N
MW1111.95 g/mol
LogP27.16
Rot. Bonds58

About 5-N,6-N-bis(2-octacos-4-ynylphenyl)undecane-5,6-diimine

5-N,6-N-bis(2-octacos-4-ynylphenyl)undecane-5,6-diimine (PubChem CID 87876706) has the molecular formula C79H134N2 and a molecular weight of 1111.95 g/mol. Its IUPAC name is 5-N,6-N-bis(2-octacos-4-ynylphenyl)undecane-5,6-diimine.

Molecular Properties

Compound Name5-N,6-N-bis(2-octacos-4-ynylphenyl)undecane-5,6-diimine
PubChem CID87876706
Molecular FormulaC79H134N2
Molecular Weight1111.95 g/mol
Exact Mass1111.05
IUPAC Name5-N,6-N-bis(2-octacos-4-ynylphenyl)undecane-5,6-diimine
SMILESCCCCCCCCCCCCCCCCCCCCCCCC#CCCCc1ccccc1/N=C(CCCC)/C(CCCCC)=N/c1ccccc1CCCC#CCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C79H134N2/c1-5-9-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-60-66-74-68-62-64-71-76(74)80-78(70-12-8-4)79(73-59-11-7-3)81-77-72-65-63-69-75(77)67-61-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-10-6-2/h62-65,68-69,71-72H,5-52,57-61,66-67,70,73H2,1-4H3/b80-78+,81-79+
InChIKeyGSVCXTHISPZIEW-SLDMIDNOSA-N
XLogP27.16
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds58
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001111.95
LogP ≤ 527.16
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'}

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Related Compounds

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
3-N,4-N-bis(2-oct-4-ynylphenyl)octane-3,4-diimine
CID 21033739
5-N,6-N-bis(2-heptacos-4-ynylphenyl)pentadec-7-yne-5,6-diimine;nickel
CID 87912070
1-N,2-N-bis(2-tetracos-4-ynylphenyl)hexane-1,2-diimine;palladium
CID 87912203
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
5-N,6-N-bis(2-tridec-4-enylphenyl)decane-5,6-diimine;nickel
CID 87910797
5-N,6-N-bis[2-[(E)-heptacos-3-enyl]phenyl]dodecane-5,6-diimine
CID 87875123
5-N,6-N-bis[2-[(E)-hept-4-enyl]phenyl]nonadec-7-yne-5,6-diimine
CID 87911352

Frequently Asked Questions

What is the IUPAC name of 5-N,6-N-bis(2-octacos-4-ynylphenyl)undecane-5,6-diimine?
The IUPAC name of 5-N,6-N-bis(2-octacos-4-ynylphenyl)undecane-5,6-diimine (CID 87876706) is 5-N,6-N-bis(2-octacos-4-ynylphenyl)undecane-5,6-diimine.
What is the SMILES notation for 5-N,6-N-bis(2-octacos-4-ynylphenyl)undecane-5,6-diimine?
The canonical SMILES for 5-N,6-N-bis(2-octacos-4-ynylphenyl)undecane-5,6-diimine is CCCCCCCCCCCCCCCCCCCCCCCC#CCCCc1ccccc1/N=C(CCCC)/C(CCCCC)=N/c1ccccc1CCCC#CCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 5-N,6-N-bis(2-octacos-4-ynylphenyl)undecane-5,6-diimine?
The InChIKey is GSVCXTHISPZIEW-SLDMIDNOSA-N. The full InChI is InChI=1S/C79H134N2/c1-5-9-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-60-66-74-68-62-64-71-76(74)80-78(70-12-8-4)79(73-59-11-7-3)81-77-72-65-63-69-75(77)67-61-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-10-6-2/h62-65,68-69,71-72H,5-52,57-61,66-67,70,73H2,1-4H3/b80-78+,81-79+.
What are the key properties of 5-N,6-N-bis(2-octacos-4-ynylphenyl)undecane-5,6-diimine?
5-N,6-N-bis(2-octacos-4-ynylphenyl)undecane-5,6-diimine has a molecular weight of 1111.95 g/mol, XLogP of 27.16, 58 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,6-N-bis(2-octacos-4-ynylphenyl)undecane-5,6-diimine is sourced from PubChem (CID 87876706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).