5-N,6-N-bis[2-[(E)-heptacos-3-enyl]phenyl]dodecane-5,6-diimine

C78H136N2 — CID 87875123

IUPAC5-N,6-N-bis[2-[(E)-heptacos-3-enyl]phenyl]dodecane-5,6-diimine
SMILESCCCCCCCCCCCCCCCCCCCCCCC/C=C/CCc1ccccc1/N=C(CCCC)/C(CCCCCC)=N/c1ccccc1CC/C=C/CCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C78H136N2/c1-5-9-13-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-54-56-58-65-73-67-61-63-70-75(73)79-77(69-12-8-4)78(72-60-15-11-7-3)80-76-71-64-62-68-74(76)66-59-57-55-53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-14-10-6-2/h54-57,61-64,67-68,70-71H,5-53,58-60,65-66,69,72H2,1-4H3/b56-54+,57-55+,79-77+,80-78+
InChIKeySCZUUKDWTDZERJ-BTSLILRHSA-N
MW1101.96 g/mol
LogP27.87
Rot. Bonds61

About 5-N,6-N-bis[2-[(E)-heptacos-3-enyl]phenyl]dodecane-5,6-diimine

5-N,6-N-bis[2-[(E)-heptacos-3-enyl]phenyl]dodecane-5,6-diimine (PubChem CID 87875123) has the molecular formula C78H136N2 and a molecular weight of 1101.96 g/mol. Its IUPAC name is 5-N,6-N-bis[2-[(E)-heptacos-3-enyl]phenyl]dodecane-5,6-diimine.

Molecular Properties

Compound Name5-N,6-N-bis[2-[(E)-heptacos-3-enyl]phenyl]dodecane-5,6-diimine
PubChem CID87875123
Molecular FormulaC78H136N2
Molecular Weight1101.96 g/mol
Exact Mass1101.07
IUPAC Name5-N,6-N-bis[2-[(E)-heptacos-3-enyl]phenyl]dodecane-5,6-diimine
SMILESCCCCCCCCCCCCCCCCCCCCCCC/C=C/CCc1ccccc1/N=C(CCCC)/C(CCCCCC)=N/c1ccccc1CC/C=C/CCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C78H136N2/c1-5-9-13-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-54-56-58-65-73-67-61-63-70-75(73)79-77(69-12-8-4)78(72-60-15-11-7-3)80-76-71-64-62-68-74(76)66-59-57-55-53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-14-10-6-2/h54-57,61-64,67-68,70-71H,5-53,58-60,65-66,69,72H2,1-4H3/b56-54+,57-55+,79-77+,80-78+
InChIKeySCZUUKDWTDZERJ-BTSLILRHSA-N
XLogP27.87
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds61
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001101.96
LogP ≤ 527.87
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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-N,6-N-bis[2-[(E)-heptacos-3-enyl]phenyl]dodecane-5,6-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-heptacos-3-enylphenyl)henicosane-5,6-diimine;palladium
CID 87910993
5-N,6-N-bis[2-[(E)-nonacos-3-enyl]phenyl]octadecane-5,6-diimine;palladium(2+)
CID 87875543
5-N,6-N-bis(2-heptacos-3-enylphenyl)decane-5,6-diimine
CID 87911315
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
6-N-(3,5-diethylphenyl)-5-N-(2-dodec-3-enylphenyl)decane-5,6-diimine
CID 87911467
(E)-9-N,10-N-bis[2-[(E)-octacos-4-enyl]phenyl]tetratriacont-11-ene-9,10-diimine
CID 87912196
9-N,10-N-bis(2-octacos-4-enylphenyl)tetratriacont-11-ene-9,10-diimine
CID 87912198
5-N,6-N-bis(2-tetradec-4-enylphenyl)dotriacont-7-ene-5,6-diimine
CID 87911150
5-N,6-N-bis(2-nonacos-4-enylphenyl)triacont-7-ene-5,6-diimine;nickel
CID 87876762
1-N,2-N-bis[2-[(E)-tricos-3-enyl]phenyl]hexane-1,2-diimine
CID 87874635
1-N,2-N-bis(2-tetradec-3-enylphenyl)decane-1,2-diimine
CID 87910782

Frequently Asked Questions

What is the IUPAC name of 5-N,6-N-bis[2-[(E)-heptacos-3-enyl]phenyl]dodecane-5,6-diimine?
The IUPAC name of 5-N,6-N-bis[2-[(E)-heptacos-3-enyl]phenyl]dodecane-5,6-diimine (CID 87875123) is 5-N,6-N-bis[2-[(E)-heptacos-3-enyl]phenyl]dodecane-5,6-diimine.
What is the SMILES notation for 5-N,6-N-bis[2-[(E)-heptacos-3-enyl]phenyl]dodecane-5,6-diimine?
The canonical SMILES for 5-N,6-N-bis[2-[(E)-heptacos-3-enyl]phenyl]dodecane-5,6-diimine is CCCCCCCCCCCCCCCCCCCCCCC/C=C/CCc1ccccc1/N=C(CCCC)/C(CCCCCC)=N/c1ccccc1CC/C=C/CCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 5-N,6-N-bis[2-[(E)-heptacos-3-enyl]phenyl]dodecane-5,6-diimine?
The InChIKey is SCZUUKDWTDZERJ-BTSLILRHSA-N. The full InChI is InChI=1S/C78H136N2/c1-5-9-13-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-54-56-58-65-73-67-61-63-70-75(73)79-77(69-12-8-4)78(72-60-15-11-7-3)80-76-71-64-62-68-74(76)66-59-57-55-53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-14-10-6-2/h54-57,61-64,67-68,70-71H,5-53,58-60,65-66,69,72H2,1-4H3/b56-54+,57-55+,79-77+,80-78+.
What are the key properties of 5-N,6-N-bis[2-[(E)-heptacos-3-enyl]phenyl]dodecane-5,6-diimine?
5-N,6-N-bis[2-[(E)-heptacos-3-enyl]phenyl]dodecane-5,6-diimine has a molecular weight of 1101.96 g/mol, XLogP of 27.87, 61 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-[(E)-heptacos-3-enyl]phenyl]dodecane-5,6-diimine is sourced from PubChem (CID 87875123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).