1-N,2-N-bis[2-[(E)-tricos-3-enyl]phenyl]hexane-1,2-diimine

C64H108N2 — CID 87874635

IUPAC1-N,2-N-bis[2-[(E)-tricos-3-enyl]phenyl]hexane-1,2-diimine
SMILESCCCCCCCCCCCCCCCCCCC/C=C/CCc1ccccc1/N=C/C(CCCC)=N/c1ccccc1CC/C=C/CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C64H108N2/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-52-60-54-48-50-57-63(60)65-59-62(56-9-6-3)66-64-58-51-49-55-61(64)53-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h42-45,48-51,54-55,57-59H,4-41,46-47,52-53,56H2,1-3H3/b44-42+,45-43+,65-59+,66-62+
InChIKeyVYJDBPMPPYOOOP-DNMRSHDESA-N
MW905.58 g/mol
LogP22.41
Rot. Bonds48

About 1-N,2-N-bis[2-[(E)-tricos-3-enyl]phenyl]hexane-1,2-diimine

1-N,2-N-bis[2-[(E)-tricos-3-enyl]phenyl]hexane-1,2-diimine (PubChem CID 87874635) has the molecular formula C64H108N2 and a molecular weight of 905.58 g/mol. Its IUPAC name is 1-N,2-N-bis[2-[(E)-tricos-3-enyl]phenyl]hexane-1,2-diimine.

Molecular Properties

Compound Name1-N,2-N-bis[2-[(E)-tricos-3-enyl]phenyl]hexane-1,2-diimine
PubChem CID87874635
Molecular FormulaC64H108N2
Molecular Weight905.58 g/mol
Exact Mass904.85
IUPAC Name1-N,2-N-bis[2-[(E)-tricos-3-enyl]phenyl]hexane-1,2-diimine
SMILESCCCCCCCCCCCCCCCCCCC/C=C/CCc1ccccc1/N=C/C(CCCC)=N/c1ccccc1CC/C=C/CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C64H108N2/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-52-60-54-48-50-57-63(60)65-59-62(56-9-6-3)66-64-58-51-49-55-61(64)53-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h42-45,48-51,54-55,57-59H,4-41,46-47,52-53,56H2,1-3H3/b44-42+,45-43+,65-59+,66-62+
InChIKeyVYJDBPMPPYOOOP-DNMRSHDESA-N
XLogP22.41
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds48
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.58
LogP ≤ 522.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-N,2-N-bis(2-heptacos-3-enylphenyl)heptane-1,2-diimine
CID 87911177
1-N,2-N-bis(2-tetradec-3-enylphenyl)decane-1,2-diimine
CID 87910782
1-N,2-N-bis[2-[(E)-dodec-4-enyl]phenyl]hexane-1,2-diimine;nickel
CID 87911160
1-N,2-N-bis(2-hex-3-enylphenyl)hexane-1,2-diimine
CID 173191350
5-N,6-N-bis(2-heptacos-3-enylphenyl)decane-5,6-diimine
CID 87911315
5-N,6-N-bis[2-[(E)-heptacos-3-enyl]phenyl]dodecane-5,6-diimine
CID 87875123
1-N,2-N-bis(2-tetracos-4-ynylphenyl)hexane-1,2-diimine;palladium
CID 87912203
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
1-N,2-N-bis(2-tridec-4-ynylphenyl)hexane-1,2-diimine;nickel
CID 87875299
1-N,2-N-bis(2-hept-4-ynylphenyl)hexane-1,2-diimine
CID 87912018
5-N,6-N-bis(2-tridec-4-enylphenyl)decane-5,6-diimine;nickel
CID 87910797

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis[2-[(E)-tricos-3-enyl]phenyl]hexane-1,2-diimine?
The IUPAC name of 1-N,2-N-bis[2-[(E)-tricos-3-enyl]phenyl]hexane-1,2-diimine (CID 87874635) is 1-N,2-N-bis[2-[(E)-tricos-3-enyl]phenyl]hexane-1,2-diimine.
What is the SMILES notation for 1-N,2-N-bis[2-[(E)-tricos-3-enyl]phenyl]hexane-1,2-diimine?
The canonical SMILES for 1-N,2-N-bis[2-[(E)-tricos-3-enyl]phenyl]hexane-1,2-diimine is CCCCCCCCCCCCCCCCCCC/C=C/CCc1ccccc1/N=C/C(CCCC)=N/c1ccccc1CC/C=C/CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-N,2-N-bis[2-[(E)-tricos-3-enyl]phenyl]hexane-1,2-diimine?
The InChIKey is VYJDBPMPPYOOOP-DNMRSHDESA-N. The full InChI is InChI=1S/C64H108N2/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-52-60-54-48-50-57-63(60)65-59-62(56-9-6-3)66-64-58-51-49-55-61(64)53-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h42-45,48-51,54-55,57-59H,4-41,46-47,52-53,56H2,1-3H3/b44-42+,45-43+,65-59+,66-62+.
What are the key properties of 1-N,2-N-bis[2-[(E)-tricos-3-enyl]phenyl]hexane-1,2-diimine?
1-N,2-N-bis[2-[(E)-tricos-3-enyl]phenyl]hexane-1,2-diimine has a molecular weight of 905.58 g/mol, XLogP of 22.41, 48 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-bis[2-[(E)-tricos-3-enyl]phenyl]hexane-1,2-diimine is sourced from PubChem (CID 87874635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).