5-N,6-N-bis(2-heptacos-3-enylphenyl)decane-5,6-diimine

C76H132N2 — CID 87911315

IUPAC5-N,6-N-bis(2-heptacos-3-enylphenyl)decane-5,6-diimine
SMILESCCCCCCCCCCCCCCCCCCCCCCCC=CCCc1ccccc1/N=C(CCCC)/C(CCCC)=N/c1ccccc1CCC=CCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C76H132N2/c1-5-9-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-63-71-65-59-61-69-73(71)77-75(67-11-7-3)76(68-12-8-4)78-74-70-62-60-66-72(74)64-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-10-6-2/h53-56,59-62,65-66,69-70H,5-52,57-58,63-64,67-68H2,1-4H3/b55-53?,56-54?,77-75+,78-76+
InChIKeyHAVDBUICGQJHHL-MIADLTPHSA-N
MW1073.91 g/mol
LogP27.09
Rot. Bonds59

About 5-N,6-N-bis(2-heptacos-3-enylphenyl)decane-5,6-diimine

5-N,6-N-bis(2-heptacos-3-enylphenyl)decane-5,6-diimine (PubChem CID 87911315) has the molecular formula C76H132N2 and a molecular weight of 1073.91 g/mol. Its IUPAC name is 5-N,6-N-bis(2-heptacos-3-enylphenyl)decane-5,6-diimine.

Molecular Properties

Compound Name5-N,6-N-bis(2-heptacos-3-enylphenyl)decane-5,6-diimine
PubChem CID87911315
Molecular FormulaC76H132N2
Molecular Weight1073.91 g/mol
Exact Mass1073.04
IUPAC Name5-N,6-N-bis(2-heptacos-3-enylphenyl)decane-5,6-diimine
SMILESCCCCCCCCCCCCCCCCCCCCCCCC=CCCc1ccccc1/N=C(CCCC)/C(CCCC)=N/c1ccccc1CCC=CCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C76H132N2/c1-5-9-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-63-71-65-59-61-69-73(71)77-75(67-11-7-3)76(68-12-8-4)78-74-70-62-60-66-72(74)64-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-10-6-2/h53-56,59-62,65-66,69-70H,5-52,57-58,63-64,67-68H2,1-4H3/b55-53?,56-54?,77-75+,78-76+
InChIKeyHAVDBUICGQJHHL-MIADLTPHSA-N
XLogP27.09
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds59
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001073.91
LogP ≤ 527.09
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'}

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Related Compounds

5-N,6-N-bis[2-[(E)-heptacos-3-enyl]phenyl]dodecane-5,6-diimine
CID 87875123
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-tridec-4-enylphenyl)decane-5,6-diimine;nickel
CID 87910797
5-N,6-N-bis(2-hexadec-4-enylphenyl)undecane-5,6-diimine;nickel
CID 87876442
6-N-(3,5-diethylphenyl)-5-N-(2-dodec-3-enylphenyl)decane-5,6-diimine
CID 87911467
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
(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
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-heptacos-3-enylphenyl)decane-5,6-diimine?
The IUPAC name of 5-N,6-N-bis(2-heptacos-3-enylphenyl)decane-5,6-diimine (CID 87911315) is 5-N,6-N-bis(2-heptacos-3-enylphenyl)decane-5,6-diimine.
What is the SMILES notation for 5-N,6-N-bis(2-heptacos-3-enylphenyl)decane-5,6-diimine?
The canonical SMILES for 5-N,6-N-bis(2-heptacos-3-enylphenyl)decane-5,6-diimine is CCCCCCCCCCCCCCCCCCCCCCCC=CCCc1ccccc1/N=C(CCCC)/C(CCCC)=N/c1ccccc1CCC=CCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 5-N,6-N-bis(2-heptacos-3-enylphenyl)decane-5,6-diimine?
The InChIKey is HAVDBUICGQJHHL-MIADLTPHSA-N. The full InChI is InChI=1S/C76H132N2/c1-5-9-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-63-71-65-59-61-69-73(71)77-75(67-11-7-3)76(68-12-8-4)78-74-70-62-60-66-72(74)64-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-10-6-2/h53-56,59-62,65-66,69-70H,5-52,57-58,63-64,67-68H2,1-4H3/b55-53?,56-54?,77-75+,78-76+.
What are the key properties of 5-N,6-N-bis(2-heptacos-3-enylphenyl)decane-5,6-diimine?
5-N,6-N-bis(2-heptacos-3-enylphenyl)decane-5,6-diimine has a molecular weight of 1073.91 g/mol, XLogP of 27.09, 59 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-heptacos-3-enylphenyl)decane-5,6-diimine is sourced from PubChem (CID 87911315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).