(E)-9-N,10-N-bis[2-[(E)-octacos-4-enyl]phenyl]tetratriacont-11-ene-9,10-diimine

C102H182N2 — CID 87912196

IUPAC(E)-9-N,10-N-bis[2-[(E)-octacos-4-enyl]phenyl]tetratriacont-11-ene-9,10-diimine
SMILESCCCCCCCCCCCCCCCCCCCCCC/C=C/C(=N\c1ccccc1CCC/C=C/CCCCCCCCCCCCCCCCCCCCCCC)/C(CCCCCCCC)=N/c1ccccc1CCC/C=C/CCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C102H182N2/c1-5-9-13-17-21-24-27-30-33-36-39-42-45-47-49-51-53-56-59-62-65-68-71-74-77-81-89-97-91-85-87-93-99(97)103-101(95-83-79-20-16-12-8-4)102(96-84-80-76-73-70-67-64-61-58-55-44-41-38-35-32-29-26-23-19-15-11-7-3)104-100-94-88-86-92-98(100)90-82-78-75-72-69-66-63-60-57-54-52-50-48-46-43-40-37-34-31-28-25-22-18-14-10-6-2/h71-72,74-75,84-88,91-94,96H,5-70,73,76-83,89-90,95H2,1-4H3/b74-71+,75-72+,96-84+,103-101+,104-102+
InChIKeyHJEUQOHSSDKGRX-ZYGBNRNOSA-N
MW1436.59 g/mol
LogP37.01
Rot. Bonds84

About (E)-9-N,10-N-bis[2-[(E)-octacos-4-enyl]phenyl]tetratriacont-11-ene-9,10-diimine

(E)-9-N,10-N-bis[2-[(E)-octacos-4-enyl]phenyl]tetratriacont-11-ene-9,10-diimine (PubChem CID 87912196) has the molecular formula C102H182N2 and a molecular weight of 1436.59 g/mol. Its IUPAC name is (E)-9-N,10-N-bis[2-[(E)-octacos-4-enyl]phenyl]tetratriacont-11-ene-9,10-diimine.

Molecular Properties

Compound Name(E)-9-N,10-N-bis[2-[(E)-octacos-4-enyl]phenyl]tetratriacont-11-ene-9,10-diimine
PubChem CID87912196
Molecular FormulaC102H182N2
Molecular Weight1436.59 g/mol
Exact Mass1435.43
IUPAC Name(E)-9-N,10-N-bis[2-[(E)-octacos-4-enyl]phenyl]tetratriacont-11-ene-9,10-diimine
SMILESCCCCCCCCCCCCCCCCCCCCCC/C=C/C(=N\c1ccccc1CCC/C=C/CCCCCCCCCCCCCCCCCCCCCCC)/C(CCCCCCCC)=N/c1ccccc1CCC/C=C/CCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C102H182N2/c1-5-9-13-17-21-24-27-30-33-36-39-42-45-47-49-51-53-56-59-62-65-68-71-74-77-81-89-97-91-85-87-93-99(97)103-101(95-83-79-20-16-12-8-4)102(96-84-80-76-73-70-67-64-61-58-55-44-41-38-35-32-29-26-23-19-15-11-7-3)104-100-94-88-86-92-98(100)90-82-78-75-72-69-66-63-60-57-54-52-50-48-46-43-40-37-34-31-28-25-22-18-14-10-6-2/h71-72,74-75,84-88,91-94,96H,5-70,73,76-83,89-90,95H2,1-4H3/b74-71+,75-72+,96-84+,103-101+,104-102+
InChIKeyHJEUQOHSSDKGRX-ZYGBNRNOSA-N
XLogP37.01
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds84
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001436.59
LogP ≤ 537.01
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 (E)-9-N,10-N-bis[2-[(E)-octacos-4-enyl]phenyl]tetratriacont-11-ene-9,10-diimine with MolForge

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Related Compounds

9-N,10-N-bis(2-octacos-4-enylphenyl)tetratriacont-11-ene-9,10-diimine
CID 87912198
(E)-6-N,7-N-bis[2-[(E)-heptadec-4-enyl]phenyl]dodec-4-ene-6,7-diimine
CID 87911643
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
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-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-heptadec-4-enylphenyl)dodec-7-yne-5,6-diimine;nickel
CID 87911853
6-N,7-N-diphenylpentatriacont-8-ene-6,7-diimine;nickel
CID 87911997

Frequently Asked Questions

What is the IUPAC name of (E)-9-N,10-N-bis[2-[(E)-octacos-4-enyl]phenyl]tetratriacont-11-ene-9,10-diimine?
The IUPAC name of (E)-9-N,10-N-bis[2-[(E)-octacos-4-enyl]phenyl]tetratriacont-11-ene-9,10-diimine (CID 87912196) is (E)-9-N,10-N-bis[2-[(E)-octacos-4-enyl]phenyl]tetratriacont-11-ene-9,10-diimine.
What is the SMILES notation for (E)-9-N,10-N-bis[2-[(E)-octacos-4-enyl]phenyl]tetratriacont-11-ene-9,10-diimine?
The canonical SMILES for (E)-9-N,10-N-bis[2-[(E)-octacos-4-enyl]phenyl]tetratriacont-11-ene-9,10-diimine is CCCCCCCCCCCCCCCCCCCCCC/C=C/C(=N\c1ccccc1CCC/C=C/CCCCCCCCCCCCCCCCCCCCCCC)/C(CCCCCCCC)=N/c1ccccc1CCC/C=C/CCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (E)-9-N,10-N-bis[2-[(E)-octacos-4-enyl]phenyl]tetratriacont-11-ene-9,10-diimine?
The InChIKey is HJEUQOHSSDKGRX-ZYGBNRNOSA-N. The full InChI is InChI=1S/C102H182N2/c1-5-9-13-17-21-24-27-30-33-36-39-42-45-47-49-51-53-56-59-62-65-68-71-74-77-81-89-97-91-85-87-93-99(97)103-101(95-83-79-20-16-12-8-4)102(96-84-80-76-73-70-67-64-61-58-55-44-41-38-35-32-29-26-23-19-15-11-7-3)104-100-94-88-86-92-98(100)90-82-78-75-72-69-66-63-60-57-54-52-50-48-46-43-40-37-34-31-28-25-22-18-14-10-6-2/h71-72,74-75,84-88,91-94,96H,5-70,73,76-83,89-90,95H2,1-4H3/b74-71+,75-72+,96-84+,103-101+,104-102+.
What are the key properties of (E)-9-N,10-N-bis[2-[(E)-octacos-4-enyl]phenyl]tetratriacont-11-ene-9,10-diimine?
(E)-9-N,10-N-bis[2-[(E)-octacos-4-enyl]phenyl]tetratriacont-11-ene-9,10-diimine has a molecular weight of 1436.59 g/mol, XLogP of 37.01, 84 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-9-N,10-N-bis[2-[(E)-octacos-4-enyl]phenyl]tetratriacont-11-ene-9,10-diimine is sourced from PubChem (CID 87912196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).