5-N,6-N-bis(4-docosylphenyl)hexacos-7-ene-5,6-diimine

C82H146N2 — CID 87911505

IUPAC5-N,6-N-bis(4-docosylphenyl)hexacos-7-ene-5,6-diimine
SMILESCCCCCCCCCCCCCCCCCCC=CC(=N\c1ccc(CCCCCCCCCCCCCCCCCCCCCC)cc1)/C(CCCC)=N/c1ccc(CCCCCCCCCCCCCCCCCCCCCC)cc1
InChIInChI=1S/C82H146N2/c1-5-9-13-16-19-22-25-28-31-34-37-39-41-44-47-50-53-56-59-62-65-77-69-73-79(74-70-77)83-81(67-12-8-4)82(68-64-61-58-55-52-49-46-43-36-33-30-27-24-21-18-15-11-7-3)84-80-75-71-78(72-76-80)66-63-60-57-54-51-48-45-42-40-38-35-32-29-26-23-20-17-14-10-6-2/h64,68-76H,5-63,65-67H2,1-4H3/b68-64?,83-81+,84-82+
InChIKeyGTMUQKGOROZCPI-BCVJTDCQSA-N
MW1160.08 g/mol
LogP29.66
Rot. Bonds66

About 5-N,6-N-bis(4-docosylphenyl)hexacos-7-ene-5,6-diimine

5-N,6-N-bis(4-docosylphenyl)hexacos-7-ene-5,6-diimine (PubChem CID 87911505) has the molecular formula C82H146N2 and a molecular weight of 1160.08 g/mol. Its IUPAC name is 5-N,6-N-bis(4-docosylphenyl)hexacos-7-ene-5,6-diimine.

Molecular Properties

Compound Name5-N,6-N-bis(4-docosylphenyl)hexacos-7-ene-5,6-diimine
PubChem CID87911505
Molecular FormulaC82H146N2
Molecular Weight1160.08 g/mol
Exact Mass1159.15
IUPAC Name5-N,6-N-bis(4-docosylphenyl)hexacos-7-ene-5,6-diimine
SMILESCCCCCCCCCCCCCCCCCCC=CC(=N\c1ccc(CCCCCCCCCCCCCCCCCCCCCC)cc1)/C(CCCC)=N/c1ccc(CCCCCCCCCCCCCCCCCCCCCC)cc1
InChIInChI=1S/C82H146N2/c1-5-9-13-16-19-22-25-28-31-34-37-39-41-44-47-50-53-56-59-62-65-77-69-73-79(74-70-77)83-81(67-12-8-4)82(68-64-61-58-55-52-49-46-43-36-33-30-27-24-21-18-15-11-7-3)84-80-75-71-78(72-76-80)66-63-60-57-54-51-48-45-42-40-38-35-32-29-26-23-20-17-14-10-6-2/h64,68-76H,5-63,65-67H2,1-4H3/b68-64?,83-81+,84-82+
InChIKeyGTMUQKGOROZCPI-BCVJTDCQSA-N
XLogP29.66
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds66
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001160.08
LogP ≤ 529.66
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'}

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Related Compounds

(E)-5-N,6-N-bis(3,5-dipentylphenyl)nonacos-7-ene-5,6-diimine;nickel
CID 87911791
(E)-5-N,6-N-diphenyltriacont-7-ene-5,6-diimine
CID 21033841
(E)-5-N,6-N-diphenyloctadec-7-ene-5,6-diimine;nickel
CID 87911566
(Z)-4-N,5-N-bis(4-heptadecylphenyl)tridec-2-ene-4,5-diimine
CID 87910715
(Z)-4-N,5-N-bis(4-heptadecylphenyl)tridec-2-ene-4,5-diimine;nickel
CID 87910714
(E)-9-N,10-N-bis(3,5-dibutylphenyl)tritriacont-11-ene-9,10-diimine
CID 87876819
6-N,7-N-bis(3-dodecylphenyl)triacont-8-ene-6,7-diimine;nickel
CID 87912512
5-N,6-N-bis(4-tricosylphenyl)decane-5,6-diimine
CID 87910659
6-N,7-N-diphenylpentatriacont-8-ene-6,7-diimine;nickel
CID 87911997
9-N,10-N-bis(3,4-dipentylphenyl)nonacos-11-ene-9,10-diimine
CID 87911547
(E)-9-N,10-N-bis(3,4-dipentylphenyl)nonacos-11-ene-9,10-diimine
CID 87911544
5-N-(3,4-dibutylphenyl)-6-N-(3,5-dipentylphenyl)pentadec-7-ene-5,6-diimine;nickel
CID 87910696

Frequently Asked Questions

What is the IUPAC name of 5-N,6-N-bis(4-docosylphenyl)hexacos-7-ene-5,6-diimine?
The IUPAC name of 5-N,6-N-bis(4-docosylphenyl)hexacos-7-ene-5,6-diimine (CID 87911505) is 5-N,6-N-bis(4-docosylphenyl)hexacos-7-ene-5,6-diimine.
What is the SMILES notation for 5-N,6-N-bis(4-docosylphenyl)hexacos-7-ene-5,6-diimine?
The canonical SMILES for 5-N,6-N-bis(4-docosylphenyl)hexacos-7-ene-5,6-diimine is CCCCCCCCCCCCCCCCCCC=CC(=N\c1ccc(CCCCCCCCCCCCCCCCCCCCCC)cc1)/C(CCCC)=N/c1ccc(CCCCCCCCCCCCCCCCCCCCCC)cc1.
What is the InChIKey of 5-N,6-N-bis(4-docosylphenyl)hexacos-7-ene-5,6-diimine?
The InChIKey is GTMUQKGOROZCPI-BCVJTDCQSA-N. The full InChI is InChI=1S/C82H146N2/c1-5-9-13-16-19-22-25-28-31-34-37-39-41-44-47-50-53-56-59-62-65-77-69-73-79(74-70-77)83-81(67-12-8-4)82(68-64-61-58-55-52-49-46-43-36-33-30-27-24-21-18-15-11-7-3)84-80-75-71-78(72-76-80)66-63-60-57-54-51-48-45-42-40-38-35-32-29-26-23-20-17-14-10-6-2/h64,68-76H,5-63,65-67H2,1-4H3/b68-64?,83-81+,84-82+.
What are the key properties of 5-N,6-N-bis(4-docosylphenyl)hexacos-7-ene-5,6-diimine?
5-N,6-N-bis(4-docosylphenyl)hexacos-7-ene-5,6-diimine has a molecular weight of 1160.08 g/mol, XLogP of 29.66, 66 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(4-docosylphenyl)hexacos-7-ene-5,6-diimine is sourced from PubChem (CID 87911505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).