5-N,6-N-bis(2-nonacos-4-enylphenyl)triacont-7-ene-5,6-diimine;nickel

C100H178N2Ni — CID 87876762

IUPAC5-N,6-N-bis(2-nonacos-4-enylphenyl)triacont-7-ene-5,6-diimine;nickel
SMILESCCCCCCCCCCCCCCCCCCCCCCC=CC(=N\c1ccccc1CCCC=CCCCCCCCCCCCCCCCCCCCCCCCC)/C(CCCC)=N/c1ccccc1CCCC=CCCCCCCCCCCCCCCCCCCCCCCCC.[Ni]
InChIInChI=1S/C100H178N2.Ni/c1-5-9-13-16-19-22-25-28-31-34-37-40-43-45-47-49-51-53-56-59-62-65-68-71-74-77-80-87-95-89-83-85-92-97(95)101-99(91-12-8-4)100(94-82-79-76-73-70-67-64-61-58-55-42-39-36-33-30-27-24-21-18-15-11-7-3)102-98-93-86-84-90-96(98)88-81-78-75-72-69-66-63-60-57-54-52-50-48-46-44-41-38-35-32-29-26-23-20-17-14-10-6-2;/h71-72,74-75,82-86,89-90,92-94H,5-70,73,76-81,87-88,91H2,1-4H3;/b74-71?,75-72?,94-82?,101-99+,102-100+;
InChIKeyVFEVLXSKKLNQRL-XEPVUKNXSA-N
MW1467.23 g/mol
LogP36.23
Rot. Bonds82

About 5-N,6-N-bis(2-nonacos-4-enylphenyl)triacont-7-ene-5,6-diimine;nickel

5-N,6-N-bis(2-nonacos-4-enylphenyl)triacont-7-ene-5,6-diimine;nickel (PubChem CID 87876762) has the molecular formula C100H178N2Ni and a molecular weight of 1467.23 g/mol. Its IUPAC name is 5-N,6-N-bis(2-nonacos-4-enylphenyl)triacont-7-ene-5,6-diimine;nickel.

Molecular Properties

Compound Name5-N,6-N-bis(2-nonacos-4-enylphenyl)triacont-7-ene-5,6-diimine;nickel
PubChem CID87876762
Molecular FormulaC100H178N2Ni
Molecular Weight1467.23 g/mol
Exact Mass1465.33
IUPAC Name5-N,6-N-bis(2-nonacos-4-enylphenyl)triacont-7-ene-5,6-diimine;nickel
SMILESCCCCCCCCCCCCCCCCCCCCCCC=CC(=N\c1ccccc1CCCC=CCCCCCCCCCCCCCCCCCCCCCCCC)/C(CCCC)=N/c1ccccc1CCCC=CCCCCCCCCCCCCCCCCCCCCCCCC.[Ni]
InChIInChI=1S/C100H178N2.Ni/c1-5-9-13-16-19-22-25-28-31-34-37-40-43-45-47-49-51-53-56-59-62-65-68-71-74-77-80-87-95-89-83-85-92-97(95)101-99(91-12-8-4)100(94-82-79-76-73-70-67-64-61-58-55-42-39-36-33-30-27-24-21-18-15-11-7-3)102-98-93-86-84-90-96(98)88-81-78-75-72-69-66-63-60-57-54-52-50-48-46-44-41-38-35-32-29-26-23-20-17-14-10-6-2;/h71-72,74-75,82-86,89-90,92-94H,5-70,73,76-81,87-88,91H2,1-4H3;/b74-71?,75-72?,94-82?,101-99+,102-100+;
InChIKeyVFEVLXSKKLNQRL-XEPVUKNXSA-N
XLogP36.23
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds82
Heavy Atoms103
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001467.23
LogP ≤ 536.23
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-tetradec-4-enylphenyl)dotriacont-7-ene-5,6-diimine
CID 87911150
(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
(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-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
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
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)henicosane-5,6-diimine;palladium
CID 87910993
5-N,6-N-bis(2-heptadec-4-enylphenyl)dodec-7-yne-5,6-diimine;nickel
CID 87911853
(E)-5-N,6-N-diphenyloctadec-7-ene-5,6-diimine;nickel
CID 87911566

Frequently Asked Questions

What is the IUPAC name of 5-N,6-N-bis(2-nonacos-4-enylphenyl)triacont-7-ene-5,6-diimine;nickel?
The IUPAC name of 5-N,6-N-bis(2-nonacos-4-enylphenyl)triacont-7-ene-5,6-diimine;nickel (CID 87876762) is 5-N,6-N-bis(2-nonacos-4-enylphenyl)triacont-7-ene-5,6-diimine;nickel.
What is the SMILES notation for 5-N,6-N-bis(2-nonacos-4-enylphenyl)triacont-7-ene-5,6-diimine;nickel?
The canonical SMILES for 5-N,6-N-bis(2-nonacos-4-enylphenyl)triacont-7-ene-5,6-diimine;nickel is CCCCCCCCCCCCCCCCCCCCCCC=CC(=N\c1ccccc1CCCC=CCCCCCCCCCCCCCCCCCCCCCCCC)/C(CCCC)=N/c1ccccc1CCCC=CCCCCCCCCCCCCCCCCCCCCCCCC.[Ni].
What is the InChIKey of 5-N,6-N-bis(2-nonacos-4-enylphenyl)triacont-7-ene-5,6-diimine;nickel?
The InChIKey is VFEVLXSKKLNQRL-XEPVUKNXSA-N. The full InChI is InChI=1S/C100H178N2.Ni/c1-5-9-13-16-19-22-25-28-31-34-37-40-43-45-47-49-51-53-56-59-62-65-68-71-74-77-80-87-95-89-83-85-92-97(95)101-99(91-12-8-4)100(94-82-79-76-73-70-67-64-61-58-55-42-39-36-33-30-27-24-21-18-15-11-7-3)102-98-93-86-84-90-96(98)88-81-78-75-72-69-66-63-60-57-54-52-50-48-46-44-41-38-35-32-29-26-23-20-17-14-10-6-2;/h71-72,74-75,82-86,89-90,92-94H,5-70,73,76-81,87-88,91H2,1-4H3;/b74-71?,75-72?,94-82?,101-99+,102-100+;.
What are the key properties of 5-N,6-N-bis(2-nonacos-4-enylphenyl)triacont-7-ene-5,6-diimine;nickel?
5-N,6-N-bis(2-nonacos-4-enylphenyl)triacont-7-ene-5,6-diimine;nickel has a molecular weight of 1467.23 g/mol, XLogP of 36.23, 82 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-nonacos-4-enylphenyl)triacont-7-ene-5,6-diimine;nickel is sourced from PubChem (CID 87876762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).