(E)-9-N,10-N-bis(3,5-dibutylphenyl)triacont-11-ene-9,10-diimine;nickel

C58H98N2Ni — CID 87875887

IUPAC(E)-9-N,10-N-bis(3,5-dibutylphenyl)triacont-11-ene-9,10-diimine;nickel
SMILESCCCCCCCCCCCCCCCCCC/C=C/C(=N\c1cc(CCCC)cc(CCCC)c1)/C(CCCCCCCC)=N/c1cc(CCCC)cc(CCCC)c1.[Ni]
InChIInChI=1S/C58H98N2.Ni/c1-7-13-19-21-23-24-25-26-27-28-29-30-31-32-33-34-36-38-44-58(60-56-49-53(41-17-11-5)46-54(50-56)42-18-12-6)57(43-37-35-22-20-14-8-2)59-55-47-51(39-15-9-3)45-52(48-55)40-16-10-4;/h38,44-50H,7-37,39-43H2,1-6H3;/b44-38+,59-57+,60-58+;
InChIKeyCHGWCPIOEAMCPR-OBYURKQVSA-N
MW882.13 g/mol
LogP19.86
Rot. Bonds40

About (E)-9-N,10-N-bis(3,5-dibutylphenyl)triacont-11-ene-9,10-diimine;nickel

(E)-9-N,10-N-bis(3,5-dibutylphenyl)triacont-11-ene-9,10-diimine;nickel (PubChem CID 87875887) has the molecular formula C58H98N2Ni and a molecular weight of 882.13 g/mol. Its IUPAC name is (E)-9-N,10-N-bis(3,5-dibutylphenyl)triacont-11-ene-9,10-diimine;nickel.

Molecular Properties

Compound Name(E)-9-N,10-N-bis(3,5-dibutylphenyl)triacont-11-ene-9,10-diimine;nickel
PubChem CID87875887
Molecular FormulaC58H98N2Ni
Molecular Weight882.13 g/mol
Exact Mass880.71
IUPAC Name(E)-9-N,10-N-bis(3,5-dibutylphenyl)triacont-11-ene-9,10-diimine;nickel
SMILESCCCCCCCCCCCCCCCCCC/C=C/C(=N\c1cc(CCCC)cc(CCCC)c1)/C(CCCCCCCC)=N/c1cc(CCCC)cc(CCCC)c1.[Ni]
InChIInChI=1S/C58H98N2.Ni/c1-7-13-19-21-23-24-25-26-27-28-29-30-31-32-33-34-36-38-44-58(60-56-49-53(41-17-11-5)46-54(50-56)42-18-12-6)57(43-37-35-22-20-14-8-2)59-55-47-51(39-15-9-3)45-52(48-55)40-16-10-4;/h38,44-50H,7-37,39-43H2,1-6H3;/b44-38+,59-57+,60-58+;
InChIKeyCHGWCPIOEAMCPR-OBYURKQVSA-N
XLogP19.86
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds40
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.13
LogP ≤ 519.86
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)-9-N,10-N-bis(3,5-dibutylphenyl)tritriacont-11-ene-9,10-diimine
CID 87876819
(E)-5-N,6-N-bis(3,5-dipentylphenyl)nonacos-7-ene-5,6-diimine;nickel
CID 87911791
(E)-3-N,4-N-bis(3,5-dibutylphenyl)hexadec-5-ene-3,4-diimine;palladium
CID 87912507
5-N-(3,4-dibutylphenyl)-6-N-(3,5-dipentylphenyl)pentadec-7-ene-5,6-diimine;nickel
CID 87910696
6-N,7-N-bis(3-dodecylphenyl)triacont-8-ene-6,7-diimine;nickel
CID 87912512
(E)-9-N,10-N-bis(3,5-dimethylphenyl)triacont-11-ene-9,10-diimine;nickel
CID 87911593
(E)-7-N-(3,5-diethylphenyl)-8-N-phenylicos-9-ene-7,8-diimine
CID 87911066
5-N,6-N-bis(4-docosylphenyl)hexacos-7-ene-5,6-diimine
CID 87911505
9-N,10-N-bis(3,5-dibutylphenyl)octadecane-9,10-diimine
CID 21033461
6-N,7-N-diphenylpentatriacont-8-ene-6,7-diimine;nickel
CID 87911997
(E)-7-N,8-N-bis(3,4-dipropylphenyl)nonacos-9-ene-7,8-diimine;nickel
CID 87911568
9-N,10-N-bis(3,5-dipentylphenyl)octadecane-9,10-diimine;nickel
CID 87912252

Frequently Asked Questions

What is the IUPAC name of (E)-9-N,10-N-bis(3,5-dibutylphenyl)triacont-11-ene-9,10-diimine;nickel?
The IUPAC name of (E)-9-N,10-N-bis(3,5-dibutylphenyl)triacont-11-ene-9,10-diimine;nickel (CID 87875887) is (E)-9-N,10-N-bis(3,5-dibutylphenyl)triacont-11-ene-9,10-diimine;nickel.
What is the SMILES notation for (E)-9-N,10-N-bis(3,5-dibutylphenyl)triacont-11-ene-9,10-diimine;nickel?
The canonical SMILES for (E)-9-N,10-N-bis(3,5-dibutylphenyl)triacont-11-ene-9,10-diimine;nickel is CCCCCCCCCCCCCCCCCC/C=C/C(=N\c1cc(CCCC)cc(CCCC)c1)/C(CCCCCCCC)=N/c1cc(CCCC)cc(CCCC)c1.[Ni].
What is the InChIKey of (E)-9-N,10-N-bis(3,5-dibutylphenyl)triacont-11-ene-9,10-diimine;nickel?
The InChIKey is CHGWCPIOEAMCPR-OBYURKQVSA-N. The full InChI is InChI=1S/C58H98N2.Ni/c1-7-13-19-21-23-24-25-26-27-28-29-30-31-32-33-34-36-38-44-58(60-56-49-53(41-17-11-5)46-54(50-56)42-18-12-6)57(43-37-35-22-20-14-8-2)59-55-47-51(39-15-9-3)45-52(48-55)40-16-10-4;/h38,44-50H,7-37,39-43H2,1-6H3;/b44-38+,59-57+,60-58+;.
What are the key properties of (E)-9-N,10-N-bis(3,5-dibutylphenyl)triacont-11-ene-9,10-diimine;nickel?
(E)-9-N,10-N-bis(3,5-dibutylphenyl)triacont-11-ene-9,10-diimine;nickel has a molecular weight of 882.13 g/mol, XLogP of 19.86, 40 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(3,5-dibutylphenyl)triacont-11-ene-9,10-diimine;nickel is sourced from PubChem (CID 87875887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).