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

C46H74N2Ni — CID 87911593

IUPAC(E)-9-N,10-N-bis(3,5-dimethylphenyl)triacont-11-ene-9,10-diimine;nickel
SMILESCCCCCCCCCCCCCCCCCC/C=C/C(=N\c1cc(C)cc(C)c1)/C(CCCCCCCC)=N/c1cc(C)cc(C)c1.[Ni]
InChIInChI=1S/C46H74N2.Ni/c1-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-46(48-44-37-41(5)34-42(6)38-44)45(31-29-27-14-12-10-8-2)47-43-35-39(3)33-40(4)36-43;/h30,32-38H,7-29,31H2,1-6H3;/b32-30+,47-45+,48-46+;
InChIKeyDAIMWRDFFIWHEM-AUHLXHKTSA-N
MW713.81 g/mol
LogP15.72
Rot. Bonds28

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

(E)-9-N,10-N-bis(3,5-dimethylphenyl)triacont-11-ene-9,10-diimine;nickel (PubChem CID 87911593) has the molecular formula C46H74N2Ni and a molecular weight of 713.81 g/mol. Its IUPAC name is (E)-9-N,10-N-bis(3,5-dimethylphenyl)triacont-11-ene-9,10-diimine;nickel.

Molecular Properties

Compound Name(E)-9-N,10-N-bis(3,5-dimethylphenyl)triacont-11-ene-9,10-diimine;nickel
PubChem CID87911593
Molecular FormulaC46H74N2Ni
Molecular Weight713.81 g/mol
Exact Mass712.52
IUPAC Name(E)-9-N,10-N-bis(3,5-dimethylphenyl)triacont-11-ene-9,10-diimine;nickel
SMILESCCCCCCCCCCCCCCCCCC/C=C/C(=N\c1cc(C)cc(C)c1)/C(CCCCCCCC)=N/c1cc(C)cc(C)c1.[Ni]
InChIInChI=1S/C46H74N2.Ni/c1-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-46(48-44-37-41(5)34-42(6)38-44)45(31-29-27-14-12-10-8-2)47-43-35-39(3)33-40(4)36-43;/h30,32-38H,7-29,31H2,1-6H3;/b32-30+,47-45+,48-46+;
InChIKeyDAIMWRDFFIWHEM-AUHLXHKTSA-N
XLogP15.72
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.81
LogP ≤ 515.72
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

(Z)-4-N,5-N-bis(3,5-dimethylphenyl)undec-2-ene-4,5-diimine
CID 87912225
(E)-9-N,10-N-bis(3,5-dibutylphenyl)triacont-11-ene-9,10-diimine;nickel
CID 87875887
(E)-9-N,10-N-bis(3,5-dibutylphenyl)tritriacont-11-ene-9,10-diimine
CID 87876819
6-N,7-N-diphenylpentatriacont-8-ene-6,7-diimine;nickel
CID 87911997
(E)-5-N,6-N-bis(3,5-dipentylphenyl)nonacos-7-ene-5,6-diimine;nickel
CID 87911791
(E)-5-N,6-N-diphenyloctadec-7-ene-5,6-diimine;nickel
CID 87911566
6-N,7-N-bis(3,5-dimethylphenyl)nonacosane-6,7-diimine
CID 87911673
(E)-5-N,6-N-bis(3,4-dimethylphenyl)docos-7-ene-5,6-diimine
CID 87912051
(E)-7-N-(3,5-diethylphenyl)-8-N-phenylicos-9-ene-7,8-diimine
CID 87911066
(E)-7-N,8-N-bis(3,4-dipropylphenyl)nonacos-9-ene-7,8-diimine;nickel
CID 87911568
(E)-5-N,6-N-bis(3,4-dimethylphenyl)docos-7-ene-5,6-diimine;palladium
CID 87912050
(E)-5-N,6-N-diphenyltriacont-7-ene-5,6-diimine
CID 21033841

Frequently Asked Questions

What is the IUPAC name of (E)-9-N,10-N-bis(3,5-dimethylphenyl)triacont-11-ene-9,10-diimine;nickel?
The IUPAC name of (E)-9-N,10-N-bis(3,5-dimethylphenyl)triacont-11-ene-9,10-diimine;nickel (CID 87911593) is (E)-9-N,10-N-bis(3,5-dimethylphenyl)triacont-11-ene-9,10-diimine;nickel.
What is the SMILES notation for (E)-9-N,10-N-bis(3,5-dimethylphenyl)triacont-11-ene-9,10-diimine;nickel?
The canonical SMILES for (E)-9-N,10-N-bis(3,5-dimethylphenyl)triacont-11-ene-9,10-diimine;nickel is CCCCCCCCCCCCCCCCCC/C=C/C(=N\c1cc(C)cc(C)c1)/C(CCCCCCCC)=N/c1cc(C)cc(C)c1.[Ni].
What is the InChIKey of (E)-9-N,10-N-bis(3,5-dimethylphenyl)triacont-11-ene-9,10-diimine;nickel?
The InChIKey is DAIMWRDFFIWHEM-AUHLXHKTSA-N. The full InChI is InChI=1S/C46H74N2.Ni/c1-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-46(48-44-37-41(5)34-42(6)38-44)45(31-29-27-14-12-10-8-2)47-43-35-39(3)33-40(4)36-43;/h30,32-38H,7-29,31H2,1-6H3;/b32-30+,47-45+,48-46+;.
What are the key properties of (E)-9-N,10-N-bis(3,5-dimethylphenyl)triacont-11-ene-9,10-diimine;nickel?
(E)-9-N,10-N-bis(3,5-dimethylphenyl)triacont-11-ene-9,10-diimine;nickel has a molecular weight of 713.81 g/mol, XLogP of 15.72, 28 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-dimethylphenyl)triacont-11-ene-9,10-diimine;nickel is sourced from PubChem (CID 87911593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).