nickel;3-N-(4-tridecylphenyl)-2-N-[3-(2-trimethylsilylethyl)phenyl]pentacos-4-ene-2,3-diimine

C55H94N2NiSi — CID 87912146

IUPACnickel;3-N-(4-tridecylphenyl)-2-N-[3-(2-trimethylsilylethyl)phenyl]pentacos-4-ene-2,3-diimine
SMILESCCCCCCCCCCCCCCCCCCCCC=CC(=N\c1ccc(CCCCCCCCCCCCC)cc1)/C(C)=N/c1cccc(CC[Si](C)(C)C)c1.[Ni]
InChIInChI=1S/C55H94N2Si.Ni/c1-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-42-55(50(3)56-54-41-38-40-52(49-54)47-48-58(4,5)6)57-53-45-43-51(44-46-53)39-36-34-32-30-28-18-16-14-12-10-8-2;/h37-38,40-46,49H,7-36,39,47-48H2,1-6H3;/b42-37?,56-50+,57-55+;
InChIKeyXIFZXUBHIBRDBZ-KQMXDQRZSA-N
MW870.15 g/mol
LogP19.27
Rot. Bonds38

About nickel;3-N-(4-tridecylphenyl)-2-N-[3-(2-trimethylsilylethyl)phenyl]pentacos-4-ene-2,3-diimine

nickel;3-N-(4-tridecylphenyl)-2-N-[3-(2-trimethylsilylethyl)phenyl]pentacos-4-ene-2,3-diimine (PubChem CID 87912146) has the molecular formula C55H94N2NiSi and a molecular weight of 870.15 g/mol. Its IUPAC name is nickel;3-N-(4-tridecylphenyl)-2-N-[3-(2-trimethylsilylethyl)phenyl]pentacos-4-ene-2,3-diimine.

Molecular Properties

Compound Namenickel;3-N-(4-tridecylphenyl)-2-N-[3-(2-trimethylsilylethyl)phenyl]pentacos-4-ene-2,3-diimine
PubChem CID87912146
Molecular FormulaC55H94N2NiSi
Molecular Weight870.15 g/mol
Exact Mass868.65
IUPAC Namenickel;3-N-(4-tridecylphenyl)-2-N-[3-(2-trimethylsilylethyl)phenyl]pentacos-4-ene-2,3-diimine
SMILESCCCCCCCCCCCCCCCCCCCCC=CC(=N\c1ccc(CCCCCCCCCCCCC)cc1)/C(C)=N/c1cccc(CC[Si](C)(C)C)c1.[Ni]
InChIInChI=1S/C55H94N2Si.Ni/c1-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-42-55(50(3)56-54-41-38-40-52(49-54)47-48-58(4,5)6)57-53-45-43-51(44-46-53)39-36-34-32-30-28-18-16-14-12-10-8-2;/h37-38,40-46,49H,7-36,39,47-48H2,1-6H3;/b42-37?,56-50+,57-55+;
InChIKeyXIFZXUBHIBRDBZ-KQMXDQRZSA-N
XLogP19.27
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds38
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.15
LogP ≤ 519.27
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze nickel;3-N-(4-tridecylphenyl)-2-N-[3-(2-trimethylsilylethyl)phenyl]pentacos-4-ene-2,3-diimine with MolForge

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Related Compounds

6-N,7-N-bis(3-dodecylphenyl)triacont-8-ene-6,7-diimine;nickel
CID 87912512
(E)-22-N-(3-heptadecylphenyl)-21-N-[3-[(E)-hex-1-enyl]phenyl]hexatetracont-23-ene-21,22-diimine;nickel
CID 87876108
5-N,6-N-bis(4-docosylphenyl)hexacos-7-ene-5,6-diimine
CID 87911505
5-N,6-N-bis[3-(2-trimethylsilylethyl)phenyl]decane-5,6-diimine;nickel
CID 87876556
(E)-1-N,2-N-bis(4-heptylphenyl)heptacos-3-ene-1,2-diimine;nickel
CID 87912400
(E)-1-N,2-N-bis(4-heptadecylphenyl)undec-3-ene-1,2-diimine;nickel
CID 87911170
(E)-5-N,6-N-bis(3,5-dipentylphenyl)nonacos-7-ene-5,6-diimine;nickel
CID 87911791
5-N,6-N-bis(3-nonadecylphenyl)decane-5,6-diimine;nickel
CID 87901125
5-N,6-N-bis(3-octylphenyl)decane-5,6-diimine;nickel
CID 87911468
N-[4-[3-[3-(undecylideneamino)phenyl]propyl]phenyl]undecan-1-imine
CID 67216088
5-N-(3,4-dibutylphenyl)-6-N-(3,5-dipentylphenyl)pentadec-7-ene-5,6-diimine;nickel
CID 87910696
5-N,6-N-bis(3-hexylphenyl)tetradecane-5,6-diimine;nickel
CID 87911240

Frequently Asked Questions

What is the IUPAC name of nickel;3-N-(4-tridecylphenyl)-2-N-[3-(2-trimethylsilylethyl)phenyl]pentacos-4-ene-2,3-diimine?
The IUPAC name of nickel;3-N-(4-tridecylphenyl)-2-N-[3-(2-trimethylsilylethyl)phenyl]pentacos-4-ene-2,3-diimine (CID 87912146) is nickel;3-N-(4-tridecylphenyl)-2-N-[3-(2-trimethylsilylethyl)phenyl]pentacos-4-ene-2,3-diimine.
What is the SMILES notation for nickel;3-N-(4-tridecylphenyl)-2-N-[3-(2-trimethylsilylethyl)phenyl]pentacos-4-ene-2,3-diimine?
The canonical SMILES for nickel;3-N-(4-tridecylphenyl)-2-N-[3-(2-trimethylsilylethyl)phenyl]pentacos-4-ene-2,3-diimine is CCCCCCCCCCCCCCCCCCCCC=CC(=N\c1ccc(CCCCCCCCCCCCC)cc1)/C(C)=N/c1cccc(CC[Si](C)(C)C)c1.[Ni].
What is the InChIKey of nickel;3-N-(4-tridecylphenyl)-2-N-[3-(2-trimethylsilylethyl)phenyl]pentacos-4-ene-2,3-diimine?
The InChIKey is XIFZXUBHIBRDBZ-KQMXDQRZSA-N. The full InChI is InChI=1S/C55H94N2Si.Ni/c1-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-42-55(50(3)56-54-41-38-40-52(49-54)47-48-58(4,5)6)57-53-45-43-51(44-46-53)39-36-34-32-30-28-18-16-14-12-10-8-2;/h37-38,40-46,49H,7-36,39,47-48H2,1-6H3;/b42-37?,56-50+,57-55+;.
What are the key properties of nickel;3-N-(4-tridecylphenyl)-2-N-[3-(2-trimethylsilylethyl)phenyl]pentacos-4-ene-2,3-diimine?
nickel;3-N-(4-tridecylphenyl)-2-N-[3-(2-trimethylsilylethyl)phenyl]pentacos-4-ene-2,3-diimine has a molecular weight of 870.15 g/mol, XLogP of 19.27, 38 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nickel;3-N-(4-tridecylphenyl)-2-N-[3-(2-trimethylsilylethyl)phenyl]pentacos-4-ene-2,3-diimine is sourced from PubChem (CID 87912146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).