3-N-(3-butyl-5-octylphenyl)-2-N-(3-octyl-4-phenylphenyl)pentane-2,3-diimine;carbanide;nickel

C44H65N2Ni- — CID 159984801

IUPAC3-N-(3-butyl-5-octylphenyl)-2-N-(3-octyl-4-phenylphenyl)pentane-2,3-diimine;carbanide;nickel
SMILESCCCCCCCCc1cc(CCCC)cc(/N=C(CC)/C(C)=N/c2ccc(-c3ccccc3)c(CCCCCCCC)c2)c1.[CH3-].[Ni]
InChIInChI=1S/C43H62N2.CH3.Ni/c1-6-10-13-15-17-20-25-37-31-36(24-12-8-3)32-41(33-37)45-43(9-4)35(5)44-40-29-30-42(38-26-22-19-23-27-38)39(34-40)28-21-18-16-14-11-7-2;;/h19,22-23,26-27,29-34H,6-18,20-21,24-25,28H2,1-5H3;1H3;/q;-1;/b44-35+,45-43+;;
InChIKeyIGWIABHCSNCWON-CTIUZBFESA-N
MW680.71 g/mol
LogP14.23
Rot. Bonds22

About 3-N-(3-butyl-5-octylphenyl)-2-N-(3-octyl-4-phenylphenyl)pentane-2,3-diimine;carbanide;nickel

3-N-(3-butyl-5-octylphenyl)-2-N-(3-octyl-4-phenylphenyl)pentane-2,3-diimine;carbanide;nickel (PubChem CID 159984801) has the molecular formula C44H65N2Ni- and a molecular weight of 680.71 g/mol. Its IUPAC name is 3-N-(3-butyl-5-octylphenyl)-2-N-(3-octyl-4-phenylphenyl)pentane-2,3-diimine;carbanide;nickel.

Molecular Properties

Compound Name3-N-(3-butyl-5-octylphenyl)-2-N-(3-octyl-4-phenylphenyl)pentane-2,3-diimine;carbanide;nickel
PubChem CID159984801
Molecular FormulaC44H65N2Ni-
Molecular Weight680.71 g/mol
Exact Mass679.45
IUPAC Name3-N-(3-butyl-5-octylphenyl)-2-N-(3-octyl-4-phenylphenyl)pentane-2,3-diimine;carbanide;nickel
SMILESCCCCCCCCc1cc(CCCC)cc(/N=C(CC)/C(C)=N/c2ccc(-c3ccccc3)c(CCCCCCCC)c2)c1.[CH3-].[Ni]
InChIInChI=1S/C43H62N2.CH3.Ni/c1-6-10-13-15-17-20-25-37-31-36(24-12-8-3)32-41(33-37)45-43(9-4)35(5)44-40-29-30-42(38-26-22-19-23-27-38)39(34-40)28-21-18-16-14-11-7-2;;/h19,22-23,26-27,29-34H,6-18,20-21,24-25,28H2,1-5H3;1H3;/q;-1;/b44-35+,45-43+;;
InChIKeyIGWIABHCSNCWON-CTIUZBFESA-N
XLogP14.23
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.71
LogP ≤ 514.23
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': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-N-(3-butyl-5-octylphenyl)-2-N-(3-octyl-4-phenylphenyl)pentane-2,3-diimine;carbanide;nickel with MolForge

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Related Compounds

2-N-(3-hexyl-4-octyl-5-phenylphenyl)-3-N-(3-hexyl-4-phenylphenyl)pentane-2,3-diimine
CID 87964520
2-N-(3-ethyl-4,5-diphenylphenyl)-3-N-(4-octyl-3,5-diphenylphenyl)pentane-2,3-diimine
CID 87827163
2-N-(3,4-dimethyl-5-octylphenyl)-3-N-(3-ethyl-4-methyl-5-phenylphenyl)pentane-2,3-diimine
CID 87818632
2-N-(3-butyl-5-hexyl-4-methylphenyl)-3-N-(4-ethyl-3-octylphenyl)pentane-2,3-diimine
CID 87818140
9-N,10-N-bis(3,5-dipentylphenyl)octadecane-9,10-diimine;nickel
CID 87912252
6-N,7-N-bis(3,5-dipentylphenyl)tridecane-6,7-diimine;nickel
CID 87876162
6-N,7-N-bis(3,5-dipentylphenyl)dotriacontane-6,7-diimine;nickel
CID 87912378
3-N,4-N-bis(3,5-dipentylphenyl)octane-3,4-diimine
CID 21033571
9-N,10-N-bis(3,5-dibutylphenyl)octadecane-9,10-diimine
CID 21033461
2-N,3-N-bis(4-henicosylphenyl)heptane-2,3-diimine;nickel
CID 87912567
5-N-(3,4-dibutylphenyl)-6-N-(3,5-dipentylphenyl)pentadec-7-ene-5,6-diimine;nickel
CID 87910696
1-(3-butyl-4,5-diphenylphenyl)-2-methyl-N-(3-methyl-5-octyl-4-phenylphenyl)pent-1-en-3-imine;ethane;formylazanide;nickel
CID 87819933

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-butyl-5-octylphenyl)-2-N-(3-octyl-4-phenylphenyl)pentane-2,3-diimine;carbanide;nickel?
The IUPAC name of 3-N-(3-butyl-5-octylphenyl)-2-N-(3-octyl-4-phenylphenyl)pentane-2,3-diimine;carbanide;nickel (CID 159984801) is 3-N-(3-butyl-5-octylphenyl)-2-N-(3-octyl-4-phenylphenyl)pentane-2,3-diimine;carbanide;nickel.
What is the SMILES notation for 3-N-(3-butyl-5-octylphenyl)-2-N-(3-octyl-4-phenylphenyl)pentane-2,3-diimine;carbanide;nickel?
The canonical SMILES for 3-N-(3-butyl-5-octylphenyl)-2-N-(3-octyl-4-phenylphenyl)pentane-2,3-diimine;carbanide;nickel is CCCCCCCCc1cc(CCCC)cc(/N=C(CC)/C(C)=N/c2ccc(-c3ccccc3)c(CCCCCCCC)c2)c1.[CH3-].[Ni].
What is the InChIKey of 3-N-(3-butyl-5-octylphenyl)-2-N-(3-octyl-4-phenylphenyl)pentane-2,3-diimine;carbanide;nickel?
The InChIKey is IGWIABHCSNCWON-CTIUZBFESA-N. The full InChI is InChI=1S/C43H62N2.CH3.Ni/c1-6-10-13-15-17-20-25-37-31-36(24-12-8-3)32-41(33-37)45-43(9-4)35(5)44-40-29-30-42(38-26-22-19-23-27-38)39(34-40)28-21-18-16-14-11-7-2;;/h19,22-23,26-27,29-34H,6-18,20-21,24-25,28H2,1-5H3;1H3;/q;-1;/b44-35+,45-43+;;.
What are the key properties of 3-N-(3-butyl-5-octylphenyl)-2-N-(3-octyl-4-phenylphenyl)pentane-2,3-diimine;carbanide;nickel?
3-N-(3-butyl-5-octylphenyl)-2-N-(3-octyl-4-phenylphenyl)pentane-2,3-diimine;carbanide;nickel has a molecular weight of 680.71 g/mol, XLogP of 14.23, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-butyl-5-octylphenyl)-2-N-(3-octyl-4-phenylphenyl)pentane-2,3-diimine;carbanide;nickel is sourced from PubChem (CID 159984801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).