5-N,6-N-diphenyldodecane-5,6-diimine;5-ethyl-3-propylbenzene-1,2-diolate;nickel(2+)

C35H46N2NiO2 — CID 157289350

IUPAC5-N,6-N-diphenyldodecane-5,6-diimine;5-ethyl-3-propylbenzene-1,2-diolate;nickel(2+)
SMILESCCCCCCC(=N\c1ccccc1)/C(CCCC)=N/c1ccccc1.CCCc1cc(CC)cc([O-])c1[O-].[Ni+2]
InChIInChI=1S/C24H32N2.C11H16O2.Ni/c1-3-5-7-14-20-24(26-22-17-12-9-13-18-22)23(19-6-4-2)25-21-15-10-8-11-16-21;1-3-5-9-6-8(4-2)7-10(12)11(9)13;/h8-13,15-18H,3-7,14,19-20H2,1-2H3;6-7,12-13H,3-5H2,1-2H3;/q;;+2/p-2/b25-23+,26-24+;;
InChIKeyBAPSLRLNCLXUIS-SPBSJSFYSA-L
MW585.46 g/mol
LogP9.04
Rot. Bonds14

About 5-N,6-N-diphenyldodecane-5,6-diimine;5-ethyl-3-propylbenzene-1,2-diolate;nickel(2+)

5-N,6-N-diphenyldodecane-5,6-diimine;5-ethyl-3-propylbenzene-1,2-diolate;nickel(2+) (PubChem CID 157289350) has the molecular formula C35H46N2NiO2 and a molecular weight of 585.46 g/mol. Its IUPAC name is 5-N,6-N-diphenyldodecane-5,6-diimine;5-ethyl-3-propylbenzene-1,2-diolate;nickel(2+).

Molecular Properties

Compound Name5-N,6-N-diphenyldodecane-5,6-diimine;5-ethyl-3-propylbenzene-1,2-diolate;nickel(2+)
PubChem CID157289350
Molecular FormulaC35H46N2NiO2
Molecular Weight585.46 g/mol
Exact Mass584.29
IUPAC Name5-N,6-N-diphenyldodecane-5,6-diimine;5-ethyl-3-propylbenzene-1,2-diolate;nickel(2+)
SMILESCCCCCCC(=N\c1ccccc1)/C(CCCC)=N/c1ccccc1.CCCc1cc(CC)cc([O-])c1[O-].[Ni+2]
InChIInChI=1S/C24H32N2.C11H16O2.Ni/c1-3-5-7-14-20-24(26-22-17-12-9-13-18-22)23(19-6-4-2)25-21-15-10-8-11-16-21;1-3-5-9-6-8(4-2)7-10(12)11(9)13;/h8-13,15-18H,3-7,14,19-20H2,1-2H3;6-7,12-13H,3-5H2,1-2H3;/q;;+2/p-2/b25-23+,26-24+;;
InChIKeyBAPSLRLNCLXUIS-SPBSJSFYSA-L
XLogP9.04
TPSA70.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.46
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

5-N,6-N-diphenyldodecane-5,6-diimine;4-ethyl-5-propylbenzene-1,2-diolate;nickel(2+)
CID 162040579
5-N,6-N-bis(3,5-dipentylphenyl)dodecane-5,6-diimine;5-ethyl-3-pentylbenzene-1,2-diolate;nickel(2+)
CID 158089514
1-N,2-N-diphenylhexane-1,2-diimine;nickel(2+);5-pentyl-3-propylbenzene-1,2-diolate
CID 159332092
5-N,6-N-diphenyltetradecane-5,6-diimine;3-ethyl-4-pentylbenzene-1,2-diolate;nickel(2+)
CID 162206281
bis(2-carboxy-3-ethyl-6-hydroxyphenolate);5-N,6-N-diphenyldodecane-5,6-diimine;nickel(2+)
CID 173149185
5-N,6-N-diphenylpentadecane-5,6-diimine;palladium
CID 87874969
bis(2-carboxy-3,4-diethyl-6-hydroxyphenolate);5-N,6-N-diphenylundecane-5,6-diimine;nickel(2+)
CID 173149253
7-N,8-N-diphenyltetradecane-7,8-diimine;nickel
CID 87874780
bis(2-carboxy-4-ethyl-6-hydroxy-3-methylphenolate);5-N,6-N-diphenylundecane-5,6-diimine;nickel(2+)
CID 173148845
6-N,7-N-diphenyldodecane-6,7-diimine;palladium
CID 87874738
6-N-(3,5-dipropylphenyl)-5-N-phenyldecane-5,6-diimine
CID 87911478
3-butylbenzene-1,2-diolate;nickel(2+);4-N-(3-pentadec-1-enylphenyl)-3-N-phenyloctane-3,4-diimine
CID 158297555

Frequently Asked Questions

What is the IUPAC name of 5-N,6-N-diphenyldodecane-5,6-diimine;5-ethyl-3-propylbenzene-1,2-diolate;nickel(2+)?
The IUPAC name of 5-N,6-N-diphenyldodecane-5,6-diimine;5-ethyl-3-propylbenzene-1,2-diolate;nickel(2+) (CID 157289350) is 5-N,6-N-diphenyldodecane-5,6-diimine;5-ethyl-3-propylbenzene-1,2-diolate;nickel(2+).
What is the SMILES notation for 5-N,6-N-diphenyldodecane-5,6-diimine;5-ethyl-3-propylbenzene-1,2-diolate;nickel(2+)?
The canonical SMILES for 5-N,6-N-diphenyldodecane-5,6-diimine;5-ethyl-3-propylbenzene-1,2-diolate;nickel(2+) is CCCCCCC(=N\c1ccccc1)/C(CCCC)=N/c1ccccc1.CCCc1cc(CC)cc([O-])c1[O-].[Ni+2].
What is the InChIKey of 5-N,6-N-diphenyldodecane-5,6-diimine;5-ethyl-3-propylbenzene-1,2-diolate;nickel(2+)?
The InChIKey is BAPSLRLNCLXUIS-SPBSJSFYSA-L. The full InChI is InChI=1S/C24H32N2.C11H16O2.Ni/c1-3-5-7-14-20-24(26-22-17-12-9-13-18-22)23(19-6-4-2)25-21-15-10-8-11-16-21;1-3-5-9-6-8(4-2)7-10(12)11(9)13;/h8-13,15-18H,3-7,14,19-20H2,1-2H3;6-7,12-13H,3-5H2,1-2H3;/q;;+2/p-2/b25-23+,26-24+;;.
What are the key properties of 5-N,6-N-diphenyldodecane-5,6-diimine;5-ethyl-3-propylbenzene-1,2-diolate;nickel(2+)?
5-N,6-N-diphenyldodecane-5,6-diimine;5-ethyl-3-propylbenzene-1,2-diolate;nickel(2+) has a molecular weight of 585.46 g/mol, XLogP of 9.04, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,6-N-diphenyldodecane-5,6-diimine;5-ethyl-3-propylbenzene-1,2-diolate;nickel(2+) is sourced from PubChem (CID 157289350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).