1-N,2-N-bis(3,4-dipentylphenyl)hexane-1,2-diimine;1-N,2-N-bis[3-(2-trimethylsilylethyl)phenyl]decane-1,2-diimine;3-butyl-2-carboxy-6-hydroxyphenolate;nickel(2+)

C81H125N4NiO4Si2+ — CID 173181095

IUPAC1-N,2-N-bis(3,4-dipentylphenyl)hexane-1,2-diimine;1-N,2-N-bis[3-(2-trimethylsilylethyl)phenyl]decane-1,2-diimine;3-butyl-2-carboxy-6-hydroxyphenolate;nickel(2+)
SMILESCCCCCCCCC(/C=N/c1cccc(CC[Si](C)(C)C)c1)=N\c1cccc(CC[Si](C)(C)C)c1.CCCCCc1ccc(/N=C/C(CCCC)=N/c2ccc(CCCCC)c(CCCCC)c2)cc1CCCCC.CCCCc1ccc(O)c([O-])c1C(=O)O.[Ni+2]
InChIInChI=1S/C38H60N2.C32H52N2Si2.C11H14O4.Ni/c1-6-11-16-20-32-25-27-36(29-34(32)22-18-13-8-3)39-31-38(24-15-10-5)40-37-28-26-33(21-17-12-7-2)35(30-37)23-19-14-9-4;1-8-9-10-11-12-13-18-32(34-31-20-15-17-29(26-31)22-24-36(5,6)7)27-33-30-19-14-16-28(25-30)21-23-35(2,3)4;1-2-3-4-7-5-6-8(12)10(13)9(7)11(14)15;/h25-31H,6-24H2,1-5H3;14-17,19-20,25-27H,8-13,18,21-24H2,1-7H3;5-6,12-13H,2-4H2,1H3,(H,14,15);/q;;;+2/p-1/b39-31+,40-38+;33-27+,34-32+;;
InChIKeyGDEZMOHCOOWFKR-QVEKMJILSA-M
MW1333.78 g/mol
LogP24.46
Rot. Bonds42

About 1-N,2-N-bis(3,4-dipentylphenyl)hexane-1,2-diimine;1-N,2-N-bis[3-(2-trimethylsilylethyl)phenyl]decane-1,2-diimine;3-butyl-2-carboxy-6-hydroxyphenolate;nickel(2+)

1-N,2-N-bis(3,4-dipentylphenyl)hexane-1,2-diimine;1-N,2-N-bis[3-(2-trimethylsilylethyl)phenyl]decane-1,2-diimine;3-butyl-2-carboxy-6-hydroxyphenolate;nickel(2+) (PubChem CID 173181095) has the molecular formula C81H125N4NiO4Si2+ and a molecular weight of 1333.78 g/mol. Its IUPAC name is 1-N,2-N-bis(3,4-dipentylphenyl)hexane-1,2-diimine;1-N,2-N-bis[3-(2-trimethylsilylethyl)phenyl]decane-1,2-diimine;3-butyl-2-carboxy-6-hydroxyphenolate;nickel(2+).

Molecular Properties

Compound Name1-N,2-N-bis(3,4-dipentylphenyl)hexane-1,2-diimine;1-N,2-N-bis[3-(2-trimethylsilylethyl)phenyl]decane-1,2-diimine;3-butyl-2-carboxy-6-hydroxyphenolate;nickel(2+)
PubChem CID173181095
Molecular FormulaC81H125N4NiO4Si2+
Molecular Weight1333.78 g/mol
Exact Mass1331.86
IUPAC Name1-N,2-N-bis(3,4-dipentylphenyl)hexane-1,2-diimine;1-N,2-N-bis[3-(2-trimethylsilylethyl)phenyl]decane-1,2-diimine;3-butyl-2-carboxy-6-hydroxyphenolate;nickel(2+)
SMILESCCCCCCCCC(/C=N/c1cccc(CC[Si](C)(C)C)c1)=N\c1cccc(CC[Si](C)(C)C)c1.CCCCCc1ccc(/N=C/C(CCCC)=N/c2ccc(CCCCC)c(CCCCC)c2)cc1CCCCC.CCCCc1ccc(O)c([O-])c1C(=O)O.[Ni+2]
InChIInChI=1S/C38H60N2.C32H52N2Si2.C11H14O4.Ni/c1-6-11-16-20-32-25-27-36(29-34(32)22-18-13-8-3)39-31-38(24-15-10-5)40-37-28-26-33(21-17-12-7-2)35(30-37)23-19-14-9-4;1-8-9-10-11-12-13-18-32(34-31-20-15-17-29(26-31)22-24-36(5,6)7)27-33-30-19-14-16-28(25-30)21-23-35(2,3)4;1-2-3-4-7-5-6-8(12)10(13)9(7)11(14)15;/h25-31H,6-24H2,1-5H3;14-17,19-20,25-27H,8-13,18,21-24H2,1-7H3;5-6,12-13H,2-4H2,1H3,(H,14,15);/q;;;+2/p-1/b39-31+,40-38+;33-27+,34-32+;;
InChIKeyGDEZMOHCOOWFKR-QVEKMJILSA-M
XLogP24.46
TPSA130.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds42
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001333.78
LogP ≤ 524.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-N-(3,4-dipentylphenyl)-2-N-(3-hexadecylphenyl)octane-1,2-diimine
CID 87912504
5-N,6-N-bis(3,4-dipentylphenyl)dodecane-5,6-diimine;bis(2-carboxy-6-hydroxy-3-pentylphenolate);nickel(2+)
CID 173149334
5-N,6-N-bis(3,4-dimethylphenyl)tetradecane-5,6-diimine;bis(3-butyl-2-carboxy-6-hydroxyphenolate);nickel(2+)
CID 173149011
1-N,2-N-bis(3,4-dibutylphenyl)heptane-1,2-diimine;nickel
CID 87875388
1-N-(3,4-dipentylphenyl)-2-N-(3,4-dipropylphenyl)hexane-1,2-diimine
CID 87875183
5-N,6-N-bis(3,5-dipentylphenyl)dodecane-5,6-diimine;bis(2-carboxy-6-hydroxy-3-propylphenolate);nickel(2+)
CID 173149419
9-N,10-N-bis(3,5-dipropylphenyl)octadecane-9,10-diimine;bis(2-carboxy-6-hydroxy-3-pentylphenolate);palladium(2+)
CID 173148974
2-N,3-N-bis(3,4-dipropylphenyl)heptane-2,3-diimine;bis(3-butyl-2-carboxy-6-hydroxyphenolate);palladium(2+)
CID 173149164
7-N,8-N-bis(3,4-dipropylphenyl)hexadecane-7,8-diimine;bis(3-butyl-2-carboxy-6-hydroxy-4-pentylphenolate);nickel(2+)
CID 173149259
bis(2-carboxy-3-ethyl-6-hydroxyphenolate);5-N,6-N-diphenyldodecane-5,6-diimine;nickel(2+)
CID 173149185
5-N,6-N-bis(3,4-dipropylphenyl)pentadecane-5,6-diimine;bis(2-carboxy-6-hydroxy-3-methyl-4-propylphenolate);nickel(2+)
CID 173149079
5-N,6-N-bis(3,4-dipentylphenyl)dodec-7-yne-5,6-diimine;bis(2-carboxy-6-hydroxy-3-propylphenolate);palladium(2+)
CID 173149104

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis(3,4-dipentylphenyl)hexane-1,2-diimine;1-N,2-N-bis[3-(2-trimethylsilylethyl)phenyl]decane-1,2-diimine;3-butyl-2-carboxy-6-hydroxyphenolate;nickel(2+)?
The IUPAC name of 1-N,2-N-bis(3,4-dipentylphenyl)hexane-1,2-diimine;1-N,2-N-bis[3-(2-trimethylsilylethyl)phenyl]decane-1,2-diimine;3-butyl-2-carboxy-6-hydroxyphenolate;nickel(2+) (CID 173181095) is 1-N,2-N-bis(3,4-dipentylphenyl)hexane-1,2-diimine;1-N,2-N-bis[3-(2-trimethylsilylethyl)phenyl]decane-1,2-diimine;3-butyl-2-carboxy-6-hydroxyphenolate;nickel(2+).
What is the SMILES notation for 1-N,2-N-bis(3,4-dipentylphenyl)hexane-1,2-diimine;1-N,2-N-bis[3-(2-trimethylsilylethyl)phenyl]decane-1,2-diimine;3-butyl-2-carboxy-6-hydroxyphenolate;nickel(2+)?
The canonical SMILES for 1-N,2-N-bis(3,4-dipentylphenyl)hexane-1,2-diimine;1-N,2-N-bis[3-(2-trimethylsilylethyl)phenyl]decane-1,2-diimine;3-butyl-2-carboxy-6-hydroxyphenolate;nickel(2+) is CCCCCCCCC(/C=N/c1cccc(CC[Si](C)(C)C)c1)=N\c1cccc(CC[Si](C)(C)C)c1.CCCCCc1ccc(/N=C/C(CCCC)=N/c2ccc(CCCCC)c(CCCCC)c2)cc1CCCCC.CCCCc1ccc(O)c([O-])c1C(=O)O.[Ni+2].
What is the InChIKey of 1-N,2-N-bis(3,4-dipentylphenyl)hexane-1,2-diimine;1-N,2-N-bis[3-(2-trimethylsilylethyl)phenyl]decane-1,2-diimine;3-butyl-2-carboxy-6-hydroxyphenolate;nickel(2+)?
The InChIKey is GDEZMOHCOOWFKR-QVEKMJILSA-M. The full InChI is InChI=1S/C38H60N2.C32H52N2Si2.C11H14O4.Ni/c1-6-11-16-20-32-25-27-36(29-34(32)22-18-13-8-3)39-31-38(24-15-10-5)40-37-28-26-33(21-17-12-7-2)35(30-37)23-19-14-9-4;1-8-9-10-11-12-13-18-32(34-31-20-15-17-29(26-31)22-24-36(5,6)7)27-33-30-19-14-16-28(25-30)21-23-35(2,3)4;1-2-3-4-7-5-6-8(12)10(13)9(7)11(14)15;/h25-31H,6-24H2,1-5H3;14-17,19-20,25-27H,8-13,18,21-24H2,1-7H3;5-6,12-13H,2-4H2,1H3,(H,14,15);/q;;;+2/p-1/b39-31+,40-38+;33-27+,34-32+;;.
What are the key properties of 1-N,2-N-bis(3,4-dipentylphenyl)hexane-1,2-diimine;1-N,2-N-bis[3-(2-trimethylsilylethyl)phenyl]decane-1,2-diimine;3-butyl-2-carboxy-6-hydroxyphenolate;nickel(2+)?
1-N,2-N-bis(3,4-dipentylphenyl)hexane-1,2-diimine;1-N,2-N-bis[3-(2-trimethylsilylethyl)phenyl]decane-1,2-diimine;3-butyl-2-carboxy-6-hydroxyphenolate;nickel(2+) has a molecular weight of 1333.78 g/mol, XLogP of 24.46, 42 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-bis(3,4-dipentylphenyl)hexane-1,2-diimine;1-N,2-N-bis[3-(2-trimethylsilylethyl)phenyl]decane-1,2-diimine;3-butyl-2-carboxy-6-hydroxyphenolate;nickel(2+) is sourced from PubChem (CID 173181095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).