[3-[2-(2-diazoethenyl)-1-(2-hexacos-3-enylphenyl)hex-1-enyl]phenyl]methyl-trimethylsilane;ethylbenzene;palladium(2+)

C66H98N2PdSi — CID 87959414

IUPAC[3-[2-(2-diazoethenyl)-1-(2-hexacos-3-enylphenyl)hex-1-enyl]phenyl]methyl-trimethylsilane;ethylbenzene;palladium(2+)
SMILESCCCCCCCCCCCCCCCCCCCCCCC=CCCc1ccccc1C(=C(C=C=[N+]=[N-])CCCC)c1cccc(C[Si](C)(C)C)c1.[CH2-]Cc1ccccc1.[CH2-]Cc1ccccc1.[Pd+2]
InChIInChI=1S/C50H80N2Si.2C8H9.Pd/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-37-46-38-32-33-40-49(46)50(47(36-9-7-2)41-42-52-51)48-39-34-35-45(43-48)44-53(3,4)5;2*1-2-8-6-4-3-5-7-8;/h29-30,32-35,38-41,43H,6-28,31,36-37,44H2,1-5H3;2*3-7H,1-2H2;/q;2*-1;+2
InChIKeyZNGJYTGFVVGLSR-UHFFFAOYSA-N
MW1054.03 g/mol
LogP20.38
Rot. Bonds34

About [3-[2-(2-diazoethenyl)-1-(2-hexacos-3-enylphenyl)hex-1-enyl]phenyl]methyl-trimethylsilane;ethylbenzene;palladium(2+)

[3-[2-(2-diazoethenyl)-1-(2-hexacos-3-enylphenyl)hex-1-enyl]phenyl]methyl-trimethylsilane;ethylbenzene;palladium(2+) (PubChem CID 87959414) has the molecular formula C66H98N2PdSi and a molecular weight of 1054.03 g/mol. Its IUPAC name is [3-[2-(2-diazoethenyl)-1-(2-hexacos-3-enylphenyl)hex-1-enyl]phenyl]methyl-trimethylsilane;ethylbenzene;palladium(2+).

Molecular Properties

Compound Name[3-[2-(2-diazoethenyl)-1-(2-hexacos-3-enylphenyl)hex-1-enyl]phenyl]methyl-trimethylsilane;ethylbenzene;palladium(2+)
PubChem CID87959414
Molecular FormulaC66H98N2PdSi
Molecular Weight1054.03 g/mol
Exact Mass1052.65
IUPAC Name[3-[2-(2-diazoethenyl)-1-(2-hexacos-3-enylphenyl)hex-1-enyl]phenyl]methyl-trimethylsilane;ethylbenzene;palladium(2+)
SMILESCCCCCCCCCCCCCCCCCCCCCCC=CCCc1ccccc1C(=C(C=C=[N+]=[N-])CCCC)c1cccc(C[Si](C)(C)C)c1.[CH2-]Cc1ccccc1.[CH2-]Cc1ccccc1.[Pd+2]
InChIInChI=1S/C50H80N2Si.2C8H9.Pd/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-37-46-38-32-33-40-49(46)50(47(36-9-7-2)41-42-52-51)48-39-34-35-45(43-48)44-53(3,4)5;2*1-2-8-6-4-3-5-7-8;/h29-30,32-35,38-41,43H,6-28,31,36-37,44H2,1-5H3;2*3-7H,1-2H2;/q;2*-1;+2
InChIKeyZNGJYTGFVVGLSR-UHFFFAOYSA-N
XLogP20.38
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds34
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001054.03
LogP ≤ 520.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-[2-(2-diazoethenyl)-1-(2-octacos-3-ynylphenyl)dec-1-enyl]benzene
CID 87959679
1-[2-(1-diazohex-1-en-2-yl)-1-(3-pentylphenyl)oct-1-enyl]-2-tricos-3-enylbenzene;bis(heptacosane);nickel(2+)
CID 87959899
1-butyl-3-[2-(2-diazoethenyl)-1-(3-pentylphenyl)dec-1-enyl]benzene;bis(nonadecane);palladium(2+)
CID 87959051
1-butyl-4-[2-(2-diazoethenyl)-1-(3-hexylphenyl)hex-1-enyl]benzene
CID 87958816
1-[2-(2-diazoethenyl)-1-(4-hexadecylphenyl)dotriaconta-1,3-dienyl]-3-octylbenzene
CID 87960031
1-[2-(1-diazohex-1-en-2-yl)-1-(4-hexylphenyl)dec-1-enyl]-2-undec-4-enylbenzene
CID 87960106
1-butyl-4-[3-(diazomethylidene)-1-(2-pentadec-3-enylphenyl)heptacos-1-enyl]benzene;nickel(2+);bis(octane)
CID 87960133
butane;1-[2-butyl-3-(diazomethylidene)-1-(2-hexacos-3-ynylphenyl)non-1-enyl]-3-hexylbenzene;palladium(2+)
CID 87958857
1-butyl-3-[4-diazo-1-(2-hexacos-4-enylphenyl)-3-methylbuta-1,3-dienyl]benzene;ethane;nickel(2+)
CID 87960022
1-[2-(2-diazoethenyl)-1-(3,5-dihexylphenyl)heptadeca-1,3-dienyl]-3,5-dipentylbenzene;bis(heptane);nickel(2+)
CID 87959733
3-octadec-7-enylbenzoic acid
CID 142668812
1-[3-(diazomethylidene)-1-(2-henicos-4-enylphenyl)oct-1-enyl]-2-tricos-4-enylbenzene
CID 173203247

Frequently Asked Questions

What is the IUPAC name of [3-[2-(2-diazoethenyl)-1-(2-hexacos-3-enylphenyl)hex-1-enyl]phenyl]methyl-trimethylsilane;ethylbenzene;palladium(2+)?
The IUPAC name of [3-[2-(2-diazoethenyl)-1-(2-hexacos-3-enylphenyl)hex-1-enyl]phenyl]methyl-trimethylsilane;ethylbenzene;palladium(2+) (CID 87959414) is [3-[2-(2-diazoethenyl)-1-(2-hexacos-3-enylphenyl)hex-1-enyl]phenyl]methyl-trimethylsilane;ethylbenzene;palladium(2+).
What is the SMILES notation for [3-[2-(2-diazoethenyl)-1-(2-hexacos-3-enylphenyl)hex-1-enyl]phenyl]methyl-trimethylsilane;ethylbenzene;palladium(2+)?
The canonical SMILES for [3-[2-(2-diazoethenyl)-1-(2-hexacos-3-enylphenyl)hex-1-enyl]phenyl]methyl-trimethylsilane;ethylbenzene;palladium(2+) is CCCCCCCCCCCCCCCCCCCCCCC=CCCc1ccccc1C(=C(C=C=[N+]=[N-])CCCC)c1cccc(C[Si](C)(C)C)c1.[CH2-]Cc1ccccc1.[CH2-]Cc1ccccc1.[Pd+2].
What is the InChIKey of [3-[2-(2-diazoethenyl)-1-(2-hexacos-3-enylphenyl)hex-1-enyl]phenyl]methyl-trimethylsilane;ethylbenzene;palladium(2+)?
The InChIKey is ZNGJYTGFVVGLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H80N2Si.2C8H9.Pd/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-37-46-38-32-33-40-49(46)50(47(36-9-7-2)41-42-52-51)48-39-34-35-45(43-48)44-53(3,4)5;2*1-2-8-6-4-3-5-7-8;/h29-30,32-35,38-41,43H,6-28,31,36-37,44H2,1-5H3;2*3-7H,1-2H2;/q;2*-1;+2.
What are the key properties of [3-[2-(2-diazoethenyl)-1-(2-hexacos-3-enylphenyl)hex-1-enyl]phenyl]methyl-trimethylsilane;ethylbenzene;palladium(2+)?
[3-[2-(2-diazoethenyl)-1-(2-hexacos-3-enylphenyl)hex-1-enyl]phenyl]methyl-trimethylsilane;ethylbenzene;palladium(2+) has a molecular weight of 1054.03 g/mol, XLogP of 20.38, 34 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2-diazoethenyl)-1-(2-hexacos-3-enylphenyl)hex-1-enyl]phenyl]methyl-trimethylsilane;ethylbenzene;palladium(2+) is sourced from PubChem (CID 87959414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).