1-butyl-4-[4-diazo-1-(4-ethylphenyl)buta-1,3-dienyl]benzene;ethane;palladium(2+)

C26H34N2Pd — CID 87960509

IUPAC1-butyl-4-[4-diazo-1-(4-ethylphenyl)buta-1,3-dienyl]benzene;ethane;palladium(2+)
SMILESCCCCc1ccc(C(=CC=C=[N+]=[N-])c2ccc(CC)cc2)cc1.[CH2-]C.[CH2-]C.[Pd+2]
InChIInChI=1S/C22H24N2.2C2H5.Pd/c1-3-5-7-19-11-15-21(16-12-19)22(8-6-17-24-23)20-13-9-18(4-2)10-14-20;2*1-2;/h6,8-16H,3-5,7H2,1-2H3;2*1H2,2H3;/q;2*-1;+2
InChIKeyCWJZOCGPAYDKIF-UHFFFAOYSA-N
MW480.99 g/mol
LogP7.16
Rot. Bonds7

About 1-butyl-4-[4-diazo-1-(4-ethylphenyl)buta-1,3-dienyl]benzene;ethane;palladium(2+)

1-butyl-4-[4-diazo-1-(4-ethylphenyl)buta-1,3-dienyl]benzene;ethane;palladium(2+) (PubChem CID 87960509) has the molecular formula C26H34N2Pd and a molecular weight of 480.99 g/mol. Its IUPAC name is 1-butyl-4-[4-diazo-1-(4-ethylphenyl)buta-1,3-dienyl]benzene;ethane;palladium(2+).

Molecular Properties

Compound Name1-butyl-4-[4-diazo-1-(4-ethylphenyl)buta-1,3-dienyl]benzene;ethane;palladium(2+)
PubChem CID87960509
Molecular FormulaC26H34N2Pd
Molecular Weight480.99 g/mol
Exact Mass480.18
IUPAC Name1-butyl-4-[4-diazo-1-(4-ethylphenyl)buta-1,3-dienyl]benzene;ethane;palladium(2+)
SMILESCCCCc1ccc(C(=CC=C=[N+]=[N-])c2ccc(CC)cc2)cc1.[CH2-]C.[CH2-]C.[Pd+2]
InChIInChI=1S/C22H24N2.2C2H5.Pd/c1-3-5-7-19-11-15-21(16-12-19)22(8-6-17-24-23)20-13-9-18(4-2)10-14-20;2*1-2;/h6,8-16H,3-5,7H2,1-2H3;2*1H2,2H3;/q;2*-1;+2
InChIKeyCWJZOCGPAYDKIF-UHFFFAOYSA-N
XLogP7.16
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.99
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-butyl-4-[4-diazo-1-(4-ethylphenyl)buta-1,3-dienyl]benzene
CID 87960510
1-ethyl-4-octacosylbenzene
CID 175218304
1-butyl-4-[2-(2-diazoethenyl)-1-(3-hexylphenyl)hex-1-enyl]benzene
CID 87958816
1-butyl-4-(4-ethylphenyl)benzene;ethane
CID 145367281
1-butyl-4-[(3Z)-5-(4-ethylphenyl)-3,4-difluorohexa-1,3,5-trien-2-yl]benzene
CID 118911708
1-[2-(2-diazoethenyl)-1-(4-hexadecylphenyl)dotriaconta-1,3-dienyl]-3-octylbenzene
CID 87960031
1-butyl-4-[(3Z,5E)-7-(4-ethylphenyl)-5-fluorohepta-1,3,5-trien-4-yl]benzene
CID 134174223
1-butyl-4-[3-(diazomethylidene)-1-(2-pentadec-3-enylphenyl)heptacos-1-enyl]benzene;nickel(2+);bis(octane)
CID 87960133
1-butyl-4-nonylbenzene
CID 59545302
1-butyl-4-[3-(4-butylphenyl)buta-1,3-dien-2-yl]benzene
CID 122396068
1,4-diethylbenzene;heptane
CID 175370860
butane;1-butyl-4-[2-(1-diazohept-1-en-2-yl)-1-(4-octylphenyl)heptadec-1-enyl]benzene;nickel(2+)
CID 87958993

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[4-diazo-1-(4-ethylphenyl)buta-1,3-dienyl]benzene;ethane;palladium(2+)?
The IUPAC name of 1-butyl-4-[4-diazo-1-(4-ethylphenyl)buta-1,3-dienyl]benzene;ethane;palladium(2+) (CID 87960509) is 1-butyl-4-[4-diazo-1-(4-ethylphenyl)buta-1,3-dienyl]benzene;ethane;palladium(2+).
What is the SMILES notation for 1-butyl-4-[4-diazo-1-(4-ethylphenyl)buta-1,3-dienyl]benzene;ethane;palladium(2+)?
The canonical SMILES for 1-butyl-4-[4-diazo-1-(4-ethylphenyl)buta-1,3-dienyl]benzene;ethane;palladium(2+) is CCCCc1ccc(C(=CC=C=[N+]=[N-])c2ccc(CC)cc2)cc1.[CH2-]C.[CH2-]C.[Pd+2].
What is the InChIKey of 1-butyl-4-[4-diazo-1-(4-ethylphenyl)buta-1,3-dienyl]benzene;ethane;palladium(2+)?
The InChIKey is CWJZOCGPAYDKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2.2C2H5.Pd/c1-3-5-7-19-11-15-21(16-12-19)22(8-6-17-24-23)20-13-9-18(4-2)10-14-20;2*1-2;/h6,8-16H,3-5,7H2,1-2H3;2*1H2,2H3;/q;2*-1;+2.
What are the key properties of 1-butyl-4-[4-diazo-1-(4-ethylphenyl)buta-1,3-dienyl]benzene;ethane;palladium(2+)?
1-butyl-4-[4-diazo-1-(4-ethylphenyl)buta-1,3-dienyl]benzene;ethane;palladium(2+) has a molecular weight of 480.99 g/mol, XLogP of 7.16, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[4-diazo-1-(4-ethylphenyl)buta-1,3-dienyl]benzene;ethane;palladium(2+) is sourced from PubChem (CID 87960509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).