1-butyl-3-[2-(2-diazoethenyl)-1-(3-pentylphenyl)dec-1-enyl]benzene;bis(nonadecane);palladium(2+)

C71H124N2Pd — CID 87959051

IUPAC1-butyl-3-[2-(2-diazoethenyl)-1-(3-pentylphenyl)dec-1-enyl]benzene;bis(nonadecane);palladium(2+)
SMILESCCCCCCCCC(C=C=[N+]=[N-])=C(c1cccc(CCCC)c1)c1cccc(CCCCC)c1.[CH2-]CCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCC.[Pd+2]
InChIInChI=1S/C33H46N2.2C19H39.Pd/c1-4-7-10-11-12-14-21-30(24-25-35-34)33(31-22-15-19-28(26-31)17-9-6-3)32-23-16-20-29(27-32)18-13-8-5-2;2*1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2;/h15-16,19-20,22-24,26-27H,4-14,17-18,21H2,1-3H3;2*1,3-19H2,2H3;/q;2*-1;+2
InChIKeyILFLPGCLIWTFML-UHFFFAOYSA-N
MW1112.21 g/mol
LogP24.71
Rot. Bonds49

About 1-butyl-3-[2-(2-diazoethenyl)-1-(3-pentylphenyl)dec-1-enyl]benzene;bis(nonadecane);palladium(2+)

1-butyl-3-[2-(2-diazoethenyl)-1-(3-pentylphenyl)dec-1-enyl]benzene;bis(nonadecane);palladium(2+) (PubChem CID 87959051) has the molecular formula C71H124N2Pd and a molecular weight of 1112.21 g/mol. Its IUPAC name is 1-butyl-3-[2-(2-diazoethenyl)-1-(3-pentylphenyl)dec-1-enyl]benzene;bis(nonadecane);palladium(2+).

Molecular Properties

Compound Name1-butyl-3-[2-(2-diazoethenyl)-1-(3-pentylphenyl)dec-1-enyl]benzene;bis(nonadecane);palladium(2+)
PubChem CID87959051
Molecular FormulaC71H124N2Pd
Molecular Weight1112.21 g/mol
Exact Mass1110.88
IUPAC Name1-butyl-3-[2-(2-diazoethenyl)-1-(3-pentylphenyl)dec-1-enyl]benzene;bis(nonadecane);palladium(2+)
SMILESCCCCCCCCC(C=C=[N+]=[N-])=C(c1cccc(CCCC)c1)c1cccc(CCCCC)c1.[CH2-]CCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCC.[Pd+2]
InChIInChI=1S/C33H46N2.2C19H39.Pd/c1-4-7-10-11-12-14-21-30(24-25-35-34)33(31-22-15-19-28(26-31)17-9-6-3)32-23-16-20-29(27-32)18-13-8-5-2;2*1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2;/h15-16,19-20,22-24,26-27H,4-14,17-18,21H2,1-3H3;2*1,3-19H2,2H3;/q;2*-1;+2
InChIKeyILFLPGCLIWTFML-UHFFFAOYSA-N
XLogP24.71
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds49
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001112.21
LogP ≤ 524.71
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': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-butyl-4-[2-(2-diazoethenyl)-1-(3-hexylphenyl)hex-1-enyl]benzene
CID 87958816
1-butyl-3-[2-(2-diazoethenyl)-1-(2-octacos-3-ynylphenyl)dec-1-enyl]benzene
CID 87959679
1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(3-octylphenyl)oct-1-enyl]benzene;palladium(2+);bis(pentacosane)
CID 87958824
1-[2-(1-diazohex-1-en-2-yl)-1-(3-octylphenyl)dec-1-enyl]-3-pentylbenzene;bis(heptane);nickel(2+)
CID 87958962
1-[2-(2-diazoethenyl)-1-(4-hexadecylphenyl)dotriaconta-1,3-dienyl]-3-octylbenzene
CID 87960031
1-butyl-3-[1-(4-butylphenyl)-2-(1-diazohex-1-en-2-yl)oct-1-enyl]benzene;bis(henicosane);nickel(2+)
CID 87959890
[3-[2-(2-diazoethenyl)-1-(2-hexacos-3-enylphenyl)hex-1-enyl]phenyl]methyl-trimethylsilane;ethylbenzene;palladium(2+)
CID 87959414
1-[2-(2-diazoethenyl)-1-(3,5-dihexylphenyl)heptadeca-1,3-dienyl]-3,5-dipentylbenzene;bis(heptane);nickel(2+)
CID 87959733
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-4-[3-(diazomethylidene)-1-(3-octylphenyl)-2-pentyldocos-1-en-4-ynyl]benzene;nickel(2+);bis(pentane)
CID 87958756
1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dipentylphenyl)undec-1-enyl]benzene;bis(hexadecane);palladium(2+)
CID 87958974
1-butyl-4-[3-(diazomethylidene)-2-pentyl-1-(3-pentylphenyl)hept-1-enyl]benzene;nickel
CID 87959089

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2-(2-diazoethenyl)-1-(3-pentylphenyl)dec-1-enyl]benzene;bis(nonadecane);palladium(2+)?
The IUPAC name of 1-butyl-3-[2-(2-diazoethenyl)-1-(3-pentylphenyl)dec-1-enyl]benzene;bis(nonadecane);palladium(2+) (CID 87959051) is 1-butyl-3-[2-(2-diazoethenyl)-1-(3-pentylphenyl)dec-1-enyl]benzene;bis(nonadecane);palladium(2+).
What is the SMILES notation for 1-butyl-3-[2-(2-diazoethenyl)-1-(3-pentylphenyl)dec-1-enyl]benzene;bis(nonadecane);palladium(2+)?
The canonical SMILES for 1-butyl-3-[2-(2-diazoethenyl)-1-(3-pentylphenyl)dec-1-enyl]benzene;bis(nonadecane);palladium(2+) is CCCCCCCCC(C=C=[N+]=[N-])=C(c1cccc(CCCC)c1)c1cccc(CCCCC)c1.[CH2-]CCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCC.[Pd+2].
What is the InChIKey of 1-butyl-3-[2-(2-diazoethenyl)-1-(3-pentylphenyl)dec-1-enyl]benzene;bis(nonadecane);palladium(2+)?
The InChIKey is ILFLPGCLIWTFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N2.2C19H39.Pd/c1-4-7-10-11-12-14-21-30(24-25-35-34)33(31-22-15-19-28(26-31)17-9-6-3)32-23-16-20-29(27-32)18-13-8-5-2;2*1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2;/h15-16,19-20,22-24,26-27H,4-14,17-18,21H2,1-3H3;2*1,3-19H2,2H3;/q;2*-1;+2.
What are the key properties of 1-butyl-3-[2-(2-diazoethenyl)-1-(3-pentylphenyl)dec-1-enyl]benzene;bis(nonadecane);palladium(2+)?
1-butyl-3-[2-(2-diazoethenyl)-1-(3-pentylphenyl)dec-1-enyl]benzene;bis(nonadecane);palladium(2+) has a molecular weight of 1112.21 g/mol, XLogP of 24.71, 49 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-(2-diazoethenyl)-1-(3-pentylphenyl)dec-1-enyl]benzene;bis(nonadecane);palladium(2+) is sourced from PubChem (CID 87959051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).