butane;1-[2-butyl-3-(diazomethylidene)-1-(2-hexacos-3-ynylphenyl)non-1-enyl]-3-hexylbenzene;palladium(2+)

C66H110N2Pd — CID 87958857

IUPACbutane;1-[2-butyl-3-(diazomethylidene)-1-(2-hexacos-3-ynylphenyl)non-1-enyl]-3-hexylbenzene;palladium(2+)
SMILESCCCCCCCCCCCCCCCCCCCCCCC#CCCc1ccccc1C(=C(CCCC)C(=C=[N+]=[N-])CCCCCC)c1cccc(CCCCCC)c1.[CH2-]CCC.[CH2-]CCC.[Pd+2]
InChIInChI=1S/C58H92N2.2C4H9.Pd/c1-5-9-13-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-38-44-53-45-39-40-49-56(53)58(54-47-41-43-52(50-54)42-36-14-10-6-2)57(48-12-8-4)55(51-60-59)46-37-15-11-7-3;2*1-3-4-2;/h39-41,43,45,47,49-50H,5-33,36-38,42,44,46,48H2,1-4H3;2*1,3-4H2,2H3;/q;2*-1;+2
InChIKeyXDWOIBANUFIZAW-UHFFFAOYSA-N
MW1038.04 g/mol
LogP21.98
Rot. Bonds40

About butane;1-[2-butyl-3-(diazomethylidene)-1-(2-hexacos-3-ynylphenyl)non-1-enyl]-3-hexylbenzene;palladium(2+)

butane;1-[2-butyl-3-(diazomethylidene)-1-(2-hexacos-3-ynylphenyl)non-1-enyl]-3-hexylbenzene;palladium(2+) (PubChem CID 87958857) has the molecular formula C66H110N2Pd and a molecular weight of 1038.04 g/mol. Its IUPAC name is butane;1-[2-butyl-3-(diazomethylidene)-1-(2-hexacos-3-ynylphenyl)non-1-enyl]-3-hexylbenzene;palladium(2+).

Molecular Properties

Compound Namebutane;1-[2-butyl-3-(diazomethylidene)-1-(2-hexacos-3-ynylphenyl)non-1-enyl]-3-hexylbenzene;palladium(2+)
PubChem CID87958857
Molecular FormulaC66H110N2Pd
Molecular Weight1038.04 g/mol
Exact Mass1036.77
IUPAC Namebutane;1-[2-butyl-3-(diazomethylidene)-1-(2-hexacos-3-ynylphenyl)non-1-enyl]-3-hexylbenzene;palladium(2+)
SMILESCCCCCCCCCCCCCCCCCCCCCCC#CCCc1ccccc1C(=C(CCCC)C(=C=[N+]=[N-])CCCCCC)c1cccc(CCCCCC)c1.[CH2-]CCC.[CH2-]CCC.[Pd+2]
InChIInChI=1S/C58H92N2.2C4H9.Pd/c1-5-9-13-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-38-44-53-45-39-40-49-56(53)58(54-47-41-43-52(50-54)42-36-14-10-6-2)57(48-12-8-4)55(51-60-59)46-37-15-11-7-3;2*1-3-4-2;/h39-41,43,45,47,49-50H,5-33,36-38,42,44,46,48H2,1-4H3;2*1,3-4H2,2H3;/q;2*-1;+2
InChIKeyXDWOIBANUFIZAW-UHFFFAOYSA-N
XLogP21.98
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds40
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001038.04
LogP ≤ 521.98
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-[2-(1-diazohex-1-en-2-yl)-1-(3-pentylphenyl)oct-1-enyl]-2-tricos-3-enylbenzene;bis(heptacosane);nickel(2+)
CID 87959899
1-[2-(1-diazohex-1-en-2-yl)-1-(3-octylphenyl)dec-1-enyl]-3-pentylbenzene;bis(heptane);nickel(2+)
CID 87958962
1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(2-tetracos-4-ynylphenyl)hept-1-enyl]benzene
CID 87959256
1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(2-tetracos-4-ynylphenyl)hept-1-enyl]benzene;carbanide;nickel(2+)
CID 87959255
1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(3-octylphenyl)oct-1-enyl]benzene;palladium(2+);bis(pentacosane)
CID 87958824
1-butyl-3-[2-(2-diazoethenyl)-1-(2-octacos-3-ynylphenyl)dec-1-enyl]benzene
CID 87959679
1-butyl-3-[1-(4-butylphenyl)-2-(1-diazohex-1-en-2-yl)oct-1-enyl]benzene;bis(henicosane);nickel(2+)
CID 87959890
1-[2-(1-diazohex-1-en-2-yl)-1-(4-hexylphenyl)dec-1-enyl]-2-undec-4-enylbenzene
CID 87960106
1-[3-(diazomethylidene)-1-(4-octylphenyl)-2-pentylhept-1-enyl]-3-pentylbenzene;methanidylbenzene;nickel(2+)
CID 87960636
1-butyl-4-[3-(diazomethylidene)-2-pentyl-1-(3-pentylphenyl)hept-1-enyl]benzene;nickel
CID 87959089
1-butyl-3-[3-(diazomethylidene)-1-(4-hexylphenyl)-2-pentylhept-1-enyl]benzene;ethanol;nickel
CID 87959663
1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dipentylphenyl)undec-1-enyl]benzene;bis(hexadecane);palladium(2+)
CID 87958974

Frequently Asked Questions

What is the IUPAC name of butane;1-[2-butyl-3-(diazomethylidene)-1-(2-hexacos-3-ynylphenyl)non-1-enyl]-3-hexylbenzene;palladium(2+)?
The IUPAC name of butane;1-[2-butyl-3-(diazomethylidene)-1-(2-hexacos-3-ynylphenyl)non-1-enyl]-3-hexylbenzene;palladium(2+) (CID 87958857) is butane;1-[2-butyl-3-(diazomethylidene)-1-(2-hexacos-3-ynylphenyl)non-1-enyl]-3-hexylbenzene;palladium(2+).
What is the SMILES notation for butane;1-[2-butyl-3-(diazomethylidene)-1-(2-hexacos-3-ynylphenyl)non-1-enyl]-3-hexylbenzene;palladium(2+)?
The canonical SMILES for butane;1-[2-butyl-3-(diazomethylidene)-1-(2-hexacos-3-ynylphenyl)non-1-enyl]-3-hexylbenzene;palladium(2+) is CCCCCCCCCCCCCCCCCCCCCCC#CCCc1ccccc1C(=C(CCCC)C(=C=[N+]=[N-])CCCCCC)c1cccc(CCCCCC)c1.[CH2-]CCC.[CH2-]CCC.[Pd+2].
What is the InChIKey of butane;1-[2-butyl-3-(diazomethylidene)-1-(2-hexacos-3-ynylphenyl)non-1-enyl]-3-hexylbenzene;palladium(2+)?
The InChIKey is XDWOIBANUFIZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H92N2.2C4H9.Pd/c1-5-9-13-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-38-44-53-45-39-40-49-56(53)58(54-47-41-43-52(50-54)42-36-14-10-6-2)57(48-12-8-4)55(51-60-59)46-37-15-11-7-3;2*1-3-4-2;/h39-41,43,45,47,49-50H,5-33,36-38,42,44,46,48H2,1-4H3;2*1,3-4H2,2H3;/q;2*-1;+2.
What are the key properties of butane;1-[2-butyl-3-(diazomethylidene)-1-(2-hexacos-3-ynylphenyl)non-1-enyl]-3-hexylbenzene;palladium(2+)?
butane;1-[2-butyl-3-(diazomethylidene)-1-(2-hexacos-3-ynylphenyl)non-1-enyl]-3-hexylbenzene;palladium(2+) has a molecular weight of 1038.04 g/mol, XLogP of 21.98, 40 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butane;1-[2-butyl-3-(diazomethylidene)-1-(2-hexacos-3-ynylphenyl)non-1-enyl]-3-hexylbenzene;palladium(2+) is sourced from PubChem (CID 87958857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).