butane;1-[3-(diazomethylidene)-1-(4-methylphenyl)hept-1-enyl]-2-pentadec-3-ynylbenzene;palladium(2+)

C44H66N2Pd — CID 87959929

IUPACbutane;1-[3-(diazomethylidene)-1-(4-methylphenyl)hept-1-enyl]-2-pentadec-3-ynylbenzene;palladium(2+)
SMILESCCCCCCCCCCCC#CCCc1ccccc1C(=CC(=C=[N+]=[N-])CCCC)c1ccc(C)cc1.[CH2-]CCC.[CH2-]CCC.[Pd+2]
InChIInChI=1S/C36H48N2.2C4H9.Pd/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-22-33-23-19-20-24-35(33)36(34-27-25-31(3)26-28-34)29-32(30-38-37)21-7-5-2;2*1-3-4-2;/h19-20,23-29H,4-15,18,21-22H2,1-3H3;2*1,3-4H2,2H3;/q;2*-1;+2
InChIKeyIQBBCWOOJFNIEL-UHFFFAOYSA-N
MW729.45 g/mol
LogP13.54
Rot. Bonds19

About butane;1-[3-(diazomethylidene)-1-(4-methylphenyl)hept-1-enyl]-2-pentadec-3-ynylbenzene;palladium(2+)

butane;1-[3-(diazomethylidene)-1-(4-methylphenyl)hept-1-enyl]-2-pentadec-3-ynylbenzene;palladium(2+) (PubChem CID 87959929) has the molecular formula C44H66N2Pd and a molecular weight of 729.45 g/mol. Its IUPAC name is butane;1-[3-(diazomethylidene)-1-(4-methylphenyl)hept-1-enyl]-2-pentadec-3-ynylbenzene;palladium(2+).

Molecular Properties

Compound Namebutane;1-[3-(diazomethylidene)-1-(4-methylphenyl)hept-1-enyl]-2-pentadec-3-ynylbenzene;palladium(2+)
PubChem CID87959929
Molecular FormulaC44H66N2Pd
Molecular Weight729.45 g/mol
Exact Mass728.43
IUPAC Namebutane;1-[3-(diazomethylidene)-1-(4-methylphenyl)hept-1-enyl]-2-pentadec-3-ynylbenzene;palladium(2+)
SMILESCCCCCCCCCCCC#CCCc1ccccc1C(=CC(=C=[N+]=[N-])CCCC)c1ccc(C)cc1.[CH2-]CCC.[CH2-]CCC.[Pd+2]
InChIInChI=1S/C36H48N2.2C4H9.Pd/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-22-33-23-19-20-24-35(33)36(34-27-25-31(3)26-28-34)29-32(30-38-37)21-7-5-2;2*1-3-4-2;/h19-20,23-29H,4-15,18,21-22H2,1-3H3;2*1,3-4H2,2H3;/q;2*-1;+2
InChIKeyIQBBCWOOJFNIEL-UHFFFAOYSA-N
XLogP13.54
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.45
LogP ≤ 513.54
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-[3-(diazomethylidene)-1-(4-methylphenyl)hept-1-enyl]-2-pentadec-3-ynylbenzene
CID 87959930
1-butyl-4-[3-(diazomethylidene)-1-(2-pentadec-3-enylphenyl)heptacos-1-enyl]benzene;nickel(2+);bis(octane)
CID 87960133
1-[3-(diazomethylidene)-1-(2-henicos-4-enylphenyl)oct-1-enyl]-2-tricos-4-enylbenzene
CID 173203247
1-butyl-4-[3-(diazomethylidene)-1-(2-undec-3-enylphenyl)non-1-enyl]benzene;methylbenzene;nickel(2+)
CID 87959700
butane;1-[2-butyl-3-(diazomethylidene)-1-(2-hexacos-3-ynylphenyl)non-1-enyl]-3-hexylbenzene;palladium(2+)
CID 87958857
1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(2-tetracos-4-ynylphenyl)hept-1-enyl]benzene
CID 87959256
5-[3-(diazomethylidene)-1-(3,4,5-trihexylphenyl)hept-1-enyl]-1,2,3-trimethylbenzene;bis(dodec-1-yne);palladium(2+)
CID 87960645
5-[3-(diazomethylidene)-1-(3,4,5-triethylphenyl)hept-1-enyl]-1,2,3-tripentylbenzene;nickel(2+);bis(tridecane)
CID 87960092
1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(2-tetracos-4-ynylphenyl)hept-1-enyl]benzene;carbanide;nickel(2+)
CID 87959255
1-butyl-3-[2-(2-diazoethenyl)-1-(2-octacos-3-ynylphenyl)dec-1-enyl]benzene
CID 87959679
5-N,6-N-bis(2-hexacos-3-ynylphenyl)undecane-5,6-diimine
CID 87875951
1-butyl-3-[4-diazo-1-(2-hexacos-4-enylphenyl)-3-methylbuta-1,3-dienyl]benzene;ethane;nickel(2+)
CID 87960022

Frequently Asked Questions

What is the IUPAC name of butane;1-[3-(diazomethylidene)-1-(4-methylphenyl)hept-1-enyl]-2-pentadec-3-ynylbenzene;palladium(2+)?
The IUPAC name of butane;1-[3-(diazomethylidene)-1-(4-methylphenyl)hept-1-enyl]-2-pentadec-3-ynylbenzene;palladium(2+) (CID 87959929) is butane;1-[3-(diazomethylidene)-1-(4-methylphenyl)hept-1-enyl]-2-pentadec-3-ynylbenzene;palladium(2+).
What is the SMILES notation for butane;1-[3-(diazomethylidene)-1-(4-methylphenyl)hept-1-enyl]-2-pentadec-3-ynylbenzene;palladium(2+)?
The canonical SMILES for butane;1-[3-(diazomethylidene)-1-(4-methylphenyl)hept-1-enyl]-2-pentadec-3-ynylbenzene;palladium(2+) is CCCCCCCCCCCC#CCCc1ccccc1C(=CC(=C=[N+]=[N-])CCCC)c1ccc(C)cc1.[CH2-]CCC.[CH2-]CCC.[Pd+2].
What is the InChIKey of butane;1-[3-(diazomethylidene)-1-(4-methylphenyl)hept-1-enyl]-2-pentadec-3-ynylbenzene;palladium(2+)?
The InChIKey is IQBBCWOOJFNIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N2.2C4H9.Pd/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-22-33-23-19-20-24-35(33)36(34-27-25-31(3)26-28-34)29-32(30-38-37)21-7-5-2;2*1-3-4-2;/h19-20,23-29H,4-15,18,21-22H2,1-3H3;2*1,3-4H2,2H3;/q;2*-1;+2.
What are the key properties of butane;1-[3-(diazomethylidene)-1-(4-methylphenyl)hept-1-enyl]-2-pentadec-3-ynylbenzene;palladium(2+)?
butane;1-[3-(diazomethylidene)-1-(4-methylphenyl)hept-1-enyl]-2-pentadec-3-ynylbenzene;palladium(2+) has a molecular weight of 729.45 g/mol, XLogP of 13.54, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butane;1-[3-(diazomethylidene)-1-(4-methylphenyl)hept-1-enyl]-2-pentadec-3-ynylbenzene;palladium(2+) is sourced from PubChem (CID 87959929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).