1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(3-octylphenyl)oct-1-enyl]benzene;palladium(2+);bis(pentacosane)

C87H156N2Pd — CID 87958824

About 1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(3-octylphenyl)oct-1-enyl]benzene;palladium(2+);bis(pentacosane)

1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(3-octylphenyl)oct-1-enyl]benzene;palladium(2+);bis(pentacosane) (PubChem CID 87958824) has the molecular formula C87H156N2Pd and a molecular weight of 1336.64 g/mol. Its IUPAC name is 1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(3-octylphenyl)oct-1-enyl]benzene;palladium(2+);bis(pentacosane).

Molecular Properties

• Compound Name: 1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(3-octylphenyl)oct-1-enyl]benzene;palladium(2+);bis(pentacosane)
• PubChem CID: 87958824
• Molecular Formula: C87H156N2Pd
• Molecular Weight: 1336.64 g/mol
• Exact Mass: 1335.13
• IUPAC Name: 1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(3-octylphenyl)oct-1-enyl]benzene;palladium(2+);bis(pentacosane)
• SMILES: CCCCCCCCc1cccc(C(=C(CCCC)C(=C=[N+]=[N-])CCCCC)c2ccc(CCCC)cc2)c1.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCC.[Pd+2]
• InChI: InChI=1S/C37H54N2.2C25H51.Pd/c1-5-9-13-14-15-17-20-32-21-18-23-34(29-32)37(33-27-25-31(26-28-33)19-11-7-3)36(24-12-8-4)35(30-39-38)22-16-10-6-2;2*1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2;/h18,21,23,25-29H,5-17,19-20,22,24H2,1-4H3;2*1,3-25H2,2H3;/q;2*-1;+2
• InChIKey: FHLJRKCLTKRKBH-UHFFFAOYSA-N
• XLogP: 30.95
• TPSA: 36.40 Ų
• Rotatable Bonds: 64
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1336.64
LogP ≤ 5	30.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

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'}

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(3-octylphenyl)oct-1-enyl]benzene;palladium(2+);bis(pentacosane)?

The IUPAC name of 1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(3-octylphenyl)oct-1-enyl]benzene;palladium(2+);bis(pentacosane) (CID 87958824) is 1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(3-octylphenyl)oct-1-enyl]benzene;palladium(2+);bis(pentacosane).

What is the SMILES notation for 1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(3-octylphenyl)oct-1-enyl]benzene;palladium(2+);bis(pentacosane)?

The canonical SMILES for 1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(3-octylphenyl)oct-1-enyl]benzene;palladium(2+);bis(pentacosane) is CCCCCCCCc1cccc(C(=C(CCCC)C(=C=[N+]=[N-])CCCCC)c2ccc(CCCC)cc2)c1.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCC.[Pd+2].

What is the InChIKey of 1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(3-octylphenyl)oct-1-enyl]benzene;palladium(2+);bis(pentacosane)?

The InChIKey is FHLJRKCLTKRKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54N2.2C25H51.Pd/c1-5-9-13-14-15-17-20-32-21-18-23-34(29-32)37(33-27-25-31(26-28-33)19-11-7-3)36(24-12-8-4)35(30-39-38)22-16-10-6-2;2*1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2;/h18,21,23,25-29H,5-17,19-20,22,24H2,1-4H3;2*1,3-25H2,2H3;/q;2*-1;+2.

What are the key properties of 1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(3-octylphenyl)oct-1-enyl]benzene;palladium(2+);bis(pentacosane)?

1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(3-octylphenyl)oct-1-enyl]benzene;palladium(2+);bis(pentacosane) has a molecular weight of 1336.64 g/mol, XLogP of 30.95, 64 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(3-octylphenyl)oct-1-enyl]benzene;palladium(2+);bis(pentacosane) is sourced from PubChem (CID 87958824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).