1-[2-(1-diazohex-1-en-2-yl)-1-(3,5-diethylphenyl)dec-1-enyl]-3,5-dipentylbenzene;bis(octacosane);palladium(2+)

C98H178N2Pd — CID 87958868

About 1-[2-(1-diazohex-1-en-2-yl)-1-(3,5-diethylphenyl)dec-1-enyl]-3,5-dipentylbenzene;bis(octacosane);palladium(2+)

1-[2-(1-diazohex-1-en-2-yl)-1-(3,5-diethylphenyl)dec-1-enyl]-3,5-dipentylbenzene;bis(octacosane);palladium(2+) (PubChem CID 87958868) has the molecular formula C98H178N2Pd and a molecular weight of 1490.94 g/mol. Its IUPAC name is 1-[2-(1-diazohex-1-en-2-yl)-1-(3,5-diethylphenyl)dec-1-enyl]-3,5-dipentylbenzene;bis(octacosane);palladium(2+).

Molecular Properties

• Compound Name: 1-[2-(1-diazohex-1-en-2-yl)-1-(3,5-diethylphenyl)dec-1-enyl]-3,5-dipentylbenzene;bis(octacosane);palladium(2+)
• PubChem CID: 87958868
• Molecular Formula: C98H178N2Pd
• Molecular Weight: 1490.94 g/mol
• Exact Mass: 1489.30
• IUPAC Name: 1-[2-(1-diazohex-1-en-2-yl)-1-(3,5-diethylphenyl)dec-1-enyl]-3,5-dipentylbenzene;bis(octacosane);palladium(2+)
• SMILES: CCCCCCCCC(C(=C=[N+]=[N-])CCCC)=C(c1cc(CC)cc(CC)c1)c1cc(CCCCC)cc(CCCCC)c1.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCCCCC.[Pd+2]
• InChI: InChI=1S/C42H64N2.2C28H57.Pd/c1-7-13-17-18-19-22-26-41(38(33-44-43)25-16-10-4)42(39-29-34(11-5)27-35(12-6)30-39)40-31-36(23-20-14-8-2)28-37(32-40)24-21-15-9-3;2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h27-32H,7-26H2,1-6H3;2*1,3-28H2,2H3;/q;2*-1;+2
• InChIKey: JZVCQRFDGXNQHE-UHFFFAOYSA-N
• XLogP: 34.81
• TPSA: 36.40 Ų
• Rotatable Bonds: 73
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1490.94
LogP ≤ 5	34.81
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-[2-(1-diazohex-1-en-2-yl)-1-(3,5-diethylphenyl)dec-1-enyl]-3,5-dipentylbenzene;bis(octacosane);palladium(2+)?

The IUPAC name of 1-[2-(1-diazohex-1-en-2-yl)-1-(3,5-diethylphenyl)dec-1-enyl]-3,5-dipentylbenzene;bis(octacosane);palladium(2+) (CID 87958868) is 1-[2-(1-diazohex-1-en-2-yl)-1-(3,5-diethylphenyl)dec-1-enyl]-3,5-dipentylbenzene;bis(octacosane);palladium(2+).

What is the SMILES notation for 1-[2-(1-diazohex-1-en-2-yl)-1-(3,5-diethylphenyl)dec-1-enyl]-3,5-dipentylbenzene;bis(octacosane);palladium(2+)?

The canonical SMILES for 1-[2-(1-diazohex-1-en-2-yl)-1-(3,5-diethylphenyl)dec-1-enyl]-3,5-dipentylbenzene;bis(octacosane);palladium(2+) is CCCCCCCCC(C(=C=[N+]=[N-])CCCC)=C(c1cc(CC)cc(CC)c1)c1cc(CCCCC)cc(CCCCC)c1.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCCCCC.[Pd+2].

What is the InChIKey of 1-[2-(1-diazohex-1-en-2-yl)-1-(3,5-diethylphenyl)dec-1-enyl]-3,5-dipentylbenzene;bis(octacosane);palladium(2+)?

The InChIKey is JZVCQRFDGXNQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H64N2.2C28H57.Pd/c1-7-13-17-18-19-22-26-41(38(33-44-43)25-16-10-4)42(39-29-34(11-5)27-35(12-6)30-39)40-31-36(23-20-14-8-2)28-37(32-40)24-21-15-9-3;2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h27-32H,7-26H2,1-6H3;2*1,3-28H2,2H3;/q;2*-1;+2.

What are the key properties of 1-[2-(1-diazohex-1-en-2-yl)-1-(3,5-diethylphenyl)dec-1-enyl]-3,5-dipentylbenzene;bis(octacosane);palladium(2+)?

1-[2-(1-diazohex-1-en-2-yl)-1-(3,5-diethylphenyl)dec-1-enyl]-3,5-dipentylbenzene;bis(octacosane);palladium(2+) has a molecular weight of 1490.94 g/mol, XLogP of 34.81, 73 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1-diazohex-1-en-2-yl)-1-(3,5-diethylphenyl)dec-1-enyl]-3,5-dipentylbenzene;bis(octacosane);palladium(2+) is sourced from PubChem (CID 87958868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).