1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dipentylphenyl)undec-1-enyl]benzene;bis(hexadecane);palladium(2+)

C78H138N2Pd — CID 87958974

About 1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dipentylphenyl)undec-1-enyl]benzene;bis(hexadecane);palladium(2+)

1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dipentylphenyl)undec-1-enyl]benzene;bis(hexadecane);palladium(2+) (PubChem CID 87958974) has the molecular formula C78H138N2Pd and a molecular weight of 1210.40 g/mol. Its IUPAC name is 1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dipentylphenyl)undec-1-enyl]benzene;bis(hexadecane);palladium(2+).

Molecular Properties

• Compound Name: 1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dipentylphenyl)undec-1-enyl]benzene;bis(hexadecane);palladium(2+)
• PubChem CID: 87958974
• Molecular Formula: C78H138N2Pd
• Molecular Weight: 1210.40 g/mol
• Exact Mass: 1208.99
• IUPAC Name: 1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dipentylphenyl)undec-1-enyl]benzene;bis(hexadecane);palladium(2+)
• SMILES: CCCCCCCCC(=C=[N+]=[N-])C(CCCC)=C(c1cc(CCCC)cc(CCCC)c1)c1cc(CCCCC)cc(CCCCC)c1.[CH2-]CCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCC.[Pd+2]
• InChI: InChI=1S/C46H72N2.2C16H33.Pd/c1-7-13-19-20-21-24-29-42(37-48-47)45(30-18-12-6)46(43-33-38(25-16-10-4)31-39(34-43)26-17-11-5)44-35-40(27-22-14-8-2)32-41(36-44)28-23-15-9-3;2*1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;/h31-36H,7-30H2,1-6H3;2*1,3-16H2,2H3;/q;2*-1;+2
• InChIKey: RJTWWFFAUKHYCS-UHFFFAOYSA-N
• XLogP: 27.01
• TPSA: 36.40 Ų
• Rotatable Bonds: 53
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1210.40
LogP ≤ 5	27.01
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 1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dipentylphenyl)undec-1-enyl]benzene;bis(hexadecane);palladium(2+)?

The IUPAC name of 1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dipentylphenyl)undec-1-enyl]benzene;bis(hexadecane);palladium(2+) (CID 87958974) is 1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dipentylphenyl)undec-1-enyl]benzene;bis(hexadecane);palladium(2+).

What is the SMILES notation for 1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dipentylphenyl)undec-1-enyl]benzene;bis(hexadecane);palladium(2+)?

The canonical SMILES for 1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dipentylphenyl)undec-1-enyl]benzene;bis(hexadecane);palladium(2+) is CCCCCCCCC(=C=[N+]=[N-])C(CCCC)=C(c1cc(CCCC)cc(CCCC)c1)c1cc(CCCCC)cc(CCCCC)c1.[CH2-]CCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCC.[Pd+2].

What is the InChIKey of 1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dipentylphenyl)undec-1-enyl]benzene;bis(hexadecane);palladium(2+)?

The InChIKey is RJTWWFFAUKHYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H72N2.2C16H33.Pd/c1-7-13-19-20-21-24-29-42(37-48-47)45(30-18-12-6)46(43-33-38(25-16-10-4)31-39(34-43)26-17-11-5)44-35-40(27-22-14-8-2)32-41(36-44)28-23-15-9-3;2*1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;/h31-36H,7-30H2,1-6H3;2*1,3-16H2,2H3;/q;2*-1;+2.

What are the key properties of 1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dipentylphenyl)undec-1-enyl]benzene;bis(hexadecane);palladium(2+)?

1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dipentylphenyl)undec-1-enyl]benzene;bis(hexadecane);palladium(2+) has a molecular weight of 1210.40 g/mol, XLogP of 27.01, 53 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dipentylphenyl)undec-1-enyl]benzene;bis(hexadecane);palladium(2+) is sourced from PubChem (CID 87958974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).