3,7-dimethyl-2,8-dioctoxydibenzofuran;bis([2-(2-diphenylphosphaniumylphenyl)phenyl]-diphenylphosphanium);palladium

C102H104O3P4Pd+4 — CID 159402027

About 3,7-dimethyl-2,8-dioctoxydibenzofuran;bis([2-(2-diphenylphosphaniumylphenyl)phenyl]-diphenylphosphanium);palladium

3,7-dimethyl-2,8-dioctoxydibenzofuran;bis([2-(2-diphenylphosphaniumylphenyl)phenyl]-diphenylphosphanium);palladium (PubChem CID 159402027) has the molecular formula C102H104O3P4Pd+4 and a molecular weight of 1608.27 g/mol. Its IUPAC name is 3,7-dimethyl-2,8-dioctoxydibenzofuran;bis([2-(2-diphenylphosphaniumylphenyl)phenyl]-diphenylphosphanium);palladium.

Molecular Properties

• Compound Name: 3,7-dimethyl-2,8-dioctoxydibenzofuran;bis([2-(2-diphenylphosphaniumylphenyl)phenyl]-diphenylphosphanium);palladium
• PubChem CID: 159402027
• Molecular Formula: C102H104O3P4Pd+4
• Molecular Weight: 1608.27 g/mol
• Exact Mass: 1606.59
• IUPAC Name: 3,7-dimethyl-2,8-dioctoxydibenzofuran;bis([2-(2-diphenylphosphaniumylphenyl)phenyl]-diphenylphosphanium);palladium
• SMILES: CCCCCCCCOc1cc2c(cc1C)oc1cc(C)c(OCCCCCCCC)cc12.[Pd].c1ccc([PH+](c2ccccc2)c2ccccc2-c2ccccc2[PH+](c2ccccc2)c2ccccc2)cc1.c1ccc([PH+](c2ccccc2)c2ccccc2-c2ccccc2[PH+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/2C36H28P2.C30H44O3.Pd/c2*1-5-17-29(18-6-1)37(30-19-7-2-8-20-30)35-27-15-13-25-33(35)34-26-14-16-28-36(34)38(31-21-9-3-10-22-31)32-23-11-4-12-24-32;1-5-7-9-11-13-15-17-31-27-21-25-26-22-28(32-18-16-14-12-10-8-6-2)24(4)20-30(26)33-29(25)19-23(27)3;/h2*1-28H;19-22H,5-18H2,1-4H3;/p+4
• InChIKey: HJAOPJISEUHRKY-UHFFFAOYSA-R
• XLogP: 22.35
• TPSA: 31.60 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 30
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1608.27
LogP ≤ 5	22.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-2,8-dioctoxydibenzofuran;bis([2-(2-diphenylphosphaniumylphenyl)phenyl]-diphenylphosphanium);palladium?

The IUPAC name of 3,7-dimethyl-2,8-dioctoxydibenzofuran;bis([2-(2-diphenylphosphaniumylphenyl)phenyl]-diphenylphosphanium);palladium (CID 159402027) is 3,7-dimethyl-2,8-dioctoxydibenzofuran;bis([2-(2-diphenylphosphaniumylphenyl)phenyl]-diphenylphosphanium);palladium.

What is the SMILES notation for 3,7-dimethyl-2,8-dioctoxydibenzofuran;bis([2-(2-diphenylphosphaniumylphenyl)phenyl]-diphenylphosphanium);palladium?

The canonical SMILES for 3,7-dimethyl-2,8-dioctoxydibenzofuran;bis([2-(2-diphenylphosphaniumylphenyl)phenyl]-diphenylphosphanium);palladium is CCCCCCCCOc1cc2c(cc1C)oc1cc(C)c(OCCCCCCCC)cc12.[Pd].c1ccc([PH+](c2ccccc2)c2ccccc2-c2ccccc2[PH+](c2ccccc2)c2ccccc2)cc1.c1ccc([PH+](c2ccccc2)c2ccccc2-c2ccccc2[PH+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 3,7-dimethyl-2,8-dioctoxydibenzofuran;bis([2-(2-diphenylphosphaniumylphenyl)phenyl]-diphenylphosphanium);palladium?

The InChIKey is HJAOPJISEUHRKY-UHFFFAOYSA-R. The full InChI is InChI=1S/2C36H28P2.C30H44O3.Pd/c2*1-5-17-29(18-6-1)37(30-19-7-2-8-20-30)35-27-15-13-25-33(35)34-26-14-16-28-36(34)38(31-21-9-3-10-22-31)32-23-11-4-12-24-32;1-5-7-9-11-13-15-17-31-27-21-25-26-22-28(32-18-16-14-12-10-8-6-2)24(4)20-30(26)33-29(25)19-23(27)3;/h2*1-28H;19-22H,5-18H2,1-4H3;/p+4.

What are the key properties of 3,7-dimethyl-2,8-dioctoxydibenzofuran;bis([2-(2-diphenylphosphaniumylphenyl)phenyl]-diphenylphosphanium);palladium?

3,7-dimethyl-2,8-dioctoxydibenzofuran;bis([2-(2-diphenylphosphaniumylphenyl)phenyl]-diphenylphosphanium);palladium has a molecular weight of 1608.27 g/mol, XLogP of 22.35, 30 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3,7-dimethyl-2,8-dioctoxydibenzofuran;bis([2-(2-diphenylphosphaniumylphenyl)phenyl]-diphenylphosphanium);palladium is sourced from PubChem (CID 159402027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).