bis[bis(phosphanyl)phosphanyl]-phosphanylphosphane;1-O-(2,5-dioxopyrrolidin-1-yl) 5-O-phenyl 2-bromo-2,4,4-trimethylpentanedioate

C18H30BrNO6P8 — CID 91383243

About bis[bis(phosphanyl)phosphanyl]-phosphanylphosphane;1-O-(2,5-dioxopyrrolidin-1-yl) 5-O-phenyl 2-bromo-2,4,4-trimethylpentanedioate

bis[bis(phosphanyl)phosphanyl]-phosphanylphosphane;1-O-(2,5-dioxopyrrolidin-1-yl) 5-O-phenyl 2-bromo-2,4,4-trimethylpentanedioate (PubChem CID 91383243) has the molecular formula C18H30BrNO6P8 and a molecular weight of 684.13 g/mol. Its IUPAC name is bis[bis(phosphanyl)phosphanyl]-phosphanylphosphane;1-O-(2,5-dioxopyrrolidin-1-yl) 5-O-phenyl 2-bromo-2,4,4-trimethylpentanedioate.

Molecular Properties

• Compound Name: bis[bis(phosphanyl)phosphanyl]-phosphanylphosphane;1-O-(2,5-dioxopyrrolidin-1-yl) 5-O-phenyl 2-bromo-2,4,4-trimethylpentanedioate
• PubChem CID: 91383243
• Molecular Formula: C18H30BrNO6P8
• Molecular Weight: 684.13 g/mol
• Exact Mass: 682.92
• IUPAC Name: bis[bis(phosphanyl)phosphanyl]-phosphanylphosphane;1-O-(2,5-dioxopyrrolidin-1-yl) 5-O-phenyl 2-bromo-2,4,4-trimethylpentanedioate
• SMILES: CC(C)(CC(C)(Br)C(=O)ON1C(=O)CCC1=O)C(=O)Oc1ccccc1.PP(P)P(P)P(P)P
• InChI: InChI=1S/C18H20BrNO6.H10P8/c1-17(2,15(23)25-12-7-5-4-6-8-12)11-18(3,19)16(24)26-20-13(21)9-10-14(20)22;1-6(2)8(5)7(3)4/h4-8H,9-11H2,1-3H3;1-5H2
• InChIKey: BDJDTQNEKVMCGL-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 89.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.13
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[bis(phosphanyl)phosphanyl]-phosphanylphosphane;1-O-(2,5-dioxopyrrolidin-1-yl) 5-O-phenyl 2-bromo-2,4,4-trimethylpentanedioate?

The IUPAC name of bis[bis(phosphanyl)phosphanyl]-phosphanylphosphane;1-O-(2,5-dioxopyrrolidin-1-yl) 5-O-phenyl 2-bromo-2,4,4-trimethylpentanedioate (CID 91383243) is bis[bis(phosphanyl)phosphanyl]-phosphanylphosphane;1-O-(2,5-dioxopyrrolidin-1-yl) 5-O-phenyl 2-bromo-2,4,4-trimethylpentanedioate.

What is the SMILES notation for bis[bis(phosphanyl)phosphanyl]-phosphanylphosphane;1-O-(2,5-dioxopyrrolidin-1-yl) 5-O-phenyl 2-bromo-2,4,4-trimethylpentanedioate?

The canonical SMILES for bis[bis(phosphanyl)phosphanyl]-phosphanylphosphane;1-O-(2,5-dioxopyrrolidin-1-yl) 5-O-phenyl 2-bromo-2,4,4-trimethylpentanedioate is CC(C)(CC(C)(Br)C(=O)ON1C(=O)CCC1=O)C(=O)Oc1ccccc1.PP(P)P(P)P(P)P.

What is the InChIKey of bis[bis(phosphanyl)phosphanyl]-phosphanylphosphane;1-O-(2,5-dioxopyrrolidin-1-yl) 5-O-phenyl 2-bromo-2,4,4-trimethylpentanedioate?

The InChIKey is BDJDTQNEKVMCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO6.H10P8/c1-17(2,15(23)25-12-7-5-4-6-8-12)11-18(3,19)16(24)26-20-13(21)9-10-14(20)22;1-6(2)8(5)7(3)4/h4-8H,9-11H2,1-3H3;1-5H2.

What are the key properties of bis[bis(phosphanyl)phosphanyl]-phosphanylphosphane;1-O-(2,5-dioxopyrrolidin-1-yl) 5-O-phenyl 2-bromo-2,4,4-trimethylpentanedioate?

bis[bis(phosphanyl)phosphanyl]-phosphanylphosphane;1-O-(2,5-dioxopyrrolidin-1-yl) 5-O-phenyl 2-bromo-2,4,4-trimethylpentanedioate has a molecular weight of 684.13 g/mol, XLogP of 6.98, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis[bis(phosphanyl)phosphanyl]-phosphanylphosphane;1-O-(2,5-dioxopyrrolidin-1-yl) 5-O-phenyl 2-bromo-2,4,4-trimethylpentanedioate is sourced from PubChem (CID 91383243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).