[2,6-dibromo-4-[2-[3,5-dibromo-4-[4-(2,5-dioxopyrrol-1-yl)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate

C37H22Br4N2O8 — CID 101411593

About [2,6-dibromo-4-[2-[3,5-dibromo-4-[4-(2,5-dioxopyrrol-1-yl)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate

[2,6-dibromo-4-[2-[3,5-dibromo-4-[4-(2,5-dioxopyrrol-1-yl)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate (PubChem CID 101411593) has the molecular formula C37H22Br4N2O8 and a molecular weight of 942.20 g/mol. Its IUPAC name is [2,6-dibromo-4-[2-[3,5-dibromo-4-[4-(2,5-dioxopyrrol-1-yl)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate.

Molecular Properties

• Compound Name: [2,6-dibromo-4-[2-[3,5-dibromo-4-[4-(2,5-dioxopyrrol-1-yl)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate
• PubChem CID: 101411593
• Molecular Formula: C37H22Br4N2O8
• Molecular Weight: 942.20 g/mol
• Exact Mass: 937.81
• IUPAC Name: [2,6-dibromo-4-[2-[3,5-dibromo-4-[4-(2,5-dioxopyrrol-1-yl)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate
• SMILES: CC(C)(c1cc(Br)c(OC(=O)c2ccc(N3C(=O)C=CC3=O)cc2)c(Br)c1)c1cc(Br)c(OC(=O)c2ccc(N3C(=O)C=CC3=O)cc2)c(Br)c1
• InChI: InChI=1S/C37H22Br4N2O8/c1-37(2,21-15-25(38)33(26(39)16-21)50-35(48)19-3-7-23(8-4-19)42-29(44)11-12-30(42)45)22-17-27(40)34(28(41)18-22)51-36(49)20-5-9-24(10-6-20)43-31(46)13-14-32(43)47/h3-18H,1-2H3
• InChIKey: HYBISYDEZLSRRM-UHFFFAOYSA-N
• XLogP: 8.36
• TPSA: 127.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	942.20
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2,6-dibromo-4-[2-[3,5-dibromo-4-[4-(2,5-dioxopyrrol-1-yl)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate?

The IUPAC name of [2,6-dibromo-4-[2-[3,5-dibromo-4-[4-(2,5-dioxopyrrol-1-yl)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate (CID 101411593) is [2,6-dibromo-4-[2-[3,5-dibromo-4-[4-(2,5-dioxopyrrol-1-yl)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate.

What is the SMILES notation for [2,6-dibromo-4-[2-[3,5-dibromo-4-[4-(2,5-dioxopyrrol-1-yl)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate?

The canonical SMILES for [2,6-dibromo-4-[2-[3,5-dibromo-4-[4-(2,5-dioxopyrrol-1-yl)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate is CC(C)(c1cc(Br)c(OC(=O)c2ccc(N3C(=O)C=CC3=O)cc2)c(Br)c1)c1cc(Br)c(OC(=O)c2ccc(N3C(=O)C=CC3=O)cc2)c(Br)c1.

What is the InChIKey of [2,6-dibromo-4-[2-[3,5-dibromo-4-[4-(2,5-dioxopyrrol-1-yl)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate?

The InChIKey is HYBISYDEZLSRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22Br4N2O8/c1-37(2,21-15-25(38)33(26(39)16-21)50-35(48)19-3-7-23(8-4-19)42-29(44)11-12-30(42)45)22-17-27(40)34(28(41)18-22)51-36(49)20-5-9-24(10-6-20)43-31(46)13-14-32(43)47/h3-18H,1-2H3.

What are the key properties of [2,6-dibromo-4-[2-[3,5-dibromo-4-[4-(2,5-dioxopyrrol-1-yl)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate?

[2,6-dibromo-4-[2-[3,5-dibromo-4-[4-(2,5-dioxopyrrol-1-yl)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate has a molecular weight of 942.20 g/mol, XLogP of 8.36, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2,6-dibromo-4-[2-[3,5-dibromo-4-[4-(2,5-dioxopyrrol-1-yl)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate is sourced from PubChem (CID 101411593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).