1-bromopyrrolidine-2,5-dione;5,23-dibromo-11,17-diphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8(13),9,11,15(20),16,18,21(26),22,24-dodecaene;11,17-diphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15(20),16,18,21,23,25-dodecaene;oxolane

C80H58B2Br3N3O3 — CID 159666591

About 1-bromopyrrolidine-2,5-dione;5,23-dibromo-11,17-diphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8(13),9,11,15(20),16,18,21(26),22,24-dodecaene;11,17-diphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15(20),16,18,21,23,25-dodecaene;oxolane

1-bromopyrrolidine-2,5-dione;5,23-dibromo-11,17-diphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8(13),9,11,15(20),16,18,21(26),22,24-dodecaene;11,17-diphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15(20),16,18,21,23,25-dodecaene;oxolane (PubChem CID 159666591) has the molecular formula C80H58B2Br3N3O3 and a molecular weight of 1370.70 g/mol. Its IUPAC name is 1-bromopyrrolidine-2,5-dione;5,23-dibromo-11,17-diphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8(13),9,11,15(20),16,18,21(26),22,24-dodecaene;11,17-diphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15(20),16,18,21,23,25-dodecaene;oxolane.

Molecular Properties

• Compound Name: 1-bromopyrrolidine-2,5-dione;5,23-dibromo-11,17-diphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8(13),9,11,15(20),16,18,21(26),22,24-dodecaene;11,17-diphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15(20),16,18,21,23,25-dodecaene;oxolane
• PubChem CID: 159666591
• Molecular Formula: C80H58B2Br3N3O3
• Molecular Weight: 1370.70 g/mol
• Exact Mass: 1367.22
• IUPAC Name: 1-bromopyrrolidine-2,5-dione;5,23-dibromo-11,17-diphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8(13),9,11,15(20),16,18,21(26),22,24-dodecaene;11,17-diphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15(20),16,18,21,23,25-dodecaene;oxolane
• SMILES: Brc1ccc2c(c1)-c1ccc(-c3ccccc3)cc1B1c3cc(-c4ccccc4)ccc3-c3cc(Br)ccc3N12.C1CCOC1.O=C1CCC(=O)N1Br.c1ccc(-c2ccc3c(c2)B2c4cc(-c5ccccc5)ccc4-c4ccccc4N2c2ccccc2-3)cc1
• InChI: InChI=1S/C36H22BBr2N.C36H24BN.C4H4BrNO2.C4H8O/c38-27-13-17-35-31(21-27)29-15-11-25(23-7-3-1-4-8-23)19-33(29)37-34-20-26(24-9-5-2-6-10-24)12-16-30(34)32-22-28(39)14-18-36(32)40(35)37;1-3-11-25(12-4-1)27-19-21-29-31-15-7-9-17-35(31)38-36-18-10-8-16-32(36)30-22-20-28(26-13-5-2-6-14-26)24-34(30)37(38)33(29)23-27;5-6-3(7)1-2-4(6)8;1-2-4-5-3-1/h1-22H;1-24H;1-2H2;1-4H2
• InChIKey: MTMDZIOHUVCAFM-UHFFFAOYSA-N
• XLogP: 18.62
• TPSA: 53.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1370.70
LogP ≤ 5	18.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-bromopyrrolidine-2,5-dione;5,23-dibromo-11,17-diphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8(13),9,11,15(20),16,18,21(26),22,24-dodecaene;11,17-diphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15(20),16,18,21,23,25-dodecaene;oxolane?

The IUPAC name of 1-bromopyrrolidine-2,5-dione;5,23-dibromo-11,17-diphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8(13),9,11,15(20),16,18,21(26),22,24-dodecaene;11,17-diphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15(20),16,18,21,23,25-dodecaene;oxolane (CID 159666591) is 1-bromopyrrolidine-2,5-dione;5,23-dibromo-11,17-diphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8(13),9,11,15(20),16,18,21(26),22,24-dodecaene;11,17-diphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15(20),16,18,21,23,25-dodecaene;oxolane.

What is the SMILES notation for 1-bromopyrrolidine-2,5-dione;5,23-dibromo-11,17-diphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8(13),9,11,15(20),16,18,21(26),22,24-dodecaene;11,17-diphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15(20),16,18,21,23,25-dodecaene;oxolane?

The canonical SMILES for 1-bromopyrrolidine-2,5-dione;5,23-dibromo-11,17-diphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8(13),9,11,15(20),16,18,21(26),22,24-dodecaene;11,17-diphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15(20),16,18,21,23,25-dodecaene;oxolane is Brc1ccc2c(c1)-c1ccc(-c3ccccc3)cc1B1c3cc(-c4ccccc4)ccc3-c3cc(Br)ccc3N12.C1CCOC1.O=C1CCC(=O)N1Br.c1ccc(-c2ccc3c(c2)B2c4cc(-c5ccccc5)ccc4-c4ccccc4N2c2ccccc2-3)cc1.

What is the InChIKey of 1-bromopyrrolidine-2,5-dione;5,23-dibromo-11,17-diphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8(13),9,11,15(20),16,18,21(26),22,24-dodecaene;11,17-diphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15(20),16,18,21,23,25-dodecaene;oxolane?

The InChIKey is MTMDZIOHUVCAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22BBr2N.C36H24BN.C4H4BrNO2.C4H8O/c38-27-13-17-35-31(21-27)29-15-11-25(23-7-3-1-4-8-23)19-33(29)37-34-20-26(24-9-5-2-6-10-24)12-16-30(34)32-22-28(39)14-18-36(32)40(35)37;1-3-11-25(12-4-1)27-19-21-29-31-15-7-9-17-35(31)38-36-18-10-8-16-32(36)30-22-20-28(26-13-5-2-6-14-26)24-34(30)37(38)33(29)23-27;5-6-3(7)1-2-4(6)8;1-2-4-5-3-1/h1-22H;1-24H;1-2H2;1-4H2.

What are the key properties of 1-bromopyrrolidine-2,5-dione;5,23-dibromo-11,17-diphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8(13),9,11,15(20),16,18,21(26),22,24-dodecaene;11,17-diphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15(20),16,18,21,23,25-dodecaene;oxolane?

1-bromopyrrolidine-2,5-dione;5,23-dibromo-11,17-diphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8(13),9,11,15(20),16,18,21(26),22,24-dodecaene;11,17-diphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15(20),16,18,21,23,25-dodecaene;oxolane has a molecular weight of 1370.70 g/mol, XLogP of 18.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromopyrrolidine-2,5-dione;5,23-dibromo-11,17-diphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8(13),9,11,15(20),16,18,21(26),22,24-dodecaene;11,17-diphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15(20),16,18,21,23,25-dodecaene;oxolane is sourced from PubChem (CID 159666591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).