6,20,29-tribromo-2,24,25-trioxa-10,13,16,33-tetraza-1-thallapentacyclo[11.11.11.03,8.018,23.026,31]pentatriaconta-3(8),4,6,9,16,18(23),19,21,26(31),27,29,32-dodecaene

C27H24Br3N4O3Tl — CID 16711319

About 6,20,29-tribromo-2,24,25-trioxa-10,13,16,33-tetraza-1-thallapentacyclo[11.11.11.03,8.018,23.026,31]pentatriaconta-3(8),4,6,9,16,18(23),19,21,26(31),27,29,32-dodecaene

6,20,29-tribromo-2,24,25-trioxa-10,13,16,33-tetraza-1-thallapentacyclo[11.11.11.03,8.018,23.026,31]pentatriaconta-3(8),4,6,9,16,18(23),19,21,26(31),27,29,32-dodecaene (PubChem CID 16711319) has the molecular formula C27H24Br3N4O3Tl and a molecular weight of 896.61 g/mol. Its IUPAC name is 6,20,29-tribromo-2,24,25-trioxa-10,13,16,33-tetraza-1-thallapentacyclo[11.11.11.03,8.018,23.026,31]pentatriaconta-3(8),4,6,9,16,18(23),19,21,26(31),27,29,32-dodecaene.

Molecular Properties

• Compound Name: 6,20,29-tribromo-2,24,25-trioxa-10,13,16,33-tetraza-1-thallapentacyclo[11.11.11.03,8.018,23.026,31]pentatriaconta-3(8),4,6,9,16,18(23),19,21,26(31),27,29,32-dodecaene
• PubChem CID: 16711319
• Molecular Formula: C27H24Br3N4O3Tl
• Molecular Weight: 896.61 g/mol
• Exact Mass: 893.91
• IUPAC Name: 6,20,29-tribromo-2,24,25-trioxa-10,13,16,33-tetraza-1-thallapentacyclo[11.11.11.03,8.018,23.026,31]pentatriaconta-3(8),4,6,9,16,18(23),19,21,26(31),27,29,32-dodecaene
• SMILES: Brc1ccc2c(c1)/C=N\CCN1CC/N=C\c3cc(Br)ccc3O[Tl](O2)Oc2ccc(Br)cc2/C=N/CC1
• InChI: InChI=1S/C27H27Br3N4O3.Tl/c28-22-1-4-25(35)19(13-22)16-31-7-10-34(11-8-32-17-20-14-23(29)2-5-26(20)36)12-9-33-18-21-15-24(30)3-6-27(21)37;/h1-6,13-18,35-37H,7-12H2;/q;+3/p-3/b31-16-,32-17-,33-18+
• InChIKey: MBTPXWSUDKALJX-PEWRIJSDSA-K
• XLogP: 6.08
• TPSA: 68.01 Ų
• H-Bond Acceptors: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.61
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6,20,29-tribromo-2,24,25-trioxa-10,13,16,33-tetraza-1-thallapentacyclo[11.11.11.03,8.018,23.026,31]pentatriaconta-3(8),4,6,9,16,18(23),19,21,26(31),27,29,32-dodecaene?

The IUPAC name of 6,20,29-tribromo-2,24,25-trioxa-10,13,16,33-tetraza-1-thallapentacyclo[11.11.11.03,8.018,23.026,31]pentatriaconta-3(8),4,6,9,16,18(23),19,21,26(31),27,29,32-dodecaene (CID 16711319) is 6,20,29-tribromo-2,24,25-trioxa-10,13,16,33-tetraza-1-thallapentacyclo[11.11.11.03,8.018,23.026,31]pentatriaconta-3(8),4,6,9,16,18(23),19,21,26(31),27,29,32-dodecaene.

What is the SMILES notation for 6,20,29-tribromo-2,24,25-trioxa-10,13,16,33-tetraza-1-thallapentacyclo[11.11.11.03,8.018,23.026,31]pentatriaconta-3(8),4,6,9,16,18(23),19,21,26(31),27,29,32-dodecaene?

The canonical SMILES for 6,20,29-tribromo-2,24,25-trioxa-10,13,16,33-tetraza-1-thallapentacyclo[11.11.11.03,8.018,23.026,31]pentatriaconta-3(8),4,6,9,16,18(23),19,21,26(31),27,29,32-dodecaene is Brc1ccc2c(c1)/C=N\CCN1CC/N=C\c3cc(Br)ccc3O[Tl](O2)Oc2ccc(Br)cc2/C=N/CC1.

What is the InChIKey of 6,20,29-tribromo-2,24,25-trioxa-10,13,16,33-tetraza-1-thallapentacyclo[11.11.11.03,8.018,23.026,31]pentatriaconta-3(8),4,6,9,16,18(23),19,21,26(31),27,29,32-dodecaene?

The InChIKey is MBTPXWSUDKALJX-PEWRIJSDSA-K. The full InChI is InChI=1S/C27H27Br3N4O3.Tl/c28-22-1-4-25(35)19(13-22)16-31-7-10-34(11-8-32-17-20-14-23(29)2-5-26(20)36)12-9-33-18-21-15-24(30)3-6-27(21)37;/h1-6,13-18,35-37H,7-12H2;/q;+3/p-3/b31-16-,32-17-,33-18+;.

What are the key properties of 6,20,29-tribromo-2,24,25-trioxa-10,13,16,33-tetraza-1-thallapentacyclo[11.11.11.03,8.018,23.026,31]pentatriaconta-3(8),4,6,9,16,18(23),19,21,26(31),27,29,32-dodecaene?

6,20,29-tribromo-2,24,25-trioxa-10,13,16,33-tetraza-1-thallapentacyclo[11.11.11.03,8.018,23.026,31]pentatriaconta-3(8),4,6,9,16,18(23),19,21,26(31),27,29,32-dodecaene has a molecular weight of 896.61 g/mol, XLogP of 6.08, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6,20,29-tribromo-2,24,25-trioxa-10,13,16,33-tetraza-1-thallapentacyclo[11.11.11.03,8.018,23.026,31]pentatriaconta-3(8),4,6,9,16,18(23),19,21,26(31),27,29,32-dodecaene is sourced from PubChem (CID 16711319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).