17,18,21,22,35,36,39,40-octabromo-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,24,26,28,30,34,37-octadecaene-15,33-dione

C36H8Br8N4O2 — CID 89222298

About 17,18,21,22,35,36,39,40-octabromo-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,24,26,28,30,34,37-octadecaene-15,33-dione

17,18,21,22,35,36,39,40-octabromo-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,24,26,28,30,34,37-octadecaene-15,33-dione (PubChem CID 89222298) has the molecular formula C36H8Br8N4O2 and a molecular weight of 1167.72 g/mol. Its IUPAC name is 17,18,21,22,35,36,39,40-octabromo-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,24,26,28,30,34,37-octadecaene-15,33-dione.

Molecular Properties

• Compound Name: 17,18,21,22,35,36,39,40-octabromo-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,24,26,28,30,34,37-octadecaene-15,33-dione
• PubChem CID: 89222298
• Molecular Formula: C36H8Br8N4O2
• Molecular Weight: 1167.72 g/mol
• Exact Mass: 1159.41
• IUPAC Name: 17,18,21,22,35,36,39,40-octabromo-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,24,26,28,30,34,37-octadecaene-15,33-dione
• SMILES: O=c1c2c(Br)c(Br)c3c4c(Br)c(Br)c5c6c(c(Br)c(Br)c(c7c(Br)c(Br)c(c2c37)c2nc3ccccc3n12)c46)c(=O)n1c2ccccc2nc51
• InChI: InChI=1S/C36H8Br8N4O2/c37-25-17-13-15-21(29(25)41)33-45-9-5-1-3-7-11(9)47(33)35(49)23(15)31(43)27(39)19(13)18-14-16-22(30(42)26(18)38)34-46-10-6-2-4-8-12(10)48(34)36(50)24(16)32(44)28(40)20(14)17/h1-8H
• InChIKey: NKTPVBDVRSBMCG-UHFFFAOYSA-N
• XLogP: 13.34
• TPSA: 68.74 Ų
• H-Bond Acceptors: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1167.72
LogP ≤ 5	13.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 17,18,21,22,35,36,39,40-octabromo-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,24,26,28,30,34,37-octadecaene-15,33-dione?

The IUPAC name of 17,18,21,22,35,36,39,40-octabromo-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,24,26,28,30,34,37-octadecaene-15,33-dione (CID 89222298) is 17,18,21,22,35,36,39,40-octabromo-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,24,26,28,30,34,37-octadecaene-15,33-dione.

What is the SMILES notation for 17,18,21,22,35,36,39,40-octabromo-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,24,26,28,30,34,37-octadecaene-15,33-dione?

The canonical SMILES for 17,18,21,22,35,36,39,40-octabromo-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,24,26,28,30,34,37-octadecaene-15,33-dione is O=c1c2c(Br)c(Br)c3c4c(Br)c(Br)c5c6c(c(Br)c(Br)c(c7c(Br)c(Br)c(c2c37)c2nc3ccccc3n12)c46)c(=O)n1c2ccccc2nc51.

What is the InChIKey of 17,18,21,22,35,36,39,40-octabromo-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,24,26,28,30,34,37-octadecaene-15,33-dione?

The InChIKey is NKTPVBDVRSBMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H8Br8N4O2/c37-25-17-13-15-21(29(25)41)33-45-9-5-1-3-7-11(9)47(33)35(49)23(15)31(43)27(39)19(13)18-14-16-22(30(42)26(18)38)34-46-10-6-2-4-8-12(10)48(34)36(50)24(16)32(44)28(40)20(14)17/h1-8H.

What are the key properties of 17,18,21,22,35,36,39,40-octabromo-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,24,26,28,30,34,37-octadecaene-15,33-dione?

17,18,21,22,35,36,39,40-octabromo-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,24,26,28,30,34,37-octadecaene-15,33-dione has a molecular weight of 1167.72 g/mol, XLogP of 13.34, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 17,18,21,22,35,36,39,40-octabromo-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,24,26,28,30,34,37-octadecaene-15,33-dione is sourced from PubChem (CID 89222298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).