11,20,32,41-tetrabromo-13,18,34,39-tetraoxa-15,36,45,54-tetrazatridecacyclo[38.2.2.29,12.214,17.219,22.230,33.235,38.12,6.12,8.14,8.123,27.123,29.125,29]hexaconta-1(42),9,11,14(55),15,17(54),19,21,30,32,35,37,40,43,45,47,52,56-octadecaene

C52H44Br4N4O4 — CID 177394626

About 11,20,32,41-tetrabromo-13,18,34,39-tetraoxa-15,36,45,54-tetrazatridecacyclo[38.2.2.29,12.214,17.219,22.230,33.235,38.12,6.12,8.14,8.123,27.123,29.125,29]hexaconta-1(42),9,11,14(55),15,17(54),19,21,30,32,35,37,40,43,45,47,52,56-octadecaene

11,20,32,41-tetrabromo-13,18,34,39-tetraoxa-15,36,45,54-tetrazatridecacyclo[38.2.2.29,12.214,17.219,22.230,33.235,38.12,6.12,8.14,8.123,27.123,29.125,29]hexaconta-1(42),9,11,14(55),15,17(54),19,21,30,32,35,37,40,43,45,47,52,56-octadecaene (PubChem CID 177394626) has the molecular formula C52H44Br4N4O4 and a molecular weight of 1108.56 g/mol. Its IUPAC name is 11,20,32,41-tetrabromo-13,18,34,39-tetraoxa-15,36,45,54-tetrazatridecacyclo[38.2.2.29,12.214,17.219,22.230,33.235,38.12,6.12,8.14,8.123,27.123,29.125,29]hexaconta-1(42),9,11,14(55),15,17(54),19,21,30,32,35,37,40,43,45,47,52,56-octadecaene.

Molecular Properties

• Compound Name: 11,20,32,41-tetrabromo-13,18,34,39-tetraoxa-15,36,45,54-tetrazatridecacyclo[38.2.2.29,12.214,17.219,22.230,33.235,38.12,6.12,8.14,8.123,27.123,29.125,29]hexaconta-1(42),9,11,14(55),15,17(54),19,21,30,32,35,37,40,43,45,47,52,56-octadecaene
• PubChem CID: 177394626
• Molecular Formula: C52H44Br4N4O4
• Molecular Weight: 1108.56 g/mol
• Exact Mass: 1104.01
• IUPAC Name: 11,20,32,41-tetrabromo-13,18,34,39-tetraoxa-15,36,45,54-tetrazatridecacyclo[38.2.2.29,12.214,17.219,22.230,33.235,38.12,6.12,8.14,8.123,27.123,29.125,29]hexaconta-1(42),9,11,14(55),15,17(54),19,21,30,32,35,37,40,43,45,47,52,56-octadecaene
• SMILES: Brc1cc2ccc1Oc1cnc(cn1)Oc1ccc(cc1Br)C13CC4CC(C1)CC(C4)(C3)c1ccc(c(Br)c1)Oc1cnc(cn1)Oc1ccc(cc1Br)C13CC4CC(CC2(C4)C1)C3
• InChI: InChI=1S/C52H44Br4N4O4/c53-37-11-33-1-5-41(37)61-45-23-58-46(24-57-45)62-43-7-3-35(13-39(43)55)51-19-31-10-32(20-51)22-52(21-31,28-51)36-4-8-44(40(56)14-36)64-48-26-59-47(25-60-48)63-42-6-2-34(12-38(42)54)50-17-29-9-30(18-50)16-49(33,15-29)27-50/h1-8,11-14,23-26,29-32H,9-10,15-22,27-28H2
• InChIKey: RAXUMBOKLNEZMQ-UHFFFAOYSA-N
• XLogP: 15.38
• TPSA: 88.48 Ų
• H-Bond Acceptors: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1108.56
LogP ≤ 5	15.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 11,20,32,41-tetrabromo-13,18,34,39-tetraoxa-15,36,45,54-tetrazatridecacyclo[38.2.2.29,12.214,17.219,22.230,33.235,38.12,6.12,8.14,8.123,27.123,29.125,29]hexaconta-1(42),9,11,14(55),15,17(54),19,21,30,32,35,37,40,43,45,47,52,56-octadecaene?

The IUPAC name of 11,20,32,41-tetrabromo-13,18,34,39-tetraoxa-15,36,45,54-tetrazatridecacyclo[38.2.2.29,12.214,17.219,22.230,33.235,38.12,6.12,8.14,8.123,27.123,29.125,29]hexaconta-1(42),9,11,14(55),15,17(54),19,21,30,32,35,37,40,43,45,47,52,56-octadecaene (CID 177394626) is 11,20,32,41-tetrabromo-13,18,34,39-tetraoxa-15,36,45,54-tetrazatridecacyclo[38.2.2.29,12.214,17.219,22.230,33.235,38.12,6.12,8.14,8.123,27.123,29.125,29]hexaconta-1(42),9,11,14(55),15,17(54),19,21,30,32,35,37,40,43,45,47,52,56-octadecaene.

What is the SMILES notation for 11,20,32,41-tetrabromo-13,18,34,39-tetraoxa-15,36,45,54-tetrazatridecacyclo[38.2.2.29,12.214,17.219,22.230,33.235,38.12,6.12,8.14,8.123,27.123,29.125,29]hexaconta-1(42),9,11,14(55),15,17(54),19,21,30,32,35,37,40,43,45,47,52,56-octadecaene?

The canonical SMILES for 11,20,32,41-tetrabromo-13,18,34,39-tetraoxa-15,36,45,54-tetrazatridecacyclo[38.2.2.29,12.214,17.219,22.230,33.235,38.12,6.12,8.14,8.123,27.123,29.125,29]hexaconta-1(42),9,11,14(55),15,17(54),19,21,30,32,35,37,40,43,45,47,52,56-octadecaene is Brc1cc2ccc1Oc1cnc(cn1)Oc1ccc(cc1Br)C13CC4CC(C1)CC(C4)(C3)c1ccc(c(Br)c1)Oc1cnc(cn1)Oc1ccc(cc1Br)C13CC4CC(CC2(C4)C1)C3.

What is the InChIKey of 11,20,32,41-tetrabromo-13,18,34,39-tetraoxa-15,36,45,54-tetrazatridecacyclo[38.2.2.29,12.214,17.219,22.230,33.235,38.12,6.12,8.14,8.123,27.123,29.125,29]hexaconta-1(42),9,11,14(55),15,17(54),19,21,30,32,35,37,40,43,45,47,52,56-octadecaene?

The InChIKey is RAXUMBOKLNEZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H44Br4N4O4/c53-37-11-33-1-5-41(37)61-45-23-58-46(24-57-45)62-43-7-3-35(13-39(43)55)51-19-31-10-32(20-51)22-52(21-31,28-51)36-4-8-44(40(56)14-36)64-48-26-59-47(25-60-48)63-42-6-2-34(12-38(42)54)50-17-29-9-30(18-50)16-49(33,15-29)27-50/h1-8,11-14,23-26,29-32H,9-10,15-22,27-28H2.

What are the key properties of 11,20,32,41-tetrabromo-13,18,34,39-tetraoxa-15,36,45,54-tetrazatridecacyclo[38.2.2.29,12.214,17.219,22.230,33.235,38.12,6.12,8.14,8.123,27.123,29.125,29]hexaconta-1(42),9,11,14(55),15,17(54),19,21,30,32,35,37,40,43,45,47,52,56-octadecaene?

11,20,32,41-tetrabromo-13,18,34,39-tetraoxa-15,36,45,54-tetrazatridecacyclo[38.2.2.29,12.214,17.219,22.230,33.235,38.12,6.12,8.14,8.123,27.123,29.125,29]hexaconta-1(42),9,11,14(55),15,17(54),19,21,30,32,35,37,40,43,45,47,52,56-octadecaene has a molecular weight of 1108.56 g/mol, XLogP of 15.38, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11,20,32,41-tetrabromo-13,18,34,39-tetraoxa-15,36,45,54-tetrazatridecacyclo[38.2.2.29,12.214,17.219,22.230,33.235,38.12,6.12,8.14,8.123,27.123,29.125,29]hexaconta-1(42),9,11,14(55),15,17(54),19,21,30,32,35,37,40,43,45,47,52,56-octadecaene is sourced from PubChem (CID 177394626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).