9,15,28,34-tetrabromo-20-(2,4-diphenyl-6-propylphenyl)-39-(2,4,6-triphenylphenyl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene

C85H50B2Br4O2 — CID 170525335

About 9,15,28,34-tetrabromo-20-(2,4-diphenyl-6-propylphenyl)-39-(2,4,6-triphenylphenyl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene

9,15,28,34-tetrabromo-20-(2,4-diphenyl-6-propylphenyl)-39-(2,4,6-triphenylphenyl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene (PubChem CID 170525335) has the molecular formula C85H50B2Br4O2 and a molecular weight of 1444.57 g/mol. Its IUPAC name is 9,15,28,34-tetrabromo-20-(2,4-diphenyl-6-propylphenyl)-39-(2,4,6-triphenylphenyl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene.

Molecular Properties

• Compound Name: 9,15,28,34-tetrabromo-20-(2,4-diphenyl-6-propylphenyl)-39-(2,4,6-triphenylphenyl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene
• PubChem CID: 170525335
• Molecular Formula: C85H50B2Br4O2
• Molecular Weight: 1444.57 g/mol
• Exact Mass: 1440.07
• IUPAC Name: 9,15,28,34-tetrabromo-20-(2,4-diphenyl-6-propylphenyl)-39-(2,4,6-triphenylphenyl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene
• SMILES: CCCc1cc(-c2ccccc2)cc(-c2ccccc2)c1-c1cc2c3c(cc4c(-c5c(-c6ccccc6)cc(-c6ccccc6)cc5-c5ccccc5)cc5c6c(cc1c3c46)B1c3ccc(Br)cc3Oc3cc(Br)cc-5c31)B1c3ccc(Br)cc3Oc3cc(Br)cc-2c31
• InChI: InChI=1S/C85H50B2Br4O2/c1-2-18-52-33-53(47-19-8-3-9-20-47)34-59(49-23-12-5-13-24-49)78(52)62-43-64-68-37-57(90)41-76-84(68)87(71-32-30-56(89)40-75(71)92-76)73-46-67-63(79-60(50-25-14-6-15-26-50)35-54(48-21-10-4-11-22-48)36-61(79)51-27-16-7-17-28-51)44-65-69-38-58(91)42-77-85(69)86(70-31-29-55(88)39-74(70)93-77)72-45-66(62)82(80(64)73)83(67)81(65)72/h3-17,19-46H,2,18H2,1H3
• InChIKey: ZWJWCFZWIAVEHR-UHFFFAOYSA-N
• XLogP: 21.46
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1444.57
LogP ≤ 5	21.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,15,28,34-tetrabromo-20-(2,4-diphenyl-6-propylphenyl)-39-(2,4,6-triphenylphenyl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene?

The IUPAC name of 9,15,28,34-tetrabromo-20-(2,4-diphenyl-6-propylphenyl)-39-(2,4,6-triphenylphenyl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene (CID 170525335) is 9,15,28,34-tetrabromo-20-(2,4-diphenyl-6-propylphenyl)-39-(2,4,6-triphenylphenyl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene.

What is the SMILES notation for 9,15,28,34-tetrabromo-20-(2,4-diphenyl-6-propylphenyl)-39-(2,4,6-triphenylphenyl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene?

The canonical SMILES for 9,15,28,34-tetrabromo-20-(2,4-diphenyl-6-propylphenyl)-39-(2,4,6-triphenylphenyl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene is CCCc1cc(-c2ccccc2)cc(-c2ccccc2)c1-c1cc2c3c(cc4c(-c5c(-c6ccccc6)cc(-c6ccccc6)cc5-c5ccccc5)cc5c6c(cc1c3c46)B1c3ccc(Br)cc3Oc3cc(Br)cc-5c31)B1c3ccc(Br)cc3Oc3cc(Br)cc-2c31.

What is the InChIKey of 9,15,28,34-tetrabromo-20-(2,4-diphenyl-6-propylphenyl)-39-(2,4,6-triphenylphenyl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene?

The InChIKey is ZWJWCFZWIAVEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H50B2Br4O2/c1-2-18-52-33-53(47-19-8-3-9-20-47)34-59(49-23-12-5-13-24-49)78(52)62-43-64-68-37-57(90)41-76-84(68)87(71-32-30-56(89)40-75(71)92-76)73-46-67-63(79-60(50-25-14-6-15-26-50)35-54(48-21-10-4-11-22-48)36-61(79)51-27-16-7-17-28-51)44-65-69-38-58(91)42-77-85(69)86(70-31-29-55(88)39-74(70)93-77)72-45-66(62)82(80(64)73)83(67)81(65)72/h3-17,19-46H,2,18H2,1H3.

What are the key properties of 9,15,28,34-tetrabromo-20-(2,4-diphenyl-6-propylphenyl)-39-(2,4,6-triphenylphenyl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene?

9,15,28,34-tetrabromo-20-(2,4-diphenyl-6-propylphenyl)-39-(2,4,6-triphenylphenyl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene has a molecular weight of 1444.57 g/mol, XLogP of 21.46, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9,15,28,34-tetrabromo-20-(2,4-diphenyl-6-propylphenyl)-39-(2,4,6-triphenylphenyl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene is sourced from PubChem (CID 170525335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).