15,34-dibromo-12,20,31,39-tetraphenyl-12,31-diaza-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),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene

C64H36B2Br2N2 — CID 170525396

About 15,34-dibromo-12,20,31,39-tetraphenyl-12,31-diaza-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),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene

15,34-dibromo-12,20,31,39-tetraphenyl-12,31-diaza-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),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene (PubChem CID 170525396) has the molecular formula C64H36B2Br2N2 and a molecular weight of 1014.44 g/mol. Its IUPAC name is 15,34-dibromo-12,20,31,39-tetraphenyl-12,31-diaza-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),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene.

Molecular Properties

• Compound Name: 15,34-dibromo-12,20,31,39-tetraphenyl-12,31-diaza-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),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene
• PubChem CID: 170525396
• Molecular Formula: C64H36B2Br2N2
• Molecular Weight: 1014.44 g/mol
• Exact Mass: 1012.14
• IUPAC Name: 15,34-dibromo-12,20,31,39-tetraphenyl-12,31-diaza-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),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene
• SMILES: Brc1cc2c3c(c1)N(c1ccccc1)c1ccccc1B3c1cc3c(-c4ccccc4)cc4c5c(cc6c(-c7ccccc7)cc-2c1c6c35)B1c2ccccc2N(c2ccccc2)c2cc(Br)cc-4c21
• InChI: InChI=1S/C64H36B2Br2N2/c67-39-29-49-45-33-43(37-17-5-1-6-18-37)47-35-53-60-46(50-30-40(68)32-58-64(50)65(53)51-25-13-15-27-55(51)70(58)42-23-11-4-12-24-42)34-44(38-19-7-2-8-20-38)48-36-54(59(45)61(47)62(48)60)66-52-26-14-16-28-56(52)69(57(31-39)63(49)66)41-21-9-3-10-22-41/h1-36H
• InChIKey: FJPYBGXSIIVBQM-UHFFFAOYSA-N
• XLogP: 14.00
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1014.44
LogP ≤ 5	14.00
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 15,34-dibromo-12,20,31,39-tetraphenyl-12,31-diaza-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),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene?

The IUPAC name of 15,34-dibromo-12,20,31,39-tetraphenyl-12,31-diaza-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),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene (CID 170525396) is 15,34-dibromo-12,20,31,39-tetraphenyl-12,31-diaza-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),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene.

What is the SMILES notation for 15,34-dibromo-12,20,31,39-tetraphenyl-12,31-diaza-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),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene?

The canonical SMILES for 15,34-dibromo-12,20,31,39-tetraphenyl-12,31-diaza-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),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene is Brc1cc2c3c(c1)N(c1ccccc1)c1ccccc1B3c1cc3c(-c4ccccc4)cc4c5c(cc6c(-c7ccccc7)cc-2c1c6c35)B1c2ccccc2N(c2ccccc2)c2cc(Br)cc-4c21.

What is the InChIKey of 15,34-dibromo-12,20,31,39-tetraphenyl-12,31-diaza-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),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene?

The InChIKey is FJPYBGXSIIVBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H36B2Br2N2/c67-39-29-49-45-33-43(37-17-5-1-6-18-37)47-35-53-60-46(50-30-40(68)32-58-64(50)65(53)51-25-13-15-27-55(51)70(58)42-23-11-4-12-24-42)34-44(38-19-7-2-8-20-38)48-36-54(59(45)61(47)62(48)60)66-52-26-14-16-28-56(52)69(57(31-39)63(49)66)41-21-9-3-10-22-41/h1-36H.

What are the key properties of 15,34-dibromo-12,20,31,39-tetraphenyl-12,31-diaza-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),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene?

15,34-dibromo-12,20,31,39-tetraphenyl-12,31-diaza-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),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene has a molecular weight of 1014.44 g/mol, XLogP of 14.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 15,34-dibromo-12,20,31,39-tetraphenyl-12,31-diaza-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),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene is sourced from PubChem (CID 170525396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).