15,25,35-tri(carbazol-9-yl)-18,22,28,32-tetrakis(2,6-difluorophenyl)-12,38-dioxa-18,22,28,32-tetraza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene

C102H54B3F8N7O2 — CID 162713424

About 15,25,35-tri(carbazol-9-yl)-18,22,28,32-tetrakis(2,6-difluorophenyl)-12,38-dioxa-18,22,28,32-tetraza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene

15,25,35-tri(carbazol-9-yl)-18,22,28,32-tetrakis(2,6-difluorophenyl)-12,38-dioxa-18,22,28,32-tetraza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene (PubChem CID 162713424) has the molecular formula C102H54B3F8N7O2 and a molecular weight of 1594.02 g/mol. Its IUPAC name is 15,25,35-tri(carbazol-9-yl)-18,22,28,32-tetrakis(2,6-difluorophenyl)-12,38-dioxa-18,22,28,32-tetraza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene.

Molecular Properties

• Compound Name: 15,25,35-tri(carbazol-9-yl)-18,22,28,32-tetrakis(2,6-difluorophenyl)-12,38-dioxa-18,22,28,32-tetraza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene
• PubChem CID: 162713424
• Molecular Formula: C102H54B3F8N7O2
• Molecular Weight: 1594.02 g/mol
• Exact Mass: 1593.45
• IUPAC Name: 15,25,35-tri(carbazol-9-yl)-18,22,28,32-tetrakis(2,6-difluorophenyl)-12,38-dioxa-18,22,28,32-tetraza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene
• SMILES: Fc1cccc(F)c1N1c2cc3c(cc2B2c4ccccc4Oc4cc(-n5c6ccccc6c6ccccc65)cc1c42)B1c2cc4c(cc2N(c2c(F)cccc2F)c2cc(-n5c6ccccc6c6ccccc65)cc(c21)N3c1c(F)cccc1F)N(c1c(F)cccc1F)c1cc(-n2c3ccccc3c3ccccc32)cc2c1B4c1ccccc1O2
• InChI: InChI=1S/C102H54B3F8N7O2/c106-70-29-17-30-71(107)99(70)117-86-53-84-66(103-64-27-7-15-43-92(64)121-94-49-56(47-90(97(94)103)119(84)101-74(110)33-19-34-75(101)111)115-80-39-11-3-23-60(80)61-24-4-12-40-81(61)115)51-68(86)105-69-52-67-85(54-87(69)118(100-72(108)31-18-32-73(100)109)89-46-55(45-88(117)96(89)105)114-78-37-9-1-21-58(78)59-22-2-10-38-79(59)114)120(102-76(112)35-20-36-77(102)113)91-48-57(50-95-98(91)104(67)65-28-8-16-44-93(65)122-95)116-82-41-13-5-25-62(82)63-26-6-14-42-83(63)116/h1-54H
• InChIKey: IJBYRCHAFDBMRR-UHFFFAOYSA-N
• XLogP: 20.98
• TPSA: 46.21 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1594.02
LogP ≤ 5	20.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15,25,35-tri(carbazol-9-yl)-18,22,28,32-tetrakis(2,6-difluorophenyl)-12,38-dioxa-18,22,28,32-tetraza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene?

The IUPAC name of 15,25,35-tri(carbazol-9-yl)-18,22,28,32-tetrakis(2,6-difluorophenyl)-12,38-dioxa-18,22,28,32-tetraza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene (CID 162713424) is 15,25,35-tri(carbazol-9-yl)-18,22,28,32-tetrakis(2,6-difluorophenyl)-12,38-dioxa-18,22,28,32-tetraza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene.

What is the SMILES notation for 15,25,35-tri(carbazol-9-yl)-18,22,28,32-tetrakis(2,6-difluorophenyl)-12,38-dioxa-18,22,28,32-tetraza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene?

The canonical SMILES for 15,25,35-tri(carbazol-9-yl)-18,22,28,32-tetrakis(2,6-difluorophenyl)-12,38-dioxa-18,22,28,32-tetraza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene is Fc1cccc(F)c1N1c2cc3c(cc2B2c4ccccc4Oc4cc(-n5c6ccccc6c6ccccc65)cc1c42)B1c2cc4c(cc2N(c2c(F)cccc2F)c2cc(-n5c6ccccc6c6ccccc65)cc(c21)N3c1c(F)cccc1F)N(c1c(F)cccc1F)c1cc(-n2c3ccccc3c3ccccc32)cc2c1B4c1ccccc1O2.

What is the InChIKey of 15,25,35-tri(carbazol-9-yl)-18,22,28,32-tetrakis(2,6-difluorophenyl)-12,38-dioxa-18,22,28,32-tetraza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene?

The InChIKey is IJBYRCHAFDBMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H54B3F8N7O2/c106-70-29-17-30-71(107)99(70)117-86-53-84-66(103-64-27-7-15-43-92(64)121-94-49-56(47-90(97(94)103)119(84)101-74(110)33-19-34-75(101)111)115-80-39-11-3-23-60(80)61-24-4-12-40-81(61)115)51-68(86)105-69-52-67-85(54-87(69)118(100-72(108)31-18-32-73(100)109)89-46-55(45-88(117)96(89)105)114-78-37-9-1-21-58(78)59-22-2-10-38-79(59)114)120(102-76(112)35-20-36-77(102)113)91-48-57(50-95-98(91)104(67)65-28-8-16-44-93(65)122-95)116-82-41-13-5-25-62(82)63-26-6-14-42-83(63)116/h1-54H.

What are the key properties of 15,25,35-tri(carbazol-9-yl)-18,22,28,32-tetrakis(2,6-difluorophenyl)-12,38-dioxa-18,22,28,32-tetraza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene?

15,25,35-tri(carbazol-9-yl)-18,22,28,32-tetrakis(2,6-difluorophenyl)-12,38-dioxa-18,22,28,32-tetraza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene has a molecular weight of 1594.02 g/mol, XLogP of 20.98, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 15,25,35-tri(carbazol-9-yl)-18,22,28,32-tetrakis(2,6-difluorophenyl)-12,38-dioxa-18,22,28,32-tetraza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene is sourced from PubChem (CID 162713424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).