15,25,35-tri(carbazol-9-yl)-18,28,32-tris(2,6-difluorophenyl)-12,22,38-trioxa-18,28,32-triaza-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

C96H51B3F6N6O3 — CID 162714256

About 15,25,35-tri(carbazol-9-yl)-18,28,32-tris(2,6-difluorophenyl)-12,22,38-trioxa-18,28,32-triaza-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)-18,28,32-tris(2,6-difluorophenyl)-12,22,38-trioxa-18,28,32-triaza-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 162714256) has the molecular formula C96H51B3F6N6O3 and a molecular weight of 1482.93 g/mol. Its IUPAC name is 15,25,35-tri(carbazol-9-yl)-18,28,32-tris(2,6-difluorophenyl)-12,22,38-trioxa-18,28,32-triaza-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)-18,28,32-tris(2,6-difluorophenyl)-12,22,38-trioxa-18,28,32-triaza-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: 162714256
• Molecular Formula: C96H51B3F6N6O3
• Molecular Weight: 1482.93 g/mol
• Exact Mass: 1482.42
• IUPAC Name: 15,25,35-tri(carbazol-9-yl)-18,28,32-tris(2,6-difluorophenyl)-12,22,38-trioxa-18,28,32-triaza-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)O3)N(c1c(F)cccc1F)c1cc(-n2c3ccccc3c3ccccc32)cc2c1B4c1ccccc1O2
• InChI: InChI=1S/C96H51B3F6N6O3/c100-67-28-17-29-68(101)94(67)109-79-50-80-64(48-63(79)97-61-26-7-15-40-85(61)112-88-45-52(42-82(109)91(88)97)106-73-34-9-1-20-55(73)56-21-2-10-35-74(56)106)99-66-49-65-81(51-87(66)114-90-47-54(44-84(93(90)99)110(80)95-69(102)30-18-31-70(95)103)108-77-38-13-5-24-59(77)60-25-6-14-39-78(60)108)111(96-71(104)32-19-33-72(96)105)83-43-53(46-89-92(83)98(65)62-27-8-16-41-86(62)113-89)107-75-36-11-3-22-57(75)58-23-4-12-37-76(58)107/h1-51H
• InChIKey: LSUIDDKEBFAPMD-UHFFFAOYSA-N
• XLogP: 19.03
• TPSA: 52.20 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1482.93
LogP ≤ 5	19.03
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)-18,28,32-tris(2,6-difluorophenyl)-12,22,38-trioxa-18,28,32-triaza-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)-18,28,32-tris(2,6-difluorophenyl)-12,22,38-trioxa-18,28,32-triaza-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 162714256) is 15,25,35-tri(carbazol-9-yl)-18,28,32-tris(2,6-difluorophenyl)-12,22,38-trioxa-18,28,32-triaza-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)-18,28,32-tris(2,6-difluorophenyl)-12,22,38-trioxa-18,28,32-triaza-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)-18,28,32-tris(2,6-difluorophenyl)-12,22,38-trioxa-18,28,32-triaza-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)O3)N(c1c(F)cccc1F)c1cc(-n2c3ccccc3c3ccccc32)cc2c1B4c1ccccc1O2.

What is the InChIKey of 15,25,35-tri(carbazol-9-yl)-18,28,32-tris(2,6-difluorophenyl)-12,22,38-trioxa-18,28,32-triaza-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 LSUIDDKEBFAPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H51B3F6N6O3/c100-67-28-17-29-68(101)94(67)109-79-50-80-64(48-63(79)97-61-26-7-15-40-85(61)112-88-45-52(42-82(109)91(88)97)106-73-34-9-1-20-55(73)56-21-2-10-35-74(56)106)99-66-49-65-81(51-87(66)114-90-47-54(44-84(93(90)99)110(80)95-69(102)30-18-31-70(95)103)108-77-38-13-5-24-59(77)60-25-6-14-39-78(60)108)111(96-71(104)32-19-33-72(96)105)83-43-53(46-89-92(83)98(65)62-27-8-16-41-86(62)113-89)107-75-36-11-3-22-57(75)58-23-4-12-37-76(58)107/h1-51H.

What are the key properties of 15,25,35-tri(carbazol-9-yl)-18,28,32-tris(2,6-difluorophenyl)-12,22,38-trioxa-18,28,32-triaza-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)-18,28,32-tris(2,6-difluorophenyl)-12,22,38-trioxa-18,28,32-triaza-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 1482.93 g/mol, XLogP of 19.03, 6 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)-18,28,32-tris(2,6-difluorophenyl)-12,22,38-trioxa-18,28,32-triaza-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 162714256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).