18,28,32-tris(2,6-difluorophenyl)-15,25,35-tris(2-phenylindol-1-yl)-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

C102H57B3F6N6O3 — CID 162713566

About 18,28,32-tris(2,6-difluorophenyl)-15,25,35-tris(2-phenylindol-1-yl)-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

18,28,32-tris(2,6-difluorophenyl)-15,25,35-tris(2-phenylindol-1-yl)-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 162713566) has the molecular formula C102H57B3F6N6O3 and a molecular weight of 1561.04 g/mol. Its IUPAC name is 18,28,32-tris(2,6-difluorophenyl)-15,25,35-tris(2-phenylindol-1-yl)-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: 18,28,32-tris(2,6-difluorophenyl)-15,25,35-tris(2-phenylindol-1-yl)-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: 162713566
• Molecular Formula: C102H57B3F6N6O3
• Molecular Weight: 1561.04 g/mol
• Exact Mass: 1560.47
• IUPAC Name: 18,28,32-tris(2,6-difluorophenyl)-15,25,35-tris(2-phenylindol-1-yl)-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(-n5c(-c6ccccc6)cc6ccccc65)cc1c42)B1c2cc4c(cc2N(c2c(F)cccc2F)c2cc(-n5c(-c6ccccc6)cc6ccccc65)cc(c21)O3)N(c1c(F)cccc1F)c1cc(-n2c(-c3ccccc3)cc3ccccc32)cc2c1B4c1ccccc1O2
• InChI: InChI=1S/C102H57B3F6N6O3/c106-73-34-20-35-74(107)100(73)115-85-56-86-70(54-69(85)103-67-32-13-18-43-91(67)118-94-51-64(48-88(115)97(94)103)112-79-40-15-10-29-61(79)45-82(112)58-23-4-1-5-24-58)105-72-55-71-87(57-93(72)120-96-53-66(50-90(99(96)105)116(86)101-75(108)36-21-37-76(101)109)114-81-42-17-12-31-63(81)47-84(114)60-27-8-3-9-28-60)117(102-77(110)38-22-39-78(102)111)89-49-65(52-95-98(89)104(71)68-33-14-19-44-92(68)119-95)113-80-41-16-11-30-62(80)46-83(113)59-25-6-2-7-26-59/h1-57H
• InChIKey: OVPKDNBYWVXRSI-UHFFFAOYSA-N
• XLogP: 20.57
• TPSA: 52.20 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1561.04
LogP ≤ 5	20.57
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 18,28,32-tris(2,6-difluorophenyl)-15,25,35-tris(2-phenylindol-1-yl)-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 18,28,32-tris(2,6-difluorophenyl)-15,25,35-tris(2-phenylindol-1-yl)-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 162713566) is 18,28,32-tris(2,6-difluorophenyl)-15,25,35-tris(2-phenylindol-1-yl)-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 18,28,32-tris(2,6-difluorophenyl)-15,25,35-tris(2-phenylindol-1-yl)-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 18,28,32-tris(2,6-difluorophenyl)-15,25,35-tris(2-phenylindol-1-yl)-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(-n5c(-c6ccccc6)cc6ccccc65)cc1c42)B1c2cc4c(cc2N(c2c(F)cccc2F)c2cc(-n5c(-c6ccccc6)cc6ccccc65)cc(c21)O3)N(c1c(F)cccc1F)c1cc(-n2c(-c3ccccc3)cc3ccccc32)cc2c1B4c1ccccc1O2.

What is the InChIKey of 18,28,32-tris(2,6-difluorophenyl)-15,25,35-tris(2-phenylindol-1-yl)-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 OVPKDNBYWVXRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H57B3F6N6O3/c106-73-34-20-35-74(107)100(73)115-85-56-86-70(54-69(85)103-67-32-13-18-43-91(67)118-94-51-64(48-88(115)97(94)103)112-79-40-15-10-29-61(79)45-82(112)58-23-4-1-5-24-58)105-72-55-71-87(57-93(72)120-96-53-66(50-90(99(96)105)116(86)101-75(108)36-21-37-76(101)109)114-81-42-17-12-31-63(81)47-84(114)60-27-8-3-9-28-60)117(102-77(110)38-22-39-78(102)111)89-49-65(52-95-98(89)104(71)68-33-14-19-44-92(68)119-95)113-80-41-16-11-30-62(80)46-83(113)59-25-6-2-7-26-59/h1-57H.

What are the key properties of 18,28,32-tris(2,6-difluorophenyl)-15,25,35-tris(2-phenylindol-1-yl)-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?

18,28,32-tris(2,6-difluorophenyl)-15,25,35-tris(2-phenylindol-1-yl)-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 1561.04 g/mol, XLogP of 20.57, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 18,28,32-tris(2,6-difluorophenyl)-15,25,35-tris(2-phenylindol-1-yl)-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 162713566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).