18,28,32-tris(2,6-difluorophenyl)-12,38-diphenyl-15,25,35-tris(2-phenylindol-1-yl)-22-oxa-12,18,28,32,38-pentaza-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(51),14,16,19,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene

C114H67B3F6N8O — CID 162713378

About 18,28,32-tris(2,6-difluorophenyl)-12,38-diphenyl-15,25,35-tris(2-phenylindol-1-yl)-22-oxa-12,18,28,32,38-pentaza-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(51),14,16,19,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene

18,28,32-tris(2,6-difluorophenyl)-12,38-diphenyl-15,25,35-tris(2-phenylindol-1-yl)-22-oxa-12,18,28,32,38-pentaza-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(51),14,16,19,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene (PubChem CID 162713378) has the molecular formula C114H67B3F6N8O and a molecular weight of 1711.27 g/mol. Its IUPAC name is 18,28,32-tris(2,6-difluorophenyl)-12,38-diphenyl-15,25,35-tris(2-phenylindol-1-yl)-22-oxa-12,18,28,32,38-pentaza-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(51),14,16,19,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene.

Molecular Properties

• Compound Name: 18,28,32-tris(2,6-difluorophenyl)-12,38-diphenyl-15,25,35-tris(2-phenylindol-1-yl)-22-oxa-12,18,28,32,38-pentaza-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(51),14,16,19,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene
• PubChem CID: 162713378
• Molecular Formula: C114H67B3F6N8O
• Molecular Weight: 1711.27 g/mol
• Exact Mass: 1710.56
• IUPAC Name: 18,28,32-tris(2,6-difluorophenyl)-12,38-diphenyl-15,25,35-tris(2-phenylindol-1-yl)-22-oxa-12,18,28,32,38-pentaza-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(51),14,16,19,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene
• SMILES: Fc1cccc(F)c1N1c2cc3c(cc2B2c4cc5c(cc4Oc4cc(-n6c(-c7ccccc7)cc7ccccc76)cc1c42)N(c1c(F)cccc1F)c1cc(-n2c(-c4ccccc4)cc4ccccc42)cc2c1B5c1ccccc1N2c1ccccc1)B1c2ccccc2N(c2ccccc2)c2cc(-n4c(-c5ccccc5)cc5ccccc54)cc(c21)N3c1c(F)cccc1F
• InChI: InChI=1S/C114H67B3F6N8O/c118-85-44-26-45-86(119)112(85)129-99-66-100-82(64-81(99)115-79-42-19-24-53-94(79)124(74-38-12-4-13-39-74)102-58-76(60-104(129)109(102)115)126-91-50-21-16-35-71(91)55-96(126)68-29-6-1-7-30-68)117-84-65-83-101(67-107(84)132-108-63-78(62-106(111(108)117)130(100)113-87(120)46-27-47-88(113)121)128-93-52-23-18-37-73(93)57-98(128)70-33-10-3-11-34-70)131(114-89(122)48-28-49-90(114)123)105-61-77(127-92-51-22-17-36-72(92)56-97(127)69-31-8-2-9-32-69)59-103-110(105)116(83)80-43-20-25-54-95(80)125(103)75-40-14-5-15-41-75/h1-67H
• InChIKey: KXOJPEZEDDIUCR-UHFFFAOYSA-N
• XLogP: 23.92
• TPSA: 40.22 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1711.27
LogP ≤ 5	23.92
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)-12,38-diphenyl-15,25,35-tris(2-phenylindol-1-yl)-22-oxa-12,18,28,32,38-pentaza-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(51),14,16,19,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene?

The IUPAC name of 18,28,32-tris(2,6-difluorophenyl)-12,38-diphenyl-15,25,35-tris(2-phenylindol-1-yl)-22-oxa-12,18,28,32,38-pentaza-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(51),14,16,19,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene (CID 162713378) is 18,28,32-tris(2,6-difluorophenyl)-12,38-diphenyl-15,25,35-tris(2-phenylindol-1-yl)-22-oxa-12,18,28,32,38-pentaza-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(51),14,16,19,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene.

What is the SMILES notation for 18,28,32-tris(2,6-difluorophenyl)-12,38-diphenyl-15,25,35-tris(2-phenylindol-1-yl)-22-oxa-12,18,28,32,38-pentaza-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(51),14,16,19,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene?

The canonical SMILES for 18,28,32-tris(2,6-difluorophenyl)-12,38-diphenyl-15,25,35-tris(2-phenylindol-1-yl)-22-oxa-12,18,28,32,38-pentaza-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(51),14,16,19,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene is Fc1cccc(F)c1N1c2cc3c(cc2B2c4cc5c(cc4Oc4cc(-n6c(-c7ccccc7)cc7ccccc76)cc1c42)N(c1c(F)cccc1F)c1cc(-n2c(-c4ccccc4)cc4ccccc42)cc2c1B5c1ccccc1N2c1ccccc1)B1c2ccccc2N(c2ccccc2)c2cc(-n4c(-c5ccccc5)cc5ccccc54)cc(c21)N3c1c(F)cccc1F.

What is the InChIKey of 18,28,32-tris(2,6-difluorophenyl)-12,38-diphenyl-15,25,35-tris(2-phenylindol-1-yl)-22-oxa-12,18,28,32,38-pentaza-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(51),14,16,19,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene?

The InChIKey is KXOJPEZEDDIUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H67B3F6N8O/c118-85-44-26-45-86(119)112(85)129-99-66-100-82(64-81(99)115-79-42-19-24-53-94(79)124(74-38-12-4-13-39-74)102-58-76(60-104(129)109(102)115)126-91-50-21-16-35-71(91)55-96(126)68-29-6-1-7-30-68)117-84-65-83-101(67-107(84)132-108-63-78(62-106(111(108)117)130(100)113-87(120)46-27-47-88(113)121)128-93-52-23-18-37-73(93)57-98(128)70-33-10-3-11-34-70)131(114-89(122)48-28-49-90(114)123)105-61-77(127-92-51-22-17-36-72(92)56-97(127)69-31-8-2-9-32-69)59-103-110(105)116(83)80-43-20-25-54-95(80)125(103)75-40-14-5-15-41-75/h1-67H.

What are the key properties of 18,28,32-tris(2,6-difluorophenyl)-12,38-diphenyl-15,25,35-tris(2-phenylindol-1-yl)-22-oxa-12,18,28,32,38-pentaza-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(51),14,16,19,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene?

18,28,32-tris(2,6-difluorophenyl)-12,38-diphenyl-15,25,35-tris(2-phenylindol-1-yl)-22-oxa-12,18,28,32,38-pentaza-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(51),14,16,19,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene has a molecular weight of 1711.27 g/mol, XLogP of 23.92, 11 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)-12,38-diphenyl-15,25,35-tris(2-phenylindol-1-yl)-22-oxa-12,18,28,32,38-pentaza-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(51),14,16,19,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene is sourced from PubChem (CID 162713378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).