34,60-bis(2,6-difluorophenyl)-78-phenyl-16,38,56-trioxa-25,34,47,60,69,78-hexaza-1,5,9-triborapentacosacyclo[59.23.1.15,39.19,17.118,25.140,47.162,69.02,59.04,57.06,37.08,35.010,15.019,24.026,31.041,46.048,53.063,68.070,75.077,85.079,84.032,89.033,90.054,87.055,88.076,86]nonaconta-2,4(57),6(37),7,10,12,14,17,19,21,23,26,28,30,32(89),33(90),35,39,41,43,45,48,50,52,54(87),55(88),58,61,63,65,67,70,72,74,76(86),77(85),79,81,83-nonatriacontaene

C96H47B3F4N6O3 — CID 162713863

About 34,60-bis(2,6-difluorophenyl)-78-phenyl-16,38,56-trioxa-25,34,47,60,69,78-hexaza-1,5,9-triborapentacosacyclo[59.23.1.15,39.19,17.118,25.140,47.162,69.02,59.04,57.06,37.08,35.010,15.019,24.026,31.041,46.048,53.063,68.070,75.077,85.079,84.032,89.033,90.054,87.055,88.076,86]nonaconta-2,4(57),6(37),7,10,12,14,17,19,21,23,26,28,30,32(89),33(90),35,39,41,43,45,48,50,52,54(87),55(88),58,61,63,65,67,70,72,74,76(86),77(85),79,81,83-nonatriacontaene

34,60-bis(2,6-difluorophenyl)-78-phenyl-16,38,56-trioxa-25,34,47,60,69,78-hexaza-1,5,9-triborapentacosacyclo[59.23.1.15,39.19,17.118,25.140,47.162,69.02,59.04,57.06,37.08,35.010,15.019,24.026,31.041,46.048,53.063,68.070,75.077,85.079,84.032,89.033,90.054,87.055,88.076,86]nonaconta-2,4(57),6(37),7,10,12,14,17,19,21,23,26,28,30,32(89),33(90),35,39,41,43,45,48,50,52,54(87),55(88),58,61,63,65,67,70,72,74,76(86),77(85),79,81,83-nonatriacontaene (PubChem CID 162713863) has the molecular formula C96H47B3F4N6O3 and a molecular weight of 1440.90 g/mol. Its IUPAC name is 34,60-bis(2,6-difluorophenyl)-78-phenyl-16,38,56-trioxa-25,34,47,60,69,78-hexaza-1,5,9-triborapentacosacyclo[59.23.1.15,39.19,17.118,25.140,47.162,69.02,59.04,57.06,37.08,35.010,15.019,24.026,31.041,46.048,53.063,68.070,75.077,85.079,84.032,89.033,90.054,87.055,88.076,86]nonaconta-2,4(57),6(37),7,10,12,14,17,19,21,23,26,28,30,32(89),33(90),35,39,41,43,45,48,50,52,54(87),55(88),58,61,63,65,67,70,72,74,76(86),77(85),79,81,83-nonatriacontaene.

Molecular Properties

• Compound Name: 34,60-bis(2,6-difluorophenyl)-78-phenyl-16,38,56-trioxa-25,34,47,60,69,78-hexaza-1,5,9-triborapentacosacyclo[59.23.1.15,39.19,17.118,25.140,47.162,69.02,59.04,57.06,37.08,35.010,15.019,24.026,31.041,46.048,53.063,68.070,75.077,85.079,84.032,89.033,90.054,87.055,88.076,86]nonaconta-2,4(57),6(37),7,10,12,14,17,19,21,23,26,28,30,32(89),33(90),35,39,41,43,45,48,50,52,54(87),55(88),58,61,63,65,67,70,72,74,76(86),77(85),79,81,83-nonatriacontaene
• PubChem CID: 162713863
• Molecular Formula: C96H47B3F4N6O3
• Molecular Weight: 1440.90 g/mol
• Exact Mass: 1440.39
• IUPAC Name: 34,60-bis(2,6-difluorophenyl)-78-phenyl-16,38,56-trioxa-25,34,47,60,69,78-hexaza-1,5,9-triborapentacosacyclo[59.23.1.15,39.19,17.118,25.140,47.162,69.02,59.04,57.06,37.08,35.010,15.019,24.026,31.041,46.048,53.063,68.070,75.077,85.079,84.032,89.033,90.054,87.055,88.076,86]nonaconta-2,4(57),6(37),7,10,12,14,17,19,21,23,26,28,30,32(89),33(90),35,39,41,43,45,48,50,52,54(87),55(88),58,61,63,65,67,70,72,74,76(86),77(85),79,81,83-nonatriacontaene
• SMILES: Fc1cccc(F)c1N1c2cc3c(cc2B2c4ccccc4Oc4c2c1c1c2ccccc2n2c5ccccc5c4c12)B1c2cc4c(cc2Oc2c1c(c1c5ccccc5n5c6ccccc6c2c15)O3)N(c1c(F)cccc1F)c1c2c(c3c5ccccc5n5c6ccccc6c1c35)N(c1ccccc1)c1ccccc1B42
• InChI: InChI=1S/C96H47B3F4N6O3/c100-61-32-20-33-62(101)86(61)108-72-46-75-59(44-57(72)97-55-30-10-18-42-71(55)104(48-22-2-1-3-23-48)91-77-49-24-4-12-36-65(49)105-66-37-13-5-25-50(66)78(88(77)105)92(108)83(91)97)99-60-45-58-73(47-76(60)112-96-82-54-29-9-17-41-70(54)107-69-40-16-8-28-53(69)81(90(82)107)95(111-75)85(96)99)109(87-63(102)34-21-35-64(87)103)93-79-51-26-6-14-38-67(51)106-68-39-15-7-27-52(68)80(89(79)106)94-84(93)98(58)56-31-11-19-43-74(56)110-94/h1-47H
• InChIKey: VKDYXANLZQYFDX-UHFFFAOYSA-N
• XLogP: 18.91
• TPSA: 50.64 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1440.90
LogP ≤ 5	18.91
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 34,60-bis(2,6-difluorophenyl)-78-phenyl-16,38,56-trioxa-25,34,47,60,69,78-hexaza-1,5,9-triborapentacosacyclo[59.23.1.15,39.19,17.118,25.140,47.162,69.02,59.04,57.06,37.08,35.010,15.019,24.026,31.041,46.048,53.063,68.070,75.077,85.079,84.032,89.033,90.054,87.055,88.076,86]nonaconta-2,4(57),6(37),7,10,12,14,17,19,21,23,26,28,30,32(89),33(90),35,39,41,43,45,48,50,52,54(87),55(88),58,61,63,65,67,70,72,74,76(86),77(85),79,81,83-nonatriacontaene?

The IUPAC name of 34,60-bis(2,6-difluorophenyl)-78-phenyl-16,38,56-trioxa-25,34,47,60,69,78-hexaza-1,5,9-triborapentacosacyclo[59.23.1.15,39.19,17.118,25.140,47.162,69.02,59.04,57.06,37.08,35.010,15.019,24.026,31.041,46.048,53.063,68.070,75.077,85.079,84.032,89.033,90.054,87.055,88.076,86]nonaconta-2,4(57),6(37),7,10,12,14,17,19,21,23,26,28,30,32(89),33(90),35,39,41,43,45,48,50,52,54(87),55(88),58,61,63,65,67,70,72,74,76(86),77(85),79,81,83-nonatriacontaene (CID 162713863) is 34,60-bis(2,6-difluorophenyl)-78-phenyl-16,38,56-trioxa-25,34,47,60,69,78-hexaza-1,5,9-triborapentacosacyclo[59.23.1.15,39.19,17.118,25.140,47.162,69.02,59.04,57.06,37.08,35.010,15.019,24.026,31.041,46.048,53.063,68.070,75.077,85.079,84.032,89.033,90.054,87.055,88.076,86]nonaconta-2,4(57),6(37),7,10,12,14,17,19,21,23,26,28,30,32(89),33(90),35,39,41,43,45,48,50,52,54(87),55(88),58,61,63,65,67,70,72,74,76(86),77(85),79,81,83-nonatriacontaene.

What is the SMILES notation for 34,60-bis(2,6-difluorophenyl)-78-phenyl-16,38,56-trioxa-25,34,47,60,69,78-hexaza-1,5,9-triborapentacosacyclo[59.23.1.15,39.19,17.118,25.140,47.162,69.02,59.04,57.06,37.08,35.010,15.019,24.026,31.041,46.048,53.063,68.070,75.077,85.079,84.032,89.033,90.054,87.055,88.076,86]nonaconta-2,4(57),6(37),7,10,12,14,17,19,21,23,26,28,30,32(89),33(90),35,39,41,43,45,48,50,52,54(87),55(88),58,61,63,65,67,70,72,74,76(86),77(85),79,81,83-nonatriacontaene?

The canonical SMILES for 34,60-bis(2,6-difluorophenyl)-78-phenyl-16,38,56-trioxa-25,34,47,60,69,78-hexaza-1,5,9-triborapentacosacyclo[59.23.1.15,39.19,17.118,25.140,47.162,69.02,59.04,57.06,37.08,35.010,15.019,24.026,31.041,46.048,53.063,68.070,75.077,85.079,84.032,89.033,90.054,87.055,88.076,86]nonaconta-2,4(57),6(37),7,10,12,14,17,19,21,23,26,28,30,32(89),33(90),35,39,41,43,45,48,50,52,54(87),55(88),58,61,63,65,67,70,72,74,76(86),77(85),79,81,83-nonatriacontaene is Fc1cccc(F)c1N1c2cc3c(cc2B2c4ccccc4Oc4c2c1c1c2ccccc2n2c5ccccc5c4c12)B1c2cc4c(cc2Oc2c1c(c1c5ccccc5n5c6ccccc6c2c15)O3)N(c1c(F)cccc1F)c1c2c(c3c5ccccc5n5c6ccccc6c1c35)N(c1ccccc1)c1ccccc1B42.

What is the InChIKey of 34,60-bis(2,6-difluorophenyl)-78-phenyl-16,38,56-trioxa-25,34,47,60,69,78-hexaza-1,5,9-triborapentacosacyclo[59.23.1.15,39.19,17.118,25.140,47.162,69.02,59.04,57.06,37.08,35.010,15.019,24.026,31.041,46.048,53.063,68.070,75.077,85.079,84.032,89.033,90.054,87.055,88.076,86]nonaconta-2,4(57),6(37),7,10,12,14,17,19,21,23,26,28,30,32(89),33(90),35,39,41,43,45,48,50,52,54(87),55(88),58,61,63,65,67,70,72,74,76(86),77(85),79,81,83-nonatriacontaene?

The InChIKey is VKDYXANLZQYFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H47B3F4N6O3/c100-61-32-20-33-62(101)86(61)108-72-46-75-59(44-57(72)97-55-30-10-18-42-71(55)104(48-22-2-1-3-23-48)91-77-49-24-4-12-36-65(49)105-66-37-13-5-25-50(66)78(88(77)105)92(108)83(91)97)99-60-45-58-73(47-76(60)112-96-82-54-29-9-17-41-70(54)107-69-40-16-8-28-53(69)81(90(82)107)95(111-75)85(96)99)109(87-63(102)34-21-35-64(87)103)93-79-51-26-6-14-38-67(51)106-68-39-15-7-27-52(68)80(89(79)106)94-84(93)98(58)56-31-11-19-43-74(56)110-94/h1-47H.

What are the key properties of 34,60-bis(2,6-difluorophenyl)-78-phenyl-16,38,56-trioxa-25,34,47,60,69,78-hexaza-1,5,9-triborapentacosacyclo[59.23.1.15,39.19,17.118,25.140,47.162,69.02,59.04,57.06,37.08,35.010,15.019,24.026,31.041,46.048,53.063,68.070,75.077,85.079,84.032,89.033,90.054,87.055,88.076,86]nonaconta-2,4(57),6(37),7,10,12,14,17,19,21,23,26,28,30,32(89),33(90),35,39,41,43,45,48,50,52,54(87),55(88),58,61,63,65,67,70,72,74,76(86),77(85),79,81,83-nonatriacontaene?

34,60-bis(2,6-difluorophenyl)-78-phenyl-16,38,56-trioxa-25,34,47,60,69,78-hexaza-1,5,9-triborapentacosacyclo[59.23.1.15,39.19,17.118,25.140,47.162,69.02,59.04,57.06,37.08,35.010,15.019,24.026,31.041,46.048,53.063,68.070,75.077,85.079,84.032,89.033,90.054,87.055,88.076,86]nonaconta-2,4(57),6(37),7,10,12,14,17,19,21,23,26,28,30,32(89),33(90),35,39,41,43,45,48,50,52,54(87),55(88),58,61,63,65,67,70,72,74,76(86),77(85),79,81,83-nonatriacontaene has a molecular weight of 1440.90 g/mol, XLogP of 18.91, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 34,60-bis(2,6-difluorophenyl)-78-phenyl-16,38,56-trioxa-25,34,47,60,69,78-hexaza-1,5,9-triborapentacosacyclo[59.23.1.15,39.19,17.118,25.140,47.162,69.02,59.04,57.06,37.08,35.010,15.019,24.026,31.041,46.048,53.063,68.070,75.077,85.079,84.032,89.033,90.054,87.055,88.076,86]nonaconta-2,4(57),6(37),7,10,12,14,17,19,21,23,26,28,30,32(89),33(90),35,39,41,43,45,48,50,52,54(87),55(88),58,61,63,65,67,70,72,74,76(86),77(85),79,81,83-nonatriacontaene is sourced from PubChem (CID 162713863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).