60-(2,6-difluorophenyl)-16,34,38,56,78-pentaoxa-25,47,60,69-tetraza-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(90),18(89),19,21,23,26,28,30,32,35,39,41,43,45,48,50,52,54(87),55(88),58,61(85),62(86),63,65,67,70,72,74,76,79,81,83-nonatriacontaene

C84H39B3F2N4O5 — CID 162713631

About 60-(2,6-difluorophenyl)-16,34,38,56,78-pentaoxa-25,47,60,69-tetraza-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(90),18(89),19,21,23,26,28,30,32,35,39,41,43,45,48,50,52,54(87),55(88),58,61(85),62(86),63,65,67,70,72,74,76,79,81,83-nonatriacontaene

60-(2,6-difluorophenyl)-16,34,38,56,78-pentaoxa-25,47,60,69-tetraza-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(90),18(89),19,21,23,26,28,30,32,35,39,41,43,45,48,50,52,54(87),55(88),58,61(85),62(86),63,65,67,70,72,74,76,79,81,83-nonatriacontaene (PubChem CID 162713631) has the molecular formula C84H39B3F2N4O5 and a molecular weight of 1254.69 g/mol. Its IUPAC name is 60-(2,6-difluorophenyl)-16,34,38,56,78-pentaoxa-25,47,60,69-tetraza-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(90),18(89),19,21,23,26,28,30,32,35,39,41,43,45,48,50,52,54(87),55(88),58,61(85),62(86),63,65,67,70,72,74,76,79,81,83-nonatriacontaene.

Molecular Properties

• Compound Name: 60-(2,6-difluorophenyl)-16,34,38,56,78-pentaoxa-25,47,60,69-tetraza-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(90),18(89),19,21,23,26,28,30,32,35,39,41,43,45,48,50,52,54(87),55(88),58,61(85),62(86),63,65,67,70,72,74,76,79,81,83-nonatriacontaene
• PubChem CID: 162713631
• Molecular Formula: C84H39B3F2N4O5
• Molecular Weight: 1254.69 g/mol
• Exact Mass: 1254.32
• IUPAC Name: 60-(2,6-difluorophenyl)-16,34,38,56,78-pentaoxa-25,47,60,69-tetraza-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(90),18(89),19,21,23,26,28,30,32,35,39,41,43,45,48,50,52,54(87),55(88),58,61(85),62(86),63,65,67,70,72,74,76,79,81,83-nonatriacontaene
• SMILES: Fc1cccc(F)c1N1c2cc3c(cc2B2c4ccccc4Oc4c2c1c1c2ccccc2n2c5ccccc5c4c12)B1c2cc4c(cc2Oc2c1c(c1c5ccccc5n5c6ccccc6c2c15)O3)Oc1c2c(c3c5ccccc5n5c6ccccc6c1c35)Oc1ccccc1B42
• InChI: InChI=1S/C84H39B3F2N4O5/c88-52-26-17-27-53(89)75(52)93-60-38-63-49(36-48(60)85-46-24-7-15-34-61(46)94-80-67-41-19-2-10-29-55(41)90-54-28-9-1-18-40(54)66(76(67)90)79(93)72(80)85)87-51-37-50-64(39-65(51)98-84-71-45-23-6-14-33-59(45)92-58-32-13-5-22-44(58)70(78(71)92)83(96-63)74(84)87)97-82-69-43-21-4-12-31-57(43)91-56-30-11-3-20-42(56)68(77(69)91)81-73(82)86(50)47-25-8-16-35-62(47)95-81/h1-39H
• InChIKey: LDYUVYXCHZYZOK-UHFFFAOYSA-N
• XLogP: 15.28
• TPSA: 62.62 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 1
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1254.69
LogP ≤ 5	15.28
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 60-(2,6-difluorophenyl)-16,34,38,56,78-pentaoxa-25,47,60,69-tetraza-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(90),18(89),19,21,23,26,28,30,32,35,39,41,43,45,48,50,52,54(87),55(88),58,61(85),62(86),63,65,67,70,72,74,76,79,81,83-nonatriacontaene?

The IUPAC name of 60-(2,6-difluorophenyl)-16,34,38,56,78-pentaoxa-25,47,60,69-tetraza-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(90),18(89),19,21,23,26,28,30,32,35,39,41,43,45,48,50,52,54(87),55(88),58,61(85),62(86),63,65,67,70,72,74,76,79,81,83-nonatriacontaene (CID 162713631) is 60-(2,6-difluorophenyl)-16,34,38,56,78-pentaoxa-25,47,60,69-tetraza-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(90),18(89),19,21,23,26,28,30,32,35,39,41,43,45,48,50,52,54(87),55(88),58,61(85),62(86),63,65,67,70,72,74,76,79,81,83-nonatriacontaene.

What is the SMILES notation for 60-(2,6-difluorophenyl)-16,34,38,56,78-pentaoxa-25,47,60,69-tetraza-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(90),18(89),19,21,23,26,28,30,32,35,39,41,43,45,48,50,52,54(87),55(88),58,61(85),62(86),63,65,67,70,72,74,76,79,81,83-nonatriacontaene?

The canonical SMILES for 60-(2,6-difluorophenyl)-16,34,38,56,78-pentaoxa-25,47,60,69-tetraza-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(90),18(89),19,21,23,26,28,30,32,35,39,41,43,45,48,50,52,54(87),55(88),58,61(85),62(86),63,65,67,70,72,74,76,79,81,83-nonatriacontaene is Fc1cccc(F)c1N1c2cc3c(cc2B2c4ccccc4Oc4c2c1c1c2ccccc2n2c5ccccc5c4c12)B1c2cc4c(cc2Oc2c1c(c1c5ccccc5n5c6ccccc6c2c15)O3)Oc1c2c(c3c5ccccc5n5c6ccccc6c1c35)Oc1ccccc1B42.

What is the InChIKey of 60-(2,6-difluorophenyl)-16,34,38,56,78-pentaoxa-25,47,60,69-tetraza-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(90),18(89),19,21,23,26,28,30,32,35,39,41,43,45,48,50,52,54(87),55(88),58,61(85),62(86),63,65,67,70,72,74,76,79,81,83-nonatriacontaene?

The InChIKey is LDYUVYXCHZYZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H39B3F2N4O5/c88-52-26-17-27-53(89)75(52)93-60-38-63-49(36-48(60)85-46-24-7-15-34-61(46)94-80-67-41-19-2-10-29-55(41)90-54-28-9-1-18-40(54)66(76(67)90)79(93)72(80)85)87-51-37-50-64(39-65(51)98-84-71-45-23-6-14-33-59(45)92-58-32-13-5-22-44(58)70(78(71)92)83(96-63)74(84)87)97-82-69-43-21-4-12-31-57(43)91-56-30-11-3-20-42(56)68(77(69)91)81-73(82)86(50)47-25-8-16-35-62(47)95-81/h1-39H.

What are the key properties of 60-(2,6-difluorophenyl)-16,34,38,56,78-pentaoxa-25,47,60,69-tetraza-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(90),18(89),19,21,23,26,28,30,32,35,39,41,43,45,48,50,52,54(87),55(88),58,61(85),62(86),63,65,67,70,72,74,76,79,81,83-nonatriacontaene?

60-(2,6-difluorophenyl)-16,34,38,56,78-pentaoxa-25,47,60,69-tetraza-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(90),18(89),19,21,23,26,28,30,32,35,39,41,43,45,48,50,52,54(87),55(88),58,61(85),62(86),63,65,67,70,72,74,76,79,81,83-nonatriacontaene has a molecular weight of 1254.69 g/mol, XLogP of 15.28, 1 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 60-(2,6-difluorophenyl)-16,34,38,56,78-pentaoxa-25,47,60,69-tetraza-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(90),18(89),19,21,23,26,28,30,32,35,39,41,43,45,48,50,52,54(87),55(88),58,61(85),62(86),63,65,67,70,72,74,76,79,81,83-nonatriacontaene is sourced from PubChem (CID 162713631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).