34,60-bis(2,6-difluorophenyl)-16,78-diphenyl-38,56-dioxa-16,25,34,47,60,69,78-heptaza-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),58,61,63,65,67,70,72,74,76(86),77(85),79,81,83-nonatriacontaene

C102H52B3F4N7O2 — CID 162713667

About 34,60-bis(2,6-difluorophenyl)-16,78-diphenyl-38,56-dioxa-16,25,34,47,60,69,78-heptaza-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),58,61,63,65,67,70,72,74,76(86),77(85),79,81,83-nonatriacontaene

34,60-bis(2,6-difluorophenyl)-16,78-diphenyl-38,56-dioxa-16,25,34,47,60,69,78-heptaza-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),58,61,63,65,67,70,72,74,76(86),77(85),79,81,83-nonatriacontaene (PubChem CID 162713667) has the molecular formula C102H52B3F4N7O2 and a molecular weight of 1516.01 g/mol. Its IUPAC name is 34,60-bis(2,6-difluorophenyl)-16,78-diphenyl-38,56-dioxa-16,25,34,47,60,69,78-heptaza-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),58,61,63,65,67,70,72,74,76(86),77(85),79,81,83-nonatriacontaene.

Molecular Properties

• Compound Name: 34,60-bis(2,6-difluorophenyl)-16,78-diphenyl-38,56-dioxa-16,25,34,47,60,69,78-heptaza-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),58,61,63,65,67,70,72,74,76(86),77(85),79,81,83-nonatriacontaene
• PubChem CID: 162713667
• Molecular Formula: C102H52B3F4N7O2
• Molecular Weight: 1516.01 g/mol
• Exact Mass: 1515.44
• IUPAC Name: 34,60-bis(2,6-difluorophenyl)-16,78-diphenyl-38,56-dioxa-16,25,34,47,60,69,78-heptaza-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),58,61,63,65,67,70,72,74,76(86),77(85),79,81,83-nonatriacontaene
• SMILES: Fc1cccc(F)c1N1c2cc3c(cc2B2c4ccccc4N(c4ccccc4)c4c2c1c1c2ccccc2n2c5ccccc5c4c12)B1c2cc4c(cc2Oc2c1c(c1c5ccccc5n5c6ccccc6c2c15)O3)N(c1c(F)cccc1F)c1c2c(c3c5ccccc5n5c6ccccc6c1c35)N(c1ccccc1)c1ccccc1B42
• InChI: InChI=1S/C102H52B3F4N7O2/c106-67-37-23-38-68(107)92(67)115-79-51-81-65(49-63(79)103-61-35-13-21-47-77(61)110(53-25-3-1-4-26-53)97-83-55-29-7-15-41-71(55)112-73-43-17-9-31-57(73)85(94(83)112)99(115)89(97)103)105-66-50-64-80(52-82(66)118-102-88-60-34-12-20-46-76(60)114-75-45-19-11-33-59(75)87(96(88)114)101(117-81)91(102)105)116(93-69(108)39-24-40-70(93)109)100-86-58-32-10-18-44-74(58)113-72-42-16-8-30-56(72)84(95(86)113)98-90(100)104(64)62-36-14-22-48-78(62)111(98)54-27-5-2-6-28-54/h1-52H
• InChIKey: ZJSZKIGALUAIHH-UHFFFAOYSA-N
• XLogP: 20.59
• TPSA: 44.65 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1516.01
LogP ≤ 5	20.59
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)-16,78-diphenyl-38,56-dioxa-16,25,34,47,60,69,78-heptaza-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),58,61,63,65,67,70,72,74,76(86),77(85),79,81,83-nonatriacontaene?

The IUPAC name of 34,60-bis(2,6-difluorophenyl)-16,78-diphenyl-38,56-dioxa-16,25,34,47,60,69,78-heptaza-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),58,61,63,65,67,70,72,74,76(86),77(85),79,81,83-nonatriacontaene (CID 162713667) is 34,60-bis(2,6-difluorophenyl)-16,78-diphenyl-38,56-dioxa-16,25,34,47,60,69,78-heptaza-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),58,61,63,65,67,70,72,74,76(86),77(85),79,81,83-nonatriacontaene.

What is the SMILES notation for 34,60-bis(2,6-difluorophenyl)-16,78-diphenyl-38,56-dioxa-16,25,34,47,60,69,78-heptaza-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),58,61,63,65,67,70,72,74,76(86),77(85),79,81,83-nonatriacontaene?

The canonical SMILES for 34,60-bis(2,6-difluorophenyl)-16,78-diphenyl-38,56-dioxa-16,25,34,47,60,69,78-heptaza-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),58,61,63,65,67,70,72,74,76(86),77(85),79,81,83-nonatriacontaene is Fc1cccc(F)c1N1c2cc3c(cc2B2c4ccccc4N(c4ccccc4)c4c2c1c1c2ccccc2n2c5ccccc5c4c12)B1c2cc4c(cc2Oc2c1c(c1c5ccccc5n5c6ccccc6c2c15)O3)N(c1c(F)cccc1F)c1c2c(c3c5ccccc5n5c6ccccc6c1c35)N(c1ccccc1)c1ccccc1B42.

What is the InChIKey of 34,60-bis(2,6-difluorophenyl)-16,78-diphenyl-38,56-dioxa-16,25,34,47,60,69,78-heptaza-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),58,61,63,65,67,70,72,74,76(86),77(85),79,81,83-nonatriacontaene?

The InChIKey is ZJSZKIGALUAIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H52B3F4N7O2/c106-67-37-23-38-68(107)92(67)115-79-51-81-65(49-63(79)103-61-35-13-21-47-77(61)110(53-25-3-1-4-26-53)97-83-55-29-7-15-41-71(55)112-73-43-17-9-31-57(73)85(94(83)112)99(115)89(97)103)105-66-50-64-80(52-82(66)118-102-88-60-34-12-20-46-76(60)114-75-45-19-11-33-59(75)87(96(88)114)101(117-81)91(102)105)116(93-69(108)39-24-40-70(93)109)100-86-58-32-10-18-44-74(58)113-72-42-16-8-30-56(72)84(95(86)113)98-90(100)104(64)62-36-14-22-48-78(62)111(98)54-27-5-2-6-28-54/h1-52H.

What are the key properties of 34,60-bis(2,6-difluorophenyl)-16,78-diphenyl-38,56-dioxa-16,25,34,47,60,69,78-heptaza-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),58,61,63,65,67,70,72,74,76(86),77(85),79,81,83-nonatriacontaene?

34,60-bis(2,6-difluorophenyl)-16,78-diphenyl-38,56-dioxa-16,25,34,47,60,69,78-heptaza-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),58,61,63,65,67,70,72,74,76(86),77(85),79,81,83-nonatriacontaene has a molecular weight of 1516.01 g/mol, XLogP of 20.59, 4 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)-16,78-diphenyl-38,56-dioxa-16,25,34,47,60,69,78-heptaza-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),58,61,63,65,67,70,72,74,76(86),77(85),79,81,83-nonatriacontaene is sourced from PubChem (CID 162713667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).