15,25,35-tris(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-22,28,32-tris(2,6-difluorophenyl)-12,18,38-trioxa-22,28,32-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(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene

C90H78B3F6N3O3 — CID 162714290

About 15,25,35-tris(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-22,28,32-tris(2,6-difluorophenyl)-12,18,38-trioxa-22,28,32-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(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene

15,25,35-tris(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-22,28,32-tris(2,6-difluorophenyl)-12,18,38-trioxa-22,28,32-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(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene (PubChem CID 162714290) has the molecular formula C90H78B3F6N3O3 and a molecular weight of 1396.06 g/mol. Its IUPAC name is 15,25,35-tris(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-22,28,32-tris(2,6-difluorophenyl)-12,18,38-trioxa-22,28,32-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(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene.

Molecular Properties

• Compound Name: 15,25,35-tris(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-22,28,32-tris(2,6-difluorophenyl)-12,18,38-trioxa-22,28,32-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(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene
• PubChem CID: 162714290
• Molecular Formula: C90H78B3F6N3O3
• Molecular Weight: 1396.06 g/mol
• Exact Mass: 1395.62
• IUPAC Name: 15,25,35-tris(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-22,28,32-tris(2,6-difluorophenyl)-12,18,38-trioxa-22,28,32-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(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene
• SMILES: Fc1cccc(F)c1N1c2cc3c(cc2B2c4ccccc4Oc4cc(C5CC6CCCCCC6C5)cc1c42)B1c2cc4c(cc2N(c2c(F)cccc2F)c2cc(C5CC6CCCCCC6C5)cc(c21)N3c1c(F)cccc1F)Oc1cc(C2CC3CCCCCC3C2)cc2c1B4c1ccccc1O2
• InChI: InChI=1S/C90H78B3F6N3O3/c94-67-25-14-26-68(95)88(67)100-74-47-73-63(91-61-23-10-12-31-79(61)103-82-42-59(56-35-51-19-6-2-7-20-52(51)36-56)41-78(86(82)91)101(73)89-69(96)27-15-28-70(89)97)45-64(74)93-65-46-66-81(105-84-44-60(57-37-53-21-8-3-9-22-54(53)38-57)43-83-87(84)92(66)62-24-11-13-32-80(62)104-83)48-75(65)102(90-71(98)29-16-30-72(90)99)77-40-58(39-76(100)85(77)93)55-33-49-17-4-1-5-18-50(49)34-55/h10-16,23-32,39-57H,1-9,17-22,33-38H2
• InChIKey: QUHDWKUPEQBBNM-UHFFFAOYSA-N
• XLogP: 18.96
• TPSA: 37.41 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1396.06
LogP ≤ 5	18.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15,25,35-tris(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-22,28,32-tris(2,6-difluorophenyl)-12,18,38-trioxa-22,28,32-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(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene?

The IUPAC name of 15,25,35-tris(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-22,28,32-tris(2,6-difluorophenyl)-12,18,38-trioxa-22,28,32-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(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene (CID 162714290) is 15,25,35-tris(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-22,28,32-tris(2,6-difluorophenyl)-12,18,38-trioxa-22,28,32-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(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene.

What is the SMILES notation for 15,25,35-tris(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-22,28,32-tris(2,6-difluorophenyl)-12,18,38-trioxa-22,28,32-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(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene?

The canonical SMILES for 15,25,35-tris(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-22,28,32-tris(2,6-difluorophenyl)-12,18,38-trioxa-22,28,32-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(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene is Fc1cccc(F)c1N1c2cc3c(cc2B2c4ccccc4Oc4cc(C5CC6CCCCCC6C5)cc1c42)B1c2cc4c(cc2N(c2c(F)cccc2F)c2cc(C5CC6CCCCCC6C5)cc(c21)N3c1c(F)cccc1F)Oc1cc(C2CC3CCCCCC3C2)cc2c1B4c1ccccc1O2.

What is the InChIKey of 15,25,35-tris(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-22,28,32-tris(2,6-difluorophenyl)-12,18,38-trioxa-22,28,32-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(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene?

The InChIKey is QUHDWKUPEQBBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H78B3F6N3O3/c94-67-25-14-26-68(95)88(67)100-74-47-73-63(91-61-23-10-12-31-79(61)103-82-42-59(56-35-51-19-6-2-7-20-52(51)36-56)41-78(86(82)91)101(73)89-69(96)27-15-28-70(89)97)45-64(74)93-65-46-66-81(105-84-44-60(57-37-53-21-8-3-9-22-54(53)38-57)43-83-87(84)92(66)62-24-11-13-32-80(62)104-83)48-75(65)102(90-71(98)29-16-30-72(90)99)77-40-58(39-76(100)85(77)93)55-33-49-17-4-1-5-18-50(49)34-55/h10-16,23-32,39-57H,1-9,17-22,33-38H2.

What are the key properties of 15,25,35-tris(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-22,28,32-tris(2,6-difluorophenyl)-12,18,38-trioxa-22,28,32-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(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene?

15,25,35-tris(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-22,28,32-tris(2,6-difluorophenyl)-12,18,38-trioxa-22,28,32-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(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene has a molecular weight of 1396.06 g/mol, XLogP of 18.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 15,25,35-tris(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-22,28,32-tris(2,6-difluorophenyl)-12,18,38-trioxa-22,28,32-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(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene is sourced from PubChem (CID 162714290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).