15,25,35-tris(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-18,32-bis(2,6-difluorophenyl)-12,38-diphenyl-22,28-dioxa-12,18,32,38-tetraza-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

C96H85B3F4N4O2 — CID 162714561

About 15,25,35-tris(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-18,32-bis(2,6-difluorophenyl)-12,38-diphenyl-22,28-dioxa-12,18,32,38-tetraza-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

15,25,35-tris(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-18,32-bis(2,6-difluorophenyl)-12,38-diphenyl-22,28-dioxa-12,18,32,38-tetraza-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 162714561) has the molecular formula C96H85B3F4N4O2 and a molecular weight of 1435.19 g/mol. Its IUPAC name is 15,25,35-tris(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-18,32-bis(2,6-difluorophenyl)-12,38-diphenyl-22,28-dioxa-12,18,32,38-tetraza-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: 15,25,35-tris(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-18,32-bis(2,6-difluorophenyl)-12,38-diphenyl-22,28-dioxa-12,18,32,38-tetraza-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: 162714561
• Molecular Formula: C96H85B3F4N4O2
• Molecular Weight: 1435.19 g/mol
• Exact Mass: 1434.69
• IUPAC Name: 15,25,35-tris(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-18,32-bis(2,6-difluorophenyl)-12,38-diphenyl-22,28-dioxa-12,18,32,38-tetraza-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(cc2B2c4ccccc4N(c4ccccc4)c4cc(C5CC6CCCCCC6C5)cc1c42)B1c2cc4c(cc2Oc2cc(C5CC6CCCCCC6C5)cc(c21)O3)N(c1c(F)cccc1F)c1cc(C2CC3CCCCCC3C2)cc2c1B4c1ccccc1N2c1ccccc1
• InChI: InChI=1S/C96H85B3F4N4O2/c100-76-34-20-35-77(101)95(76)106-82-54-88-74(52-72(82)97-70-32-16-18-38-80(70)104(68-28-12-4-13-29-68)84-46-65(48-86(106)92(84)97)62-40-56-22-6-1-7-23-57(56)41-62)99-75-53-73-83(55-89(75)109-91-51-67(50-90(108-88)94(91)99)64-44-60-26-10-3-11-27-61(60)45-64)107(96-78(102)36-21-37-79(96)103)87-49-66(63-42-58-24-8-2-9-25-59(58)43-63)47-85-93(87)98(73)71-33-17-19-39-81(71)105(85)69-30-14-5-15-31-69/h4-5,12-21,28-39,46-64H,1-3,6-11,22-27,40-45H2
• InChIKey: WDTHYHZRADGPLW-UHFFFAOYSA-N
• XLogP: 20.36
• TPSA: 31.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1435.19
LogP ≤ 5	20.36
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)-18,32-bis(2,6-difluorophenyl)-12,38-diphenyl-22,28-dioxa-12,18,32,38-tetraza-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 15,25,35-tris(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-18,32-bis(2,6-difluorophenyl)-12,38-diphenyl-22,28-dioxa-12,18,32,38-tetraza-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 162714561) is 15,25,35-tris(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-18,32-bis(2,6-difluorophenyl)-12,38-diphenyl-22,28-dioxa-12,18,32,38-tetraza-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 15,25,35-tris(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-18,32-bis(2,6-difluorophenyl)-12,38-diphenyl-22,28-dioxa-12,18,32,38-tetraza-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 15,25,35-tris(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-18,32-bis(2,6-difluorophenyl)-12,38-diphenyl-22,28-dioxa-12,18,32,38-tetraza-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(cc2B2c4ccccc4N(c4ccccc4)c4cc(C5CC6CCCCCC6C5)cc1c42)B1c2cc4c(cc2Oc2cc(C5CC6CCCCCC6C5)cc(c21)O3)N(c1c(F)cccc1F)c1cc(C2CC3CCCCCC3C2)cc2c1B4c1ccccc1N2c1ccccc1.

What is the InChIKey of 15,25,35-tris(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-18,32-bis(2,6-difluorophenyl)-12,38-diphenyl-22,28-dioxa-12,18,32,38-tetraza-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 WDTHYHZRADGPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H85B3F4N4O2/c100-76-34-20-35-77(101)95(76)106-82-54-88-74(52-72(82)97-70-32-16-18-38-80(70)104(68-28-12-4-13-29-68)84-46-65(48-86(106)92(84)97)62-40-56-22-6-1-7-23-57(56)41-62)99-75-53-73-83(55-89(75)109-91-51-67(50-90(108-88)94(91)99)64-44-60-26-10-3-11-27-61(60)45-64)107(96-78(102)36-21-37-79(96)103)87-49-66(63-42-58-24-8-2-9-25-59(58)43-63)47-85-93(87)98(73)71-33-17-19-39-81(71)105(85)69-30-14-5-15-31-69/h4-5,12-21,28-39,46-64H,1-3,6-11,22-27,40-45H2.

What are the key properties of 15,25,35-tris(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-18,32-bis(2,6-difluorophenyl)-12,38-diphenyl-22,28-dioxa-12,18,32,38-tetraza-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?

15,25,35-tris(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-18,32-bis(2,6-difluorophenyl)-12,38-diphenyl-22,28-dioxa-12,18,32,38-tetraza-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 1435.19 g/mol, XLogP of 20.36, 7 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)-18,32-bis(2,6-difluorophenyl)-12,38-diphenyl-22,28-dioxa-12,18,32,38-tetraza-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 162714561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).