15,25,35-tris(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-22,32-bis(2,6-difluorophenyl)-12,18,28,38-tetraoxa-22,32-diaza-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(49),24,26,29(48),30,33(50),34,36,39,41,43,46-henicosaene

C84H75B3F4N2O4 — CID 162713938

About 15,25,35-tris(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-22,32-bis(2,6-difluorophenyl)-12,18,28,38-tetraoxa-22,32-diaza-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(49),24,26,29(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)-22,32-bis(2,6-difluorophenyl)-12,18,28,38-tetraoxa-22,32-diaza-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(49),24,26,29(48),30,33(50),34,36,39,41,43,46-henicosaene (PubChem CID 162713938) has the molecular formula C84H75B3F4N2O4 and a molecular weight of 1284.96 g/mol. Its IUPAC name is 15,25,35-tris(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-22,32-bis(2,6-difluorophenyl)-12,18,28,38-tetraoxa-22,32-diaza-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(49),24,26,29(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)-22,32-bis(2,6-difluorophenyl)-12,18,28,38-tetraoxa-22,32-diaza-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(49),24,26,29(48),30,33(50),34,36,39,41,43,46-henicosaene
• PubChem CID: 162713938
• Molecular Formula: C84H75B3F4N2O4
• Molecular Weight: 1284.96 g/mol
• Exact Mass: 1284.59
• IUPAC Name: 15,25,35-tris(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-22,32-bis(2,6-difluorophenyl)-12,18,28,38-tetraoxa-22,32-diaza-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(49),24,26,29(48),30,33(50),34,36,39,41,43,46-henicosaene
• SMILES: Fc1cccc(F)c1N1c2cc3c(cc2B2c4cc5c(cc4Oc4cc(C6CC7CCCCCC7C6)cc1c42)N(c1c(F)cccc1F)c1cc(C2CC4CCCCCC4C2)cc2c1B5c1ccccc1O2)B1c2ccccc2Oc2cc(C4CC5CCCCCC5C4)cc(c21)O3
• InChI: InChI=1S/C84H75B3F4N2O4/c88-64-24-14-25-65(89)83(64)92-68-44-75-63(42-60(68)85-58-22-10-12-28-72(58)94-76-38-55(36-70(92)80(76)85)52-30-46-16-4-1-5-17-47(46)31-52)87-61-43-62-74(97-79-41-57(54-34-50-20-8-3-9-21-51(50)35-54)40-78-82(79)86(62)59-23-11-13-29-73(59)95-78)45-69(61)93(84-66(90)26-15-27-67(84)91)71-37-56(39-77(96-75)81(71)87)53-32-48-18-6-2-7-19-49(48)33-53/h10-15,22-29,36-54H,1-9,16-21,30-35H2
• InChIKey: ORUZYCFXMDLVHQ-UHFFFAOYSA-N
• XLogP: 17.00
• TPSA: 43.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1284.96
LogP ≤ 5	17.00
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)-22,32-bis(2,6-difluorophenyl)-12,18,28,38-tetraoxa-22,32-diaza-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(49),24,26,29(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)-22,32-bis(2,6-difluorophenyl)-12,18,28,38-tetraoxa-22,32-diaza-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(49),24,26,29(48),30,33(50),34,36,39,41,43,46-henicosaene (CID 162713938) is 15,25,35-tris(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-22,32-bis(2,6-difluorophenyl)-12,18,28,38-tetraoxa-22,32-diaza-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(49),24,26,29(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)-22,32-bis(2,6-difluorophenyl)-12,18,28,38-tetraoxa-22,32-diaza-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(49),24,26,29(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)-22,32-bis(2,6-difluorophenyl)-12,18,28,38-tetraoxa-22,32-diaza-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(49),24,26,29(48),30,33(50),34,36,39,41,43,46-henicosaene is Fc1cccc(F)c1N1c2cc3c(cc2B2c4cc5c(cc4Oc4cc(C6CC7CCCCCC7C6)cc1c42)N(c1c(F)cccc1F)c1cc(C2CC4CCCCCC4C2)cc2c1B5c1ccccc1O2)B1c2ccccc2Oc2cc(C4CC5CCCCCC5C4)cc(c21)O3.

What is the InChIKey of 15,25,35-tris(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-22,32-bis(2,6-difluorophenyl)-12,18,28,38-tetraoxa-22,32-diaza-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(49),24,26,29(48),30,33(50),34,36,39,41,43,46-henicosaene?

The InChIKey is ORUZYCFXMDLVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H75B3F4N2O4/c88-64-24-14-25-65(89)83(64)92-68-44-75-63(42-60(68)85-58-22-10-12-28-72(58)94-76-38-55(36-70(92)80(76)85)52-30-46-16-4-1-5-17-47(46)31-52)87-61-43-62-74(97-79-41-57(54-34-50-20-8-3-9-21-51(50)35-54)40-78-82(79)86(62)59-23-11-13-29-73(59)95-78)45-69(61)93(84-66(90)26-15-27-67(84)91)71-37-56(39-77(96-75)81(71)87)53-32-48-18-6-2-7-19-49(48)33-53/h10-15,22-29,36-54H,1-9,16-21,30-35H2.

What are the key properties of 15,25,35-tris(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-22,32-bis(2,6-difluorophenyl)-12,18,28,38-tetraoxa-22,32-diaza-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(49),24,26,29(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)-22,32-bis(2,6-difluorophenyl)-12,18,28,38-tetraoxa-22,32-diaza-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(49),24,26,29(48),30,33(50),34,36,39,41,43,46-henicosaene has a molecular weight of 1284.96 g/mol, XLogP of 17.00, 5 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)-22,32-bis(2,6-difluorophenyl)-12,18,28,38-tetraoxa-22,32-diaza-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(49),24,26,29(48),30,33(50),34,36,39,41,43,46-henicosaene is sourced from PubChem (CID 162713938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).