15,25,35-tri(carbazol-9-yl)-28-(2,6-difluorophenyl)-12,18,22,32,38-pentaoxa-28-aza-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

C84H45B3F2N4O5 — CID 162713669

About 15,25,35-tri(carbazol-9-yl)-28-(2,6-difluorophenyl)-12,18,22,32,38-pentaoxa-28-aza-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-tri(carbazol-9-yl)-28-(2,6-difluorophenyl)-12,18,22,32,38-pentaoxa-28-aza-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 162713669) has the molecular formula C84H45B3F2N4O5 and a molecular weight of 1260.74 g/mol. Its IUPAC name is 15,25,35-tri(carbazol-9-yl)-28-(2,6-difluorophenyl)-12,18,22,32,38-pentaoxa-28-aza-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-tri(carbazol-9-yl)-28-(2,6-difluorophenyl)-12,18,22,32,38-pentaoxa-28-aza-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: 162713669
• Molecular Formula: C84H45B3F2N4O5
• Molecular Weight: 1260.74 g/mol
• Exact Mass: 1260.36
• IUPAC Name: 15,25,35-tri(carbazol-9-yl)-28-(2,6-difluorophenyl)-12,18,22,32,38-pentaoxa-28-aza-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(cc2B2c4cc5c(cc4Oc4cc(-n6c7ccccc7c7ccccc76)cc1c42)Oc1cc(-n2c4ccccc4c4ccccc42)cc2c1B5c1ccccc1O2)B1c2ccccc2Oc2cc(-n4c5ccccc5c5ccccc54)cc(c21)O3
• InChI: InChI=1S/C84H45B3F2N4O5/c88-61-26-17-27-62(89)84(61)93-69-44-73-58(85-55-24-7-15-34-71(55)94-77-38-47(40-79(96-73)82(77)85)91-65-30-11-3-20-51(65)52-21-4-12-31-66(52)91)42-57(69)87-60-43-59-74(45-75(60)97-76-37-46(36-70(93)81(76)87)90-63-28-9-1-18-49(63)50-19-2-10-29-64(50)90)98-80-41-48(39-78-83(80)86(59)56-25-8-16-35-72(56)95-78)92-67-32-13-5-22-53(67)54-23-6-14-33-68(54)92/h1-45H
• InChIKey: HGDUXKQIPZYBTP-UHFFFAOYSA-N
• XLogP: 15.12
• TPSA: 64.18 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1260.74
LogP ≤ 5	15.12
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 15,25,35-tri(carbazol-9-yl)-28-(2,6-difluorophenyl)-12,18,22,32,38-pentaoxa-28-aza-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-tri(carbazol-9-yl)-28-(2,6-difluorophenyl)-12,18,22,32,38-pentaoxa-28-aza-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 162713669) is 15,25,35-tri(carbazol-9-yl)-28-(2,6-difluorophenyl)-12,18,22,32,38-pentaoxa-28-aza-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-tri(carbazol-9-yl)-28-(2,6-difluorophenyl)-12,18,22,32,38-pentaoxa-28-aza-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-tri(carbazol-9-yl)-28-(2,6-difluorophenyl)-12,18,22,32,38-pentaoxa-28-aza-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(cc2B2c4cc5c(cc4Oc4cc(-n6c7ccccc7c7ccccc76)cc1c42)Oc1cc(-n2c4ccccc4c4ccccc42)cc2c1B5c1ccccc1O2)B1c2ccccc2Oc2cc(-n4c5ccccc5c5ccccc54)cc(c21)O3.

What is the InChIKey of 15,25,35-tri(carbazol-9-yl)-28-(2,6-difluorophenyl)-12,18,22,32,38-pentaoxa-28-aza-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 HGDUXKQIPZYBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H45B3F2N4O5/c88-61-26-17-27-62(89)84(61)93-69-44-73-58(85-55-24-7-15-34-71(55)94-77-38-47(40-79(96-73)82(77)85)91-65-30-11-3-20-51(65)52-21-4-12-31-66(52)91)42-57(69)87-60-43-59-74(45-75(60)97-76-37-46(36-70(93)81(76)87)90-63-28-9-1-18-49(63)50-19-2-10-29-64(50)90)98-80-41-48(39-78-83(80)86(59)56-25-8-16-35-72(56)95-78)92-67-32-13-5-22-53(67)54-23-6-14-33-68(54)92/h1-45H.

What are the key properties of 15,25,35-tri(carbazol-9-yl)-28-(2,6-difluorophenyl)-12,18,22,32,38-pentaoxa-28-aza-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-tri(carbazol-9-yl)-28-(2,6-difluorophenyl)-12,18,22,32,38-pentaoxa-28-aza-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 1260.74 g/mol, XLogP of 15.12, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 15,25,35-tri(carbazol-9-yl)-28-(2,6-difluorophenyl)-12,18,22,32,38-pentaoxa-28-aza-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 162713669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).