20,30,40-tri(carbazol-9-yl)-23,27,33,37-tetrakis(2,6-difluorophenyl)-43-oxa-17,23,27,33,37-pentaza-1,5,50-triborapentadecacyclo[26.25.1.15,18.16,10.138,42.02,26.04,24.011,16.032,54.034,53.036,51.044,49.017,57.022,56.050,55]heptapentaconta-2(26),3,6(57),7,9,11,13,15,18(56),19,21,24,28,30,32(54),34(53),35,38(55),39,41,44,46,48,51-tetracosaene

C108H57B3F8N8O — CID 162713454

About 20,30,40-tri(carbazol-9-yl)-23,27,33,37-tetrakis(2,6-difluorophenyl)-43-oxa-17,23,27,33,37-pentaza-1,5,50-triborapentadecacyclo[26.25.1.15,18.16,10.138,42.02,26.04,24.011,16.032,54.034,53.036,51.044,49.017,57.022,56.050,55]heptapentaconta-2(26),3,6(57),7,9,11,13,15,18(56),19,21,24,28,30,32(54),34(53),35,38(55),39,41,44,46,48,51-tetracosaene

20,30,40-tri(carbazol-9-yl)-23,27,33,37-tetrakis(2,6-difluorophenyl)-43-oxa-17,23,27,33,37-pentaza-1,5,50-triborapentadecacyclo[26.25.1.15,18.16,10.138,42.02,26.04,24.011,16.032,54.034,53.036,51.044,49.017,57.022,56.050,55]heptapentaconta-2(26),3,6(57),7,9,11,13,15,18(56),19,21,24,28,30,32(54),34(53),35,38(55),39,41,44,46,48,51-tetracosaene (PubChem CID 162713454) has the molecular formula C108H57B3F8N8O and a molecular weight of 1667.12 g/mol. Its IUPAC name is 20,30,40-tri(carbazol-9-yl)-23,27,33,37-tetrakis(2,6-difluorophenyl)-43-oxa-17,23,27,33,37-pentaza-1,5,50-triborapentadecacyclo[26.25.1.15,18.16,10.138,42.02,26.04,24.011,16.032,54.034,53.036,51.044,49.017,57.022,56.050,55]heptapentaconta-2(26),3,6(57),7,9,11,13,15,18(56),19,21,24,28,30,32(54),34(53),35,38(55),39,41,44,46,48,51-tetracosaene.

Molecular Properties

• Compound Name: 20,30,40-tri(carbazol-9-yl)-23,27,33,37-tetrakis(2,6-difluorophenyl)-43-oxa-17,23,27,33,37-pentaza-1,5,50-triborapentadecacyclo[26.25.1.15,18.16,10.138,42.02,26.04,24.011,16.032,54.034,53.036,51.044,49.017,57.022,56.050,55]heptapentaconta-2(26),3,6(57),7,9,11,13,15,18(56),19,21,24,28,30,32(54),34(53),35,38(55),39,41,44,46,48,51-tetracosaene
• PubChem CID: 162713454
• Molecular Formula: C108H57B3F8N8O
• Molecular Weight: 1667.12 g/mol
• Exact Mass: 1666.48
• IUPAC Name: 20,30,40-tri(carbazol-9-yl)-23,27,33,37-tetrakis(2,6-difluorophenyl)-43-oxa-17,23,27,33,37-pentaza-1,5,50-triborapentadecacyclo[26.25.1.15,18.16,10.138,42.02,26.04,24.011,16.032,54.034,53.036,51.044,49.017,57.022,56.050,55]heptapentaconta-2(26),3,6(57),7,9,11,13,15,18(56),19,21,24,28,30,32(54),34(53),35,38(55),39,41,44,46,48,51-tetracosaene
• SMILES: Fc1cccc(F)c1N1c2cc3c(cc2B2c4ccccc4Oc4cc(-n5c6ccccc6c6ccccc65)cc1c42)B1c2cc4c(cc2N(c2c(F)cccc2F)c2cc(-n5c6ccccc6c6ccccc65)cc(c21)N3c1c(F)cccc1F)N(c1c(F)cccc1F)c1cc(-n2c3ccccc3c3ccccc32)cc2c1B4c1cccc3c4ccccc4n-2c13
• InChI: InChI=1S/C108H57B3F8N8O/c112-75-32-18-33-76(113)105(75)124-91-57-93-74(55-72(91)110-70-31-17-29-68-67-28-7-15-46-89(67)123(104(68)70)94-48-58(49-95(124)101(94)110)120-83-40-9-1-22-61(83)62-23-2-10-41-84(62)120)111-73-54-71-90(127(108-81(118)38-21-39-82(108)119)98-52-60(53-100-103(98)109(71)69-30-8-16-47-99(69)128-100)122-87-44-13-5-26-65(87)66-27-6-14-45-88(66)122)56-92(73)125(106-77(114)34-19-35-78(106)115)96-50-59(51-97(102(96)111)126(93)107-79(116)36-20-37-80(107)117)121-85-42-11-3-24-63(85)64-25-4-12-43-86(64)121/h1-57H
• InChIKey: FJDOKMUWPFNTJF-UHFFFAOYSA-N
• XLogP: 22.29
• TPSA: 41.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1667.12
LogP ≤ 5	22.29
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 20,30,40-tri(carbazol-9-yl)-23,27,33,37-tetrakis(2,6-difluorophenyl)-43-oxa-17,23,27,33,37-pentaza-1,5,50-triborapentadecacyclo[26.25.1.15,18.16,10.138,42.02,26.04,24.011,16.032,54.034,53.036,51.044,49.017,57.022,56.050,55]heptapentaconta-2(26),3,6(57),7,9,11,13,15,18(56),19,21,24,28,30,32(54),34(53),35,38(55),39,41,44,46,48,51-tetracosaene?

The IUPAC name of 20,30,40-tri(carbazol-9-yl)-23,27,33,37-tetrakis(2,6-difluorophenyl)-43-oxa-17,23,27,33,37-pentaza-1,5,50-triborapentadecacyclo[26.25.1.15,18.16,10.138,42.02,26.04,24.011,16.032,54.034,53.036,51.044,49.017,57.022,56.050,55]heptapentaconta-2(26),3,6(57),7,9,11,13,15,18(56),19,21,24,28,30,32(54),34(53),35,38(55),39,41,44,46,48,51-tetracosaene (CID 162713454) is 20,30,40-tri(carbazol-9-yl)-23,27,33,37-tetrakis(2,6-difluorophenyl)-43-oxa-17,23,27,33,37-pentaza-1,5,50-triborapentadecacyclo[26.25.1.15,18.16,10.138,42.02,26.04,24.011,16.032,54.034,53.036,51.044,49.017,57.022,56.050,55]heptapentaconta-2(26),3,6(57),7,9,11,13,15,18(56),19,21,24,28,30,32(54),34(53),35,38(55),39,41,44,46,48,51-tetracosaene.

What is the SMILES notation for 20,30,40-tri(carbazol-9-yl)-23,27,33,37-tetrakis(2,6-difluorophenyl)-43-oxa-17,23,27,33,37-pentaza-1,5,50-triborapentadecacyclo[26.25.1.15,18.16,10.138,42.02,26.04,24.011,16.032,54.034,53.036,51.044,49.017,57.022,56.050,55]heptapentaconta-2(26),3,6(57),7,9,11,13,15,18(56),19,21,24,28,30,32(54),34(53),35,38(55),39,41,44,46,48,51-tetracosaene?

The canonical SMILES for 20,30,40-tri(carbazol-9-yl)-23,27,33,37-tetrakis(2,6-difluorophenyl)-43-oxa-17,23,27,33,37-pentaza-1,5,50-triborapentadecacyclo[26.25.1.15,18.16,10.138,42.02,26.04,24.011,16.032,54.034,53.036,51.044,49.017,57.022,56.050,55]heptapentaconta-2(26),3,6(57),7,9,11,13,15,18(56),19,21,24,28,30,32(54),34(53),35,38(55),39,41,44,46,48,51-tetracosaene is Fc1cccc(F)c1N1c2cc3c(cc2B2c4ccccc4Oc4cc(-n5c6ccccc6c6ccccc65)cc1c42)B1c2cc4c(cc2N(c2c(F)cccc2F)c2cc(-n5c6ccccc6c6ccccc65)cc(c21)N3c1c(F)cccc1F)N(c1c(F)cccc1F)c1cc(-n2c3ccccc3c3ccccc32)cc2c1B4c1cccc3c4ccccc4n-2c13.

What is the InChIKey of 20,30,40-tri(carbazol-9-yl)-23,27,33,37-tetrakis(2,6-difluorophenyl)-43-oxa-17,23,27,33,37-pentaza-1,5,50-triborapentadecacyclo[26.25.1.15,18.16,10.138,42.02,26.04,24.011,16.032,54.034,53.036,51.044,49.017,57.022,56.050,55]heptapentaconta-2(26),3,6(57),7,9,11,13,15,18(56),19,21,24,28,30,32(54),34(53),35,38(55),39,41,44,46,48,51-tetracosaene?

The InChIKey is FJDOKMUWPFNTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H57B3F8N8O/c112-75-32-18-33-76(113)105(75)124-91-57-93-74(55-72(91)110-70-31-17-29-68-67-28-7-15-46-89(67)123(104(68)70)94-48-58(49-95(124)101(94)110)120-83-40-9-1-22-61(83)62-23-2-10-41-84(62)120)111-73-54-71-90(127(108-81(118)38-21-39-82(108)119)98-52-60(53-100-103(98)109(71)69-30-8-16-47-99(69)128-100)122-87-44-13-5-26-65(87)66-27-6-14-45-88(66)122)56-92(73)125(106-77(114)34-19-35-78(106)115)96-50-59(51-97(102(96)111)126(93)107-79(116)36-20-37-80(107)117)121-85-42-11-3-24-63(85)64-25-4-12-43-86(64)121/h1-57H.

What are the key properties of 20,30,40-tri(carbazol-9-yl)-23,27,33,37-tetrakis(2,6-difluorophenyl)-43-oxa-17,23,27,33,37-pentaza-1,5,50-triborapentadecacyclo[26.25.1.15,18.16,10.138,42.02,26.04,24.011,16.032,54.034,53.036,51.044,49.017,57.022,56.050,55]heptapentaconta-2(26),3,6(57),7,9,11,13,15,18(56),19,21,24,28,30,32(54),34(53),35,38(55),39,41,44,46,48,51-tetracosaene?

20,30,40-tri(carbazol-9-yl)-23,27,33,37-tetrakis(2,6-difluorophenyl)-43-oxa-17,23,27,33,37-pentaza-1,5,50-triborapentadecacyclo[26.25.1.15,18.16,10.138,42.02,26.04,24.011,16.032,54.034,53.036,51.044,49.017,57.022,56.050,55]heptapentaconta-2(26),3,6(57),7,9,11,13,15,18(56),19,21,24,28,30,32(54),34(53),35,38(55),39,41,44,46,48,51-tetracosaene has a molecular weight of 1667.12 g/mol, XLogP of 22.29, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 20,30,40-tri(carbazol-9-yl)-23,27,33,37-tetrakis(2,6-difluorophenyl)-43-oxa-17,23,27,33,37-pentaza-1,5,50-triborapentadecacyclo[26.25.1.15,18.16,10.138,42.02,26.04,24.011,16.032,54.034,53.036,51.044,49.017,57.022,56.050,55]heptapentaconta-2(26),3,6(57),7,9,11,13,15,18(56),19,21,24,28,30,32(54),34(53),35,38(55),39,41,44,46,48,51-tetracosaene is sourced from PubChem (CID 162713454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).