20,30,40-tri(carbazol-9-yl)-23,33,37-tris(2,6-difluorophenyl)-27,43-dioxa-17,23,33,37-tetraza-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

C102H54B3F6N7O2 — CID 162713414

About 20,30,40-tri(carbazol-9-yl)-23,33,37-tris(2,6-difluorophenyl)-27,43-dioxa-17,23,33,37-tetraza-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)-23,33,37-tris(2,6-difluorophenyl)-27,43-dioxa-17,23,33,37-tetraza-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 162713414) has the molecular formula C102H54B3F6N7O2 and a molecular weight of 1556.02 g/mol. Its IUPAC name is 20,30,40-tri(carbazol-9-yl)-23,33,37-tris(2,6-difluorophenyl)-27,43-dioxa-17,23,33,37-tetraza-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)-23,33,37-tris(2,6-difluorophenyl)-27,43-dioxa-17,23,33,37-tetraza-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: 162713414
• Molecular Formula: C102H54B3F6N7O2
• Molecular Weight: 1556.02 g/mol
• Exact Mass: 1555.45
• IUPAC Name: 20,30,40-tri(carbazol-9-yl)-23,33,37-tris(2,6-difluorophenyl)-27,43-dioxa-17,23,33,37-tetraza-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(cc2Oc2cc(-n5c6ccccc6c6ccccc65)cc(c21)N3c1c(F)cccc1F)N(c1c(F)cccc1F)c1cc(-n2c3ccccc3c3ccccc32)cc2c1B4c1cccc3c4ccccc4n-2c13
• InChI: InChI=1S/C102H54B3F6N7O2/c106-72-31-18-32-73(107)100(72)116-85-53-86-69(51-68(85)103-66-29-8-16-44-92(66)119-94-49-56(47-90(116)97(94)103)113-80-39-11-3-23-60(80)61-24-4-12-40-81(61)113)105-71-52-70-87(54-93(71)120-95-50-57(48-91(98(95)105)117(86)101-74(108)33-19-34-75(101)109)114-82-41-13-5-25-62(82)63-26-6-14-42-83(63)114)118(102-76(110)35-20-36-77(102)111)89-46-55(112-78-37-9-1-21-58(78)59-22-2-10-38-79(59)112)45-88-96(89)104(70)67-30-17-28-65-64-27-7-15-43-84(64)115(88)99(65)67/h1-54H
• InChIKey: PYNOSPMMHMNXRR-UHFFFAOYSA-N
• XLogP: 20.33
• TPSA: 47.90 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1556.02
LogP ≤ 5	20.33
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)-23,33,37-tris(2,6-difluorophenyl)-27,43-dioxa-17,23,33,37-tetraza-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)-23,33,37-tris(2,6-difluorophenyl)-27,43-dioxa-17,23,33,37-tetraza-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 162713414) is 20,30,40-tri(carbazol-9-yl)-23,33,37-tris(2,6-difluorophenyl)-27,43-dioxa-17,23,33,37-tetraza-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)-23,33,37-tris(2,6-difluorophenyl)-27,43-dioxa-17,23,33,37-tetraza-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)-23,33,37-tris(2,6-difluorophenyl)-27,43-dioxa-17,23,33,37-tetraza-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(cc2Oc2cc(-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)-23,33,37-tris(2,6-difluorophenyl)-27,43-dioxa-17,23,33,37-tetraza-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 PYNOSPMMHMNXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H54B3F6N7O2/c106-72-31-18-32-73(107)100(72)116-85-53-86-69(51-68(85)103-66-29-8-16-44-92(66)119-94-49-56(47-90(116)97(94)103)113-80-39-11-3-23-60(80)61-24-4-12-40-81(61)113)105-71-52-70-87(54-93(71)120-95-50-57(48-91(98(95)105)117(86)101-74(108)33-19-34-75(101)109)114-82-41-13-5-25-62(82)63-26-6-14-42-83(63)114)118(102-76(110)35-20-36-77(102)111)89-46-55(112-78-37-9-1-21-58(78)59-22-2-10-38-79(59)112)45-88-96(89)104(70)67-30-17-28-65-64-27-7-15-43-84(64)115(88)99(65)67/h1-54H.

What are the key properties of 20,30,40-tri(carbazol-9-yl)-23,33,37-tris(2,6-difluorophenyl)-27,43-dioxa-17,23,33,37-tetraza-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)-23,33,37-tris(2,6-difluorophenyl)-27,43-dioxa-17,23,33,37-tetraza-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 1556.02 g/mol, XLogP of 20.33, 6 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)-23,33,37-tris(2,6-difluorophenyl)-27,43-dioxa-17,23,33,37-tetraza-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 162713414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).