28-carbazol-9-yl-18,38-bis(1,8-difluorocarbazol-9-yl)-15,21,31,35,41-pentakis(2,6-difluorophenyl)-25-oxa-7,49-dithia-15,21,31,35,41-pentaza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene

C112H53B3F14N8OS2 — CID 162714385

About 28-carbazol-9-yl-18,38-bis(1,8-difluorocarbazol-9-yl)-15,21,31,35,41-pentakis(2,6-difluorophenyl)-25-oxa-7,49-dithia-15,21,31,35,41-pentaza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene

28-carbazol-9-yl-18,38-bis(1,8-difluorocarbazol-9-yl)-15,21,31,35,41-pentakis(2,6-difluorophenyl)-25-oxa-7,49-dithia-15,21,31,35,41-pentaza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene (PubChem CID 162714385) has the molecular formula C112H53B3F14N8OS2 and a molecular weight of 1889.25 g/mol. Its IUPAC name is 28-carbazol-9-yl-18,38-bis(1,8-difluorocarbazol-9-yl)-15,21,31,35,41-pentakis(2,6-difluorophenyl)-25-oxa-7,49-dithia-15,21,31,35,41-pentaza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene.

Molecular Properties

• Compound Name: 28-carbazol-9-yl-18,38-bis(1,8-difluorocarbazol-9-yl)-15,21,31,35,41-pentakis(2,6-difluorophenyl)-25-oxa-7,49-dithia-15,21,31,35,41-pentaza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene
• PubChem CID: 162714385
• Molecular Formula: C112H53B3F14N8OS2
• Molecular Weight: 1889.25 g/mol
• Exact Mass: 1888.38
• IUPAC Name: 28-carbazol-9-yl-18,38-bis(1,8-difluorocarbazol-9-yl)-15,21,31,35,41-pentakis(2,6-difluorophenyl)-25-oxa-7,49-dithia-15,21,31,35,41-pentaza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene
• SMILES: Fc1cccc(F)c1N1c2cc3c(cc2B2c4cc5c(cc4Oc4cc(-n6c7ccccc7c7ccccc76)cc1c42)N(c1c(F)cccc1F)c1cc(-n2c4c(F)cccc4c4cccc(F)c42)cc2c1B5c1sc4ccccc4c1N2c1c(F)cccc1F)B1c2sc4ccccc4c2N(c2c(F)cccc2F)c2cc(-n4c5c(F)cccc5c5cccc(F)c54)cc(c21)N3c1c(F)cccc1F
• InChI: InChI=1S/C112H53B3F14N8OS2/c116-69-26-9-22-59-60-23-10-27-70(117)101(60)131(100(59)69)54-44-88-97-90(46-54)136(109-79(126)36-16-37-80(109)127)104-63-20-3-7-42-95(63)139-111(104)114(97)66-50-65-85(52-86(66)133(88)106-73(120)30-13-31-74(106)121)134(107-75(122)32-14-33-76(107)123)92-48-56(130-83-40-5-1-18-57(83)58-19-2-6-41-84(58)130)49-94-99(92)113(65)68-51-67-87(53-93(68)138-94)135(108-77(124)34-15-35-78(108)125)89-45-55(132-102-61(24-11-28-71(102)118)62-25-12-29-72(119)103(62)132)47-91-98(89)115(67)112-105(64-21-4-8-43-96(64)140-112)137(91)110-81(128)38-17-39-82(110)129/h1-53H
• InChIKey: NCJZIIPTZKZZSC-UHFFFAOYSA-N
• XLogP: 25.92
• TPSA: 40.22 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1889.25
LogP ≤ 5	25.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 28-carbazol-9-yl-18,38-bis(1,8-difluorocarbazol-9-yl)-15,21,31,35,41-pentakis(2,6-difluorophenyl)-25-oxa-7,49-dithia-15,21,31,35,41-pentaza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene?

The IUPAC name of 28-carbazol-9-yl-18,38-bis(1,8-difluorocarbazol-9-yl)-15,21,31,35,41-pentakis(2,6-difluorophenyl)-25-oxa-7,49-dithia-15,21,31,35,41-pentaza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene (CID 162714385) is 28-carbazol-9-yl-18,38-bis(1,8-difluorocarbazol-9-yl)-15,21,31,35,41-pentakis(2,6-difluorophenyl)-25-oxa-7,49-dithia-15,21,31,35,41-pentaza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene.

What is the SMILES notation for 28-carbazol-9-yl-18,38-bis(1,8-difluorocarbazol-9-yl)-15,21,31,35,41-pentakis(2,6-difluorophenyl)-25-oxa-7,49-dithia-15,21,31,35,41-pentaza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene?

The canonical SMILES for 28-carbazol-9-yl-18,38-bis(1,8-difluorocarbazol-9-yl)-15,21,31,35,41-pentakis(2,6-difluorophenyl)-25-oxa-7,49-dithia-15,21,31,35,41-pentaza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene is Fc1cccc(F)c1N1c2cc3c(cc2B2c4cc5c(cc4Oc4cc(-n6c7ccccc7c7ccccc76)cc1c42)N(c1c(F)cccc1F)c1cc(-n2c4c(F)cccc4c4cccc(F)c42)cc2c1B5c1sc4ccccc4c1N2c1c(F)cccc1F)B1c2sc4ccccc4c2N(c2c(F)cccc2F)c2cc(-n4c5c(F)cccc5c5cccc(F)c54)cc(c21)N3c1c(F)cccc1F.

What is the InChIKey of 28-carbazol-9-yl-18,38-bis(1,8-difluorocarbazol-9-yl)-15,21,31,35,41-pentakis(2,6-difluorophenyl)-25-oxa-7,49-dithia-15,21,31,35,41-pentaza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene?

The InChIKey is NCJZIIPTZKZZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H53B3F14N8OS2/c116-69-26-9-22-59-60-23-10-27-70(117)101(60)131(100(59)69)54-44-88-97-90(46-54)136(109-79(126)36-16-37-80(109)127)104-63-20-3-7-42-95(63)139-111(104)114(97)66-50-65-85(52-86(66)133(88)106-73(120)30-13-31-74(106)121)134(107-75(122)32-14-33-76(107)123)92-48-56(130-83-40-5-1-18-57(83)58-19-2-6-41-84(58)130)49-94-99(92)113(65)68-51-67-87(53-93(68)138-94)135(108-77(124)34-15-35-78(108)125)89-45-55(132-102-61(24-11-28-71(102)118)62-25-12-29-72(119)103(62)132)47-91-98(89)115(67)112-105(64-21-4-8-43-96(64)140-112)137(91)110-81(128)38-17-39-82(110)129/h1-53H.

What are the key properties of 28-carbazol-9-yl-18,38-bis(1,8-difluorocarbazol-9-yl)-15,21,31,35,41-pentakis(2,6-difluorophenyl)-25-oxa-7,49-dithia-15,21,31,35,41-pentaza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene?

28-carbazol-9-yl-18,38-bis(1,8-difluorocarbazol-9-yl)-15,21,31,35,41-pentakis(2,6-difluorophenyl)-25-oxa-7,49-dithia-15,21,31,35,41-pentaza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene has a molecular weight of 1889.25 g/mol, XLogP of 25.92, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 28-carbazol-9-yl-18,38-bis(1,8-difluorocarbazol-9-yl)-15,21,31,35,41-pentakis(2,6-difluorophenyl)-25-oxa-7,49-dithia-15,21,31,35,41-pentaza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene is sourced from PubChem (CID 162714385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).