28-carbazol-9-yl-18,38-bis(1,8-difluorocarbazol-9-yl)-21,25,31,35,41-pentakis(2,6-difluorophenyl)-15-oxa-7,49-dithia-21,25,31,35,41-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 162713799

About 28-carbazol-9-yl-18,38-bis(1,8-difluorocarbazol-9-yl)-21,25,31,35,41-pentakis(2,6-difluorophenyl)-15-oxa-7,49-dithia-21,25,31,35,41-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)-21,25,31,35,41-pentakis(2,6-difluorophenyl)-15-oxa-7,49-dithia-21,25,31,35,41-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 162713799) 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)-21,25,31,35,41-pentakis(2,6-difluorophenyl)-15-oxa-7,49-dithia-21,25,31,35,41-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)-21,25,31,35,41-pentakis(2,6-difluorophenyl)-15-oxa-7,49-dithia-21,25,31,35,41-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: 162713799
• 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)-21,25,31,35,41-pentakis(2,6-difluorophenyl)-15-oxa-7,49-dithia-21,25,31,35,41-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(cc2B2c4sc5ccccc5c4Oc4cc(-n5c6c(F)cccc6c6cccc(F)c65)cc1c42)B1c2cc4c(cc2N(c2c(F)cccc2F)c2cc(-n5c6ccccc6c6ccccc65)cc(c21)N3c1c(F)cccc1F)N(c1c(F)cccc1F)c1cc(-n2c3c(F)cccc3c3cccc(F)c32)cc2c1B4c1sc3ccccc3c1N2c1c(F)cccc1F
• InChI: InChI=1S/C112H53B3F14N8OS2/c116-69-26-9-22-59-60-23-10-27-70(117)101(60)131(100(59)69)55-46-91-98-92(47-55)137(109-81(128)38-17-39-82(109)129)104-63-20-3-7-42-95(63)139-111(104)114(98)67-50-65-85(52-87(67)135(91)107-77(124)34-15-35-78(107)125)133(105-73(120)30-13-31-74(105)121)89-44-54(130-83-40-5-1-18-57(83)58-19-2-6-41-84(58)130)45-90-97(89)113(65)66-51-68-88(53-86(66)134(90)106-75(122)32-14-33-76(106)123)136(108-79(126)36-16-37-80(108)127)93-48-56(132-102-61(24-11-28-71(102)118)62-25-12-29-72(119)103(62)132)49-94-99(93)115(68)112-110(138-94)64-21-4-8-43-96(64)140-112/h1-53H
• InChIKey: LROSEINGTIWNPS-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)-21,25,31,35,41-pentakis(2,6-difluorophenyl)-15-oxa-7,49-dithia-21,25,31,35,41-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)-21,25,31,35,41-pentakis(2,6-difluorophenyl)-15-oxa-7,49-dithia-21,25,31,35,41-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 162713799) is 28-carbazol-9-yl-18,38-bis(1,8-difluorocarbazol-9-yl)-21,25,31,35,41-pentakis(2,6-difluorophenyl)-15-oxa-7,49-dithia-21,25,31,35,41-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)-21,25,31,35,41-pentakis(2,6-difluorophenyl)-15-oxa-7,49-dithia-21,25,31,35,41-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)-21,25,31,35,41-pentakis(2,6-difluorophenyl)-15-oxa-7,49-dithia-21,25,31,35,41-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(cc2B2c4sc5ccccc5c4Oc4cc(-n5c6c(F)cccc6c6cccc(F)c65)cc1c42)B1c2cc4c(cc2N(c2c(F)cccc2F)c2cc(-n5c6ccccc6c6ccccc65)cc(c21)N3c1c(F)cccc1F)N(c1c(F)cccc1F)c1cc(-n2c3c(F)cccc3c3cccc(F)c32)cc2c1B4c1sc3ccccc3c1N2c1c(F)cccc1F.

What is the InChIKey of 28-carbazol-9-yl-18,38-bis(1,8-difluorocarbazol-9-yl)-21,25,31,35,41-pentakis(2,6-difluorophenyl)-15-oxa-7,49-dithia-21,25,31,35,41-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 LROSEINGTIWNPS-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)55-46-91-98-92(47-55)137(109-81(128)38-17-39-82(109)129)104-63-20-3-7-42-95(63)139-111(104)114(98)67-50-65-85(52-87(67)135(91)107-77(124)34-15-35-78(107)125)133(105-73(120)30-13-31-74(105)121)89-44-54(130-83-40-5-1-18-57(83)58-19-2-6-41-84(58)130)45-90-97(89)113(65)66-51-68-88(53-86(66)134(90)106-75(122)32-14-33-76(106)123)136(108-79(126)36-16-37-80(108)127)93-48-56(132-102-61(24-11-28-71(102)118)62-25-12-29-72(119)103(62)132)49-94-99(93)115(68)112-110(138-94)64-21-4-8-43-96(64)140-112/h1-53H.

What are the key properties of 28-carbazol-9-yl-18,38-bis(1,8-difluorocarbazol-9-yl)-21,25,31,35,41-pentakis(2,6-difluorophenyl)-15-oxa-7,49-dithia-21,25,31,35,41-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)-21,25,31,35,41-pentakis(2,6-difluorophenyl)-15-oxa-7,49-dithia-21,25,31,35,41-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)-21,25,31,35,41-pentakis(2,6-difluorophenyl)-15-oxa-7,49-dithia-21,25,31,35,41-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 162713799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).