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

C106H50B3F12N7O2S2 — CID 162714430

About 28-carbazol-9-yl-18,38-bis(1,8-difluorocarbazol-9-yl)-21,25,31,35-tetrakis(2,6-difluorophenyl)-15,41-dioxa-7,49-dithia-21,25,31,35-tetraza-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-tetrakis(2,6-difluorophenyl)-15,41-dioxa-7,49-dithia-21,25,31,35-tetraza-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 162714430) has the molecular formula C106H50B3F12N7O2S2 and a molecular weight of 1778.16 g/mol. Its IUPAC name is 28-carbazol-9-yl-18,38-bis(1,8-difluorocarbazol-9-yl)-21,25,31,35-tetrakis(2,6-difluorophenyl)-15,41-dioxa-7,49-dithia-21,25,31,35-tetraza-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-tetrakis(2,6-difluorophenyl)-15,41-dioxa-7,49-dithia-21,25,31,35-tetraza-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: 162714430
• Molecular Formula: C106H50B3F12N7O2S2
• Molecular Weight: 1778.16 g/mol
• Exact Mass: 1777.36
• IUPAC Name: 28-carbazol-9-yl-18,38-bis(1,8-difluorocarbazol-9-yl)-21,25,31,35-tetrakis(2,6-difluorophenyl)-15,41-dioxa-7,49-dithia-21,25,31,35-tetraza-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)cc2c1B4c1sc3ccccc3c1O2
• InChI: InChI=1S/C106H50B3F12N7O2S2/c110-66-25-9-21-56-57-22-10-26-67(111)96(57)123(95(56)66)52-43-86-93-88(45-52)129-103-60-19-3-7-39-90(60)131-105(103)108(93)64-47-62-80(49-82(64)127(86)101-74(118)33-15-34-75(101)119)125(99-70(114)29-13-30-71(99)115)84-41-51(122-78-37-5-1-17-54(78)55-18-2-6-38-79(55)122)42-85-92(84)107(62)63-48-65-83(50-81(63)126(85)100-72(116)31-14-32-73(100)117)128(102-76(120)35-16-36-77(102)121)87-44-53(124-97-58(23-11-27-68(97)112)59-24-12-28-69(113)98(59)124)46-89-94(87)109(65)106-104(130-89)61-20-4-8-40-91(61)132-106/h1-50H
• InChIKey: ZWGQOSNUWLAFPW-UHFFFAOYSA-N
• XLogP: 23.97
• TPSA: 46.21 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1778.16
LogP ≤ 5	23.97
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-tetrakis(2,6-difluorophenyl)-15,41-dioxa-7,49-dithia-21,25,31,35-tetraza-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-tetrakis(2,6-difluorophenyl)-15,41-dioxa-7,49-dithia-21,25,31,35-tetraza-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 162714430) is 28-carbazol-9-yl-18,38-bis(1,8-difluorocarbazol-9-yl)-21,25,31,35-tetrakis(2,6-difluorophenyl)-15,41-dioxa-7,49-dithia-21,25,31,35-tetraza-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-tetrakis(2,6-difluorophenyl)-15,41-dioxa-7,49-dithia-21,25,31,35-tetraza-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-tetrakis(2,6-difluorophenyl)-15,41-dioxa-7,49-dithia-21,25,31,35-tetraza-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)cc2c1B4c1sc3ccccc3c1O2.

What is the InChIKey of 28-carbazol-9-yl-18,38-bis(1,8-difluorocarbazol-9-yl)-21,25,31,35-tetrakis(2,6-difluorophenyl)-15,41-dioxa-7,49-dithia-21,25,31,35-tetraza-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 ZWGQOSNUWLAFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H50B3F12N7O2S2/c110-66-25-9-21-56-57-22-10-26-67(111)96(57)123(95(56)66)52-43-86-93-88(45-52)129-103-60-19-3-7-39-90(60)131-105(103)108(93)64-47-62-80(49-82(64)127(86)101-74(118)33-15-34-75(101)119)125(99-70(114)29-13-30-71(99)115)84-41-51(122-78-37-5-1-17-54(78)55-18-2-6-38-79(55)122)42-85-92(84)107(62)63-48-65-83(50-81(63)126(85)100-72(116)31-14-32-73(100)117)128(102-76(120)35-16-36-77(102)121)87-44-53(124-97-58(23-11-27-68(97)112)59-24-12-28-69(113)98(59)124)46-89-94(87)109(65)106-104(130-89)61-20-4-8-40-91(61)132-106/h1-50H.

What are the key properties of 28-carbazol-9-yl-18,38-bis(1,8-difluorocarbazol-9-yl)-21,25,31,35-tetrakis(2,6-difluorophenyl)-15,41-dioxa-7,49-dithia-21,25,31,35-tetraza-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-tetrakis(2,6-difluorophenyl)-15,41-dioxa-7,49-dithia-21,25,31,35-tetraza-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 1778.16 g/mol, XLogP of 23.97, 7 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-tetrakis(2,6-difluorophenyl)-15,41-dioxa-7,49-dithia-21,25,31,35-tetraza-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 162714430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).