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

C100H47B3F10N6O3S2 — CID 162713571

About 28-carbazol-9-yl-18,38-bis(1,8-difluorocarbazol-9-yl)-21,31,35-tris(2,6-difluorophenyl)-15,25,41-trioxa-7,49-dithia-21,31,35-triaza-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)-21,31,35-tris(2,6-difluorophenyl)-15,25,41-trioxa-7,49-dithia-21,31,35-triaza-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 162713571) has the molecular formula C100H47B3F10N6O3S2 and a molecular weight of 1667.06 g/mol. Its IUPAC name is 28-carbazol-9-yl-18,38-bis(1,8-difluorocarbazol-9-yl)-21,31,35-tris(2,6-difluorophenyl)-15,25,41-trioxa-7,49-dithia-21,31,35-triaza-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)-21,31,35-tris(2,6-difluorophenyl)-15,25,41-trioxa-7,49-dithia-21,31,35-triaza-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: 162713571
• Molecular Formula: C100H47B3F10N6O3S2
• Molecular Weight: 1667.06 g/mol
• Exact Mass: 1666.33
• IUPAC Name: 28-carbazol-9-yl-18,38-bis(1,8-difluorocarbazol-9-yl)-21,31,35-tris(2,6-difluorophenyl)-15,25,41-trioxa-7,49-dithia-21,31,35-triaza-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)cc2c1B5c1sc4ccccc4c1O2)B1c2sc4ccccc4c2Oc2cc(-n4c5c(F)cccc5c5cccc(F)c54)cc(c21)N3c1c(F)cccc1F
• InChI: InChI=1S/C100H47B3F10N6O3S2/c104-63-24-9-20-53-54-21-10-25-64(105)91(54)115(90(53)63)49-39-79-88-83(42-49)121-97-57-18-3-7-36-85(57)123-99(97)102(88)60-44-59-75(46-76(60)118(79)95-69(110)30-14-31-70(95)111)117(94-67(108)28-13-29-68(94)109)78-38-48(114-73-34-5-1-16-51(73)52-17-2-6-35-74(52)114)41-82-87(78)101(59)62-45-61-77(47-81(62)120-82)119(96-71(112)32-15-33-72(96)113)80-40-50(116-92-55(22-11-26-65(92)106)56-23-12-27-66(107)93(56)116)43-84-89(80)103(61)100-98(122-84)58-19-4-8-37-86(58)124-100/h1-47H
• InChIKey: MQCBSPOBNIGNKJ-UHFFFAOYSA-N
• XLogP: 22.01
• TPSA: 52.20 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1667.06
LogP ≤ 5	22.01
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)-21,31,35-tris(2,6-difluorophenyl)-15,25,41-trioxa-7,49-dithia-21,31,35-triaza-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)-21,31,35-tris(2,6-difluorophenyl)-15,25,41-trioxa-7,49-dithia-21,31,35-triaza-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 162713571) is 28-carbazol-9-yl-18,38-bis(1,8-difluorocarbazol-9-yl)-21,31,35-tris(2,6-difluorophenyl)-15,25,41-trioxa-7,49-dithia-21,31,35-triaza-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)-21,31,35-tris(2,6-difluorophenyl)-15,25,41-trioxa-7,49-dithia-21,31,35-triaza-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)-21,31,35-tris(2,6-difluorophenyl)-15,25,41-trioxa-7,49-dithia-21,31,35-triaza-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)cc2c1B5c1sc4ccccc4c1O2)B1c2sc4ccccc4c2Oc2cc(-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)-21,31,35-tris(2,6-difluorophenyl)-15,25,41-trioxa-7,49-dithia-21,31,35-triaza-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 MQCBSPOBNIGNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H47B3F10N6O3S2/c104-63-24-9-20-53-54-21-10-25-64(105)91(54)115(90(53)63)49-39-79-88-83(42-49)121-97-57-18-3-7-36-85(57)123-99(97)102(88)60-44-59-75(46-76(60)118(79)95-69(110)30-14-31-70(95)111)117(94-67(108)28-13-29-68(94)109)78-38-48(114-73-34-5-1-16-51(73)52-17-2-6-35-74(52)114)41-82-87(78)101(59)62-45-61-77(47-81(62)120-82)119(96-71(112)32-15-33-72(96)113)80-40-50(116-92-55(22-11-26-65(92)106)56-23-12-27-66(107)93(56)116)43-84-89(80)103(61)100-98(122-84)58-19-4-8-37-86(58)124-100/h1-47H.

What are the key properties of 28-carbazol-9-yl-18,38-bis(1,8-difluorocarbazol-9-yl)-21,31,35-tris(2,6-difluorophenyl)-15,25,41-trioxa-7,49-dithia-21,31,35-triaza-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)-21,31,35-tris(2,6-difluorophenyl)-15,25,41-trioxa-7,49-dithia-21,31,35-triaza-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 1667.06 g/mol, XLogP of 22.01, 6 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)-21,31,35-tris(2,6-difluorophenyl)-15,25,41-trioxa-7,49-dithia-21,31,35-triaza-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 162713571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).