9-[28-carbazol-9-yl-38-(1,8-difluorocarbazol-9-yl)-15,21,25,31,35,41-hexaoxa-7,49-dithia-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-tricosaen-18-yl]-1,8-difluorocarbazole

C82H38B3F4N3O6S2 — CID 162713598

About 9-[28-carbazol-9-yl-38-(1,8-difluorocarbazol-9-yl)-15,21,25,31,35,41-hexaoxa-7,49-dithia-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-tricosaen-18-yl]-1,8-difluorocarbazole

9-[28-carbazol-9-yl-38-(1,8-difluorocarbazol-9-yl)-15,21,25,31,35,41-hexaoxa-7,49-dithia-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-tricosaen-18-yl]-1,8-difluorocarbazole (PubChem CID 162713598) has the molecular formula C82H38B3F4N3O6S2 and a molecular weight of 1333.78 g/mol. Its IUPAC name is 9-[28-carbazol-9-yl-38-(1,8-difluorocarbazol-9-yl)-15,21,25,31,35,41-hexaoxa-7,49-dithia-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-tricosaen-18-yl]-1,8-difluorocarbazole.

Molecular Properties

• Compound Name: 9-[28-carbazol-9-yl-38-(1,8-difluorocarbazol-9-yl)-15,21,25,31,35,41-hexaoxa-7,49-dithia-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-tricosaen-18-yl]-1,8-difluorocarbazole
• PubChem CID: 162713598
• Molecular Formula: C82H38B3F4N3O6S2
• Molecular Weight: 1333.78 g/mol
• Exact Mass: 1333.24
• IUPAC Name: 9-[28-carbazol-9-yl-38-(1,8-difluorocarbazol-9-yl)-15,21,25,31,35,41-hexaoxa-7,49-dithia-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-tricosaen-18-yl]-1,8-difluorocarbazole
• SMILES: Fc1cccc2c3cccc(F)c3n(-c3cc4c5c(c3)Oc3c(sc6ccccc36)B5c3cc5c(cc3O4)Oc3cc(-n4c6ccccc6c6ccccc64)cc4c3B5c3cc5c(cc3O4)Oc3cc(-n4c6c(F)cccc6c6cccc(F)c64)cc4c3B5c3sc5ccccc5c3O4)c12
• InChI: InChI=1S/C82H38B3F4N3O6S2/c86-54-21-9-17-44-45-18-10-22-55(87)76(45)91(75(44)54)40-31-66-73-68(33-40)97-79-48-15-3-7-27-70(48)99-81(79)84(73)52-35-50-60(37-62(52)95-66)93-64-29-39(90-58-25-5-1-13-42(58)43-14-2-6-26-59(43)90)30-65-72(64)83(50)51-36-53-63(38-61(51)94-65)96-67-32-41(92-77-46(19-11-23-56(77)88)47-20-12-24-57(89)78(47)92)34-69-74(67)85(53)82-80(98-69)49-16-4-8-28-71(49)100-82/h1-38H
• InChIKey: ZCYAXUVOSZNMCQ-UHFFFAOYSA-N
• XLogP: 16.15
• TPSA: 70.17 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1333.78
LogP ≤ 5	16.15
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 9-[28-carbazol-9-yl-38-(1,8-difluorocarbazol-9-yl)-15,21,25,31,35,41-hexaoxa-7,49-dithia-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-tricosaen-18-yl]-1,8-difluorocarbazole?

The IUPAC name of 9-[28-carbazol-9-yl-38-(1,8-difluorocarbazol-9-yl)-15,21,25,31,35,41-hexaoxa-7,49-dithia-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-tricosaen-18-yl]-1,8-difluorocarbazole (CID 162713598) is 9-[28-carbazol-9-yl-38-(1,8-difluorocarbazol-9-yl)-15,21,25,31,35,41-hexaoxa-7,49-dithia-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-tricosaen-18-yl]-1,8-difluorocarbazole.

What is the SMILES notation for 9-[28-carbazol-9-yl-38-(1,8-difluorocarbazol-9-yl)-15,21,25,31,35,41-hexaoxa-7,49-dithia-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-tricosaen-18-yl]-1,8-difluorocarbazole?

The canonical SMILES for 9-[28-carbazol-9-yl-38-(1,8-difluorocarbazol-9-yl)-15,21,25,31,35,41-hexaoxa-7,49-dithia-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-tricosaen-18-yl]-1,8-difluorocarbazole is Fc1cccc2c3cccc(F)c3n(-c3cc4c5c(c3)Oc3c(sc6ccccc36)B5c3cc5c(cc3O4)Oc3cc(-n4c6ccccc6c6ccccc64)cc4c3B5c3cc5c(cc3O4)Oc3cc(-n4c6c(F)cccc6c6cccc(F)c64)cc4c3B5c3sc5ccccc5c3O4)c12.

What is the InChIKey of 9-[28-carbazol-9-yl-38-(1,8-difluorocarbazol-9-yl)-15,21,25,31,35,41-hexaoxa-7,49-dithia-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-tricosaen-18-yl]-1,8-difluorocarbazole?

The InChIKey is ZCYAXUVOSZNMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H38B3F4N3O6S2/c86-54-21-9-17-44-45-18-10-22-55(87)76(45)91(75(44)54)40-31-66-73-68(33-40)97-79-48-15-3-7-27-70(48)99-81(79)84(73)52-35-50-60(37-62(52)95-66)93-64-29-39(90-58-25-5-1-13-42(58)43-14-2-6-26-59(43)90)30-65-72(64)83(50)51-36-53-63(38-61(51)94-65)96-67-32-41(92-77-46(19-11-23-56(77)88)47-20-12-24-57(89)78(47)92)34-69-74(67)85(53)82-80(98-69)49-16-4-8-28-71(49)100-82/h1-38H.

What are the key properties of 9-[28-carbazol-9-yl-38-(1,8-difluorocarbazol-9-yl)-15,21,25,31,35,41-hexaoxa-7,49-dithia-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-tricosaen-18-yl]-1,8-difluorocarbazole?

9-[28-carbazol-9-yl-38-(1,8-difluorocarbazol-9-yl)-15,21,25,31,35,41-hexaoxa-7,49-dithia-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-tricosaen-18-yl]-1,8-difluorocarbazole has a molecular weight of 1333.78 g/mol, XLogP of 16.15, 3 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[28-carbazol-9-yl-38-(1,8-difluorocarbazol-9-yl)-15,21,25,31,35,41-hexaoxa-7,49-dithia-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-tricosaen-18-yl]-1,8-difluorocarbazole is sourced from PubChem (CID 162713598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).