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

C94H44B3F8N5O4S2 — CID 162713447

About 28-carbazol-9-yl-18,38-bis(1,8-difluorocarbazol-9-yl)-21,35-bis(2,6-difluorophenyl)-15,25,31,41-tetraoxa-7,49-dithia-21,35-diaza-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)-21,35-bis(2,6-difluorophenyl)-15,25,31,41-tetraoxa-7,49-dithia-21,35-diaza-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 162713447) has the molecular formula C94H44B3F8N5O4S2 and a molecular weight of 1555.97 g/mol. Its IUPAC name is 28-carbazol-9-yl-18,38-bis(1,8-difluorocarbazol-9-yl)-21,35-bis(2,6-difluorophenyl)-15,25,31,41-tetraoxa-7,49-dithia-21,35-diaza-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)-21,35-bis(2,6-difluorophenyl)-15,25,31,41-tetraoxa-7,49-dithia-21,35-diaza-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: 162713447
• Molecular Formula: C94H44B3F8N5O4S2
• Molecular Weight: 1555.97 g/mol
• Exact Mass: 1555.30
• IUPAC Name: 28-carbazol-9-yl-18,38-bis(1,8-difluorocarbazol-9-yl)-21,35-bis(2,6-difluorophenyl)-15,25,31,41-tetraoxa-7,49-dithia-21,35-diaza-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(cc2Oc2cc(-n5c6ccccc6c6ccccc65)cc(c21)O3)N(c1c(F)cccc1F)c1cc(-n2c3c(F)cccc3c3cccc(F)c32)cc2c1B4c1sc3ccccc3c1O2
• InChI: InChI=1S/C94H44B3F8N5O4S2/c98-60-23-9-19-50-51-20-10-24-61(99)86(51)107(85(50)60)45-35-72-82-76(37-45)113-91-54-17-3-7-33-80(54)115-93(91)96(82)56-41-58-74(43-70(56)109(72)89-64(102)27-13-28-65(89)103)111-78-39-47(106-68-31-5-1-15-48(68)49-16-2-6-32-69(49)106)40-79-84(78)95(58)59-42-57-71(44-75(59)112-79)110(90-66(104)29-14-30-67(90)105)73-36-46(108-87-52(21-11-25-62(87)100)53-22-12-26-63(101)88(53)108)38-77-83(73)97(57)94-92(114-77)55-18-4-8-34-81(55)116-94/h1-44H
• InChIKey: YRIHLLDCQGUADB-UHFFFAOYSA-N
• XLogP: 20.06
• TPSA: 58.19 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1555.97
LogP ≤ 5	20.06
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)-21,35-bis(2,6-difluorophenyl)-15,25,31,41-tetraoxa-7,49-dithia-21,35-diaza-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)-21,35-bis(2,6-difluorophenyl)-15,25,31,41-tetraoxa-7,49-dithia-21,35-diaza-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 162713447) is 28-carbazol-9-yl-18,38-bis(1,8-difluorocarbazol-9-yl)-21,35-bis(2,6-difluorophenyl)-15,25,31,41-tetraoxa-7,49-dithia-21,35-diaza-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)-21,35-bis(2,6-difluorophenyl)-15,25,31,41-tetraoxa-7,49-dithia-21,35-diaza-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)-21,35-bis(2,6-difluorophenyl)-15,25,31,41-tetraoxa-7,49-dithia-21,35-diaza-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(cc2Oc2cc(-n5c6ccccc6c6ccccc65)cc(c21)O3)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)-21,35-bis(2,6-difluorophenyl)-15,25,31,41-tetraoxa-7,49-dithia-21,35-diaza-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 YRIHLLDCQGUADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H44B3F8N5O4S2/c98-60-23-9-19-50-51-20-10-24-61(99)86(51)107(85(50)60)45-35-72-82-76(37-45)113-91-54-17-3-7-33-80(54)115-93(91)96(82)56-41-58-74(43-70(56)109(72)89-64(102)27-13-28-65(89)103)111-78-39-47(106-68-31-5-1-15-48(68)49-16-2-6-32-69(49)106)40-79-84(78)95(58)59-42-57-71(44-75(59)112-79)110(90-66(104)29-14-30-67(90)105)73-36-46(108-87-52(21-11-25-62(87)100)53-22-12-26-63(101)88(53)108)38-77-83(73)97(57)94-92(114-77)55-18-4-8-34-81(55)116-94/h1-44H.

What are the key properties of 28-carbazol-9-yl-18,38-bis(1,8-difluorocarbazol-9-yl)-21,35-bis(2,6-difluorophenyl)-15,25,31,41-tetraoxa-7,49-dithia-21,35-diaza-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)-21,35-bis(2,6-difluorophenyl)-15,25,31,41-tetraoxa-7,49-dithia-21,35-diaza-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 1555.97 g/mol, XLogP of 20.06, 5 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)-21,35-bis(2,6-difluorophenyl)-15,25,31,41-tetraoxa-7,49-dithia-21,35-diaza-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 162713447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).