21,25,31,35,41-pentakis(2,6-difluorophenyl)-10,12,44,46-tetrafluoro-18,28,38-trimethyl-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

C79H38B3F14N5OS2 — CID 162713609

About 21,25,31,35,41-pentakis(2,6-difluorophenyl)-10,12,44,46-tetrafluoro-18,28,38-trimethyl-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

21,25,31,35,41-pentakis(2,6-difluorophenyl)-10,12,44,46-tetrafluoro-18,28,38-trimethyl-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 162713609) has the molecular formula C79H38B3F14N5OS2 and a molecular weight of 1435.75 g/mol. Its IUPAC name is 21,25,31,35,41-pentakis(2,6-difluorophenyl)-10,12,44,46-tetrafluoro-18,28,38-trimethyl-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: 21,25,31,35,41-pentakis(2,6-difluorophenyl)-10,12,44,46-tetrafluoro-18,28,38-trimethyl-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: 162713609
• Molecular Formula: C79H38B3F14N5OS2
• Molecular Weight: 1435.75 g/mol
• Exact Mass: 1435.26
• IUPAC Name: 21,25,31,35,41-pentakis(2,6-difluorophenyl)-10,12,44,46-tetrafluoro-18,28,38-trimethyl-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: Cc1cc2c3c(c1)N(c1c(F)cccc1F)c1cc4c(cc1B3c1sc3cc(F)cc(F)c3c1O2)B1c2cc3c(cc2N(c2c(F)cccc2F)c2cc(C)cc(c21)N4c1c(F)cccc1F)N(c1c(F)cccc1F)c1cc(C)cc2c1B3c1sc3cc(F)cc(F)c3c1N2c1c(F)cccc1F
• InChI: InChI=1S/C79H38B3F14N5OS2/c1-33-19-58-68-59(20-33)98(72-44(87)11-5-12-45(72)88)55-32-57-41(82-70-62(100(57)74-48(91)15-7-16-49(74)92)23-35(3)24-63(70)102-77-67-53(96)26-37(84)28-65(67)104-79(77)82)30-39(55)80(68)38-29-40-56(31-54(38)97(58)71-42(85)9-4-10-43(71)86)99(73-46(89)13-6-14-47(73)90)60-21-34(2)22-61-69(60)81(40)78-76(66-52(95)25-36(83)27-64(66)103-78)101(61)75-50(93)17-8-18-51(75)94/h4-32H,1-3H3
• InChIKey: NGMGVHUTDYNUJD-UHFFFAOYSA-N
• XLogP: 17.56
• TPSA: 25.43 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1435.75
LogP ≤ 5	17.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 21,25,31,35,41-pentakis(2,6-difluorophenyl)-10,12,44,46-tetrafluoro-18,28,38-trimethyl-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 21,25,31,35,41-pentakis(2,6-difluorophenyl)-10,12,44,46-tetrafluoro-18,28,38-trimethyl-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 162713609) is 21,25,31,35,41-pentakis(2,6-difluorophenyl)-10,12,44,46-tetrafluoro-18,28,38-trimethyl-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 21,25,31,35,41-pentakis(2,6-difluorophenyl)-10,12,44,46-tetrafluoro-18,28,38-trimethyl-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 21,25,31,35,41-pentakis(2,6-difluorophenyl)-10,12,44,46-tetrafluoro-18,28,38-trimethyl-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 Cc1cc2c3c(c1)N(c1c(F)cccc1F)c1cc4c(cc1B3c1sc3cc(F)cc(F)c3c1O2)B1c2cc3c(cc2N(c2c(F)cccc2F)c2cc(C)cc(c21)N4c1c(F)cccc1F)N(c1c(F)cccc1F)c1cc(C)cc2c1B3c1sc3cc(F)cc(F)c3c1N2c1c(F)cccc1F.

What is the InChIKey of 21,25,31,35,41-pentakis(2,6-difluorophenyl)-10,12,44,46-tetrafluoro-18,28,38-trimethyl-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 NGMGVHUTDYNUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H38B3F14N5OS2/c1-33-19-58-68-59(20-33)98(72-44(87)11-5-12-45(72)88)55-32-57-41(82-70-62(100(57)74-48(91)15-7-16-49(74)92)23-35(3)24-63(70)102-77-67-53(96)26-37(84)28-65(67)104-79(77)82)30-39(55)80(68)38-29-40-56(31-54(38)97(58)71-42(85)9-4-10-43(71)86)99(73-46(89)13-6-14-47(73)90)60-21-34(2)22-61-69(60)81(40)78-76(66-52(95)25-36(83)27-64(66)103-78)101(61)75-50(93)17-8-18-51(75)94/h4-32H,1-3H3.

What are the key properties of 21,25,31,35,41-pentakis(2,6-difluorophenyl)-10,12,44,46-tetrafluoro-18,28,38-trimethyl-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?

21,25,31,35,41-pentakis(2,6-difluorophenyl)-10,12,44,46-tetrafluoro-18,28,38-trimethyl-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 1435.75 g/mol, XLogP of 17.56, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 21,25,31,35,41-pentakis(2,6-difluorophenyl)-10,12,44,46-tetrafluoro-18,28,38-trimethyl-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 162713609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).