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

C73H35B3F12N4O2S2 — CID 162714103

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

21,25,31,35-tetrakis(2,6-difluorophenyl)-10,12,44,46-tetrafluoro-18,28,38-trimethyl-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 162714103) has the molecular formula C73H35B3F12N4O2S2 and a molecular weight of 1324.65 g/mol. Its IUPAC name is 21,25,31,35-tetrakis(2,6-difluorophenyl)-10,12,44,46-tetrafluoro-18,28,38-trimethyl-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: 21,25,31,35-tetrakis(2,6-difluorophenyl)-10,12,44,46-tetrafluoro-18,28,38-trimethyl-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: 162714103
• Molecular Formula: C73H35B3F12N4O2S2
• Molecular Weight: 1324.65 g/mol
• Exact Mass: 1324.23
• IUPAC Name: 21,25,31,35-tetrakis(2,6-difluorophenyl)-10,12,44,46-tetrafluoro-18,28,38-trimethyl-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: 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)c3c1O2
• InChI: InChI=1S/C73H35B3F12N4O2S2/c1-30-16-53-63-54(17-30)90(67-41(81)10-5-11-42(67)82)50-29-52-38(76-65-56(92(52)69-45(85)14-7-15-46(69)86)19-32(3)21-58(65)94-71-62-48(88)23-34(78)25-60(62)96-73(71)76)27-36(50)74(63)35-26-37-51(28-49(35)89(53)66-39(79)8-4-9-40(66)80)91(68-43(83)12-6-13-44(68)84)55-18-31(2)20-57-64(55)75(37)72-70(93-57)61-47(87)22-33(77)24-59(61)95-72/h4-29H,1-3H3
• InChIKey: KNGVPXUOKYHPCU-UHFFFAOYSA-N
• XLogP: 15.60
• TPSA: 31.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1324.65
LogP ≤ 5	15.60
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-tetrakis(2,6-difluorophenyl)-10,12,44,46-tetrafluoro-18,28,38-trimethyl-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 21,25,31,35-tetrakis(2,6-difluorophenyl)-10,12,44,46-tetrafluoro-18,28,38-trimethyl-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 162714103) is 21,25,31,35-tetrakis(2,6-difluorophenyl)-10,12,44,46-tetrafluoro-18,28,38-trimethyl-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 21,25,31,35-tetrakis(2,6-difluorophenyl)-10,12,44,46-tetrafluoro-18,28,38-trimethyl-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 21,25,31,35-tetrakis(2,6-difluorophenyl)-10,12,44,46-tetrafluoro-18,28,38-trimethyl-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 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)c3c1O2.

What is the InChIKey of 21,25,31,35-tetrakis(2,6-difluorophenyl)-10,12,44,46-tetrafluoro-18,28,38-trimethyl-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 KNGVPXUOKYHPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H35B3F12N4O2S2/c1-30-16-53-63-54(17-30)90(67-41(81)10-5-11-42(67)82)50-29-52-38(76-65-56(92(52)69-45(85)14-7-15-46(69)86)19-32(3)21-58(65)94-71-62-48(88)23-34(78)25-60(62)96-73(71)76)27-36(50)74(63)35-26-37-51(28-49(35)89(53)66-39(79)8-4-9-40(66)80)91(68-43(83)12-6-13-44(68)84)55-18-31(2)20-57-64(55)75(37)72-70(93-57)61-47(87)22-33(77)24-59(61)95-72/h4-29H,1-3H3.

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

21,25,31,35-tetrakis(2,6-difluorophenyl)-10,12,44,46-tetrafluoro-18,28,38-trimethyl-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 1324.65 g/mol, XLogP of 15.60, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 21,25,31,35-tetrakis(2,6-difluorophenyl)-10,12,44,46-tetrafluoro-18,28,38-trimethyl-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 162714103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).