11,45-ditert-butyl-18-N,18-N,28-N,28-N,38-N,38-N,15,21,35,41-decakis(2,6-difluorophenyl)-25,31-dioxa-7,49-dithia-15,21,35,41-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(13),9,11,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43(48),44,46,53-tricosaene-18,28,38-triamine

C114H64B3F20N7O2S2 — CID 162713728

About 11,45-ditert-butyl-18-N,18-N,28-N,28-N,38-N,38-N,15,21,35,41-decakis(2,6-difluorophenyl)-25,31-dioxa-7,49-dithia-15,21,35,41-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(13),9,11,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43(48),44,46,53-tricosaene-18,28,38-triamine

11,45-ditert-butyl-18-N,18-N,28-N,28-N,38-N,38-N,15,21,35,41-decakis(2,6-difluorophenyl)-25,31-dioxa-7,49-dithia-15,21,35,41-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(13),9,11,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43(48),44,46,53-tricosaene-18,28,38-triamine (PubChem CID 162713728) has the molecular formula C114H64B3F20N7O2S2 and a molecular weight of 2040.34 g/mol. Its IUPAC name is 11,45-ditert-butyl-18-N,18-N,28-N,28-N,38-N,38-N,15,21,35,41-decakis(2,6-difluorophenyl)-25,31-dioxa-7,49-dithia-15,21,35,41-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(13),9,11,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43(48),44,46,53-tricosaene-18,28,38-triamine.

Molecular Properties

• Compound Name: 11,45-ditert-butyl-18-N,18-N,28-N,28-N,38-N,38-N,15,21,35,41-decakis(2,6-difluorophenyl)-25,31-dioxa-7,49-dithia-15,21,35,41-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(13),9,11,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43(48),44,46,53-tricosaene-18,28,38-triamine
• PubChem CID: 162713728
• Molecular Formula: C114H64B3F20N7O2S2
• Molecular Weight: 2040.34 g/mol
• Exact Mass: 2039.45
• IUPAC Name: 11,45-ditert-butyl-18-N,18-N,28-N,28-N,38-N,38-N,15,21,35,41-decakis(2,6-difluorophenyl)-25,31-dioxa-7,49-dithia-15,21,35,41-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(13),9,11,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43(48),44,46,53-tricosaene-18,28,38-triamine
• SMILES: CC(C)(C)c1ccc2sc3c(c2c1)N(c1c(F)cccc1F)c1cc(N(c2c(F)cccc2F)c2c(F)cccc2F)cc2c1B3c1cc3c(cc1N2c1c(F)cccc1F)Oc1cc(N(c2c(F)cccc2F)c2c(F)cccc2F)cc2c1B3c1cc3c(cc1O2)N(c1c(F)cccc1F)c1cc(N(c2c(F)cccc2F)c2c(F)cccc2F)cc2c1B3c1sc3ccc(C(C)(C)C)cc3c1N2c1c(F)cccc1F
• InChI: InChI=1S/C114H64B3F20N7O2S2/c1-113(2,3)53-37-39-94-58(41-53)99-111(147-94)116-60-49-62-90(51-84(60)141(107-76(130)29-13-30-77(107)131)86-43-55(45-88(96(86)116)143(99)109-80(134)33-15-34-81(109)135)138(101-64(118)17-7-18-65(101)119)102-66(120)19-8-20-67(102)121)145-92-47-57(140(105-72(126)25-11-26-73(105)127)106-74(128)27-12-28-75(106)129)48-93-98(92)115(62)63-50-61-85(52-91(63)146-93)142(108-78(132)31-14-32-79(108)133)87-44-56(139(103-68(122)21-9-22-69(103)123)104-70(124)23-10-24-71(104)125)46-89-97(87)117(61)112-100(144(89)110-82(136)35-16-36-83(110)137)59-42-54(114(4,5)6)38-40-95(59)148-112/h7-52H,1-6H3
• InChIKey: VLALMKDXUKXXST-UHFFFAOYSA-N
• XLogP: 28.80
• TPSA: 41.14 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2040.34
LogP ≤ 5	28.80
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 11,45-ditert-butyl-18-N,18-N,28-N,28-N,38-N,38-N,15,21,35,41-decakis(2,6-difluorophenyl)-25,31-dioxa-7,49-dithia-15,21,35,41-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(13),9,11,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43(48),44,46,53-tricosaene-18,28,38-triamine?

The IUPAC name of 11,45-ditert-butyl-18-N,18-N,28-N,28-N,38-N,38-N,15,21,35,41-decakis(2,6-difluorophenyl)-25,31-dioxa-7,49-dithia-15,21,35,41-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(13),9,11,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43(48),44,46,53-tricosaene-18,28,38-triamine (CID 162713728) is 11,45-ditert-butyl-18-N,18-N,28-N,28-N,38-N,38-N,15,21,35,41-decakis(2,6-difluorophenyl)-25,31-dioxa-7,49-dithia-15,21,35,41-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(13),9,11,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43(48),44,46,53-tricosaene-18,28,38-triamine.

What is the SMILES notation for 11,45-ditert-butyl-18-N,18-N,28-N,28-N,38-N,38-N,15,21,35,41-decakis(2,6-difluorophenyl)-25,31-dioxa-7,49-dithia-15,21,35,41-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(13),9,11,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43(48),44,46,53-tricosaene-18,28,38-triamine?

The canonical SMILES for 11,45-ditert-butyl-18-N,18-N,28-N,28-N,38-N,38-N,15,21,35,41-decakis(2,6-difluorophenyl)-25,31-dioxa-7,49-dithia-15,21,35,41-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(13),9,11,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43(48),44,46,53-tricosaene-18,28,38-triamine is CC(C)(C)c1ccc2sc3c(c2c1)N(c1c(F)cccc1F)c1cc(N(c2c(F)cccc2F)c2c(F)cccc2F)cc2c1B3c1cc3c(cc1N2c1c(F)cccc1F)Oc1cc(N(c2c(F)cccc2F)c2c(F)cccc2F)cc2c1B3c1cc3c(cc1O2)N(c1c(F)cccc1F)c1cc(N(c2c(F)cccc2F)c2c(F)cccc2F)cc2c1B3c1sc3ccc(C(C)(C)C)cc3c1N2c1c(F)cccc1F.

What is the InChIKey of 11,45-ditert-butyl-18-N,18-N,28-N,28-N,38-N,38-N,15,21,35,41-decakis(2,6-difluorophenyl)-25,31-dioxa-7,49-dithia-15,21,35,41-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(13),9,11,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43(48),44,46,53-tricosaene-18,28,38-triamine?

The InChIKey is VLALMKDXUKXXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H64B3F20N7O2S2/c1-113(2,3)53-37-39-94-58(41-53)99-111(147-94)116-60-49-62-90(51-84(60)141(107-76(130)29-13-30-77(107)131)86-43-55(45-88(96(86)116)143(99)109-80(134)33-15-34-81(109)135)138(101-64(118)17-7-18-65(101)119)102-66(120)19-8-20-67(102)121)145-92-47-57(140(105-72(126)25-11-26-73(105)127)106-74(128)27-12-28-75(106)129)48-93-98(92)115(62)63-50-61-85(52-91(63)146-93)142(108-78(132)31-14-32-79(108)133)87-44-56(139(103-68(122)21-9-22-69(103)123)104-70(124)23-10-24-71(104)125)46-89-97(87)117(61)112-100(144(89)110-82(136)35-16-36-83(110)137)59-42-54(114(4,5)6)38-40-95(59)148-112/h7-52H,1-6H3.

What are the key properties of 11,45-ditert-butyl-18-N,18-N,28-N,28-N,38-N,38-N,15,21,35,41-decakis(2,6-difluorophenyl)-25,31-dioxa-7,49-dithia-15,21,35,41-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(13),9,11,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43(48),44,46,53-tricosaene-18,28,38-triamine?

11,45-ditert-butyl-18-N,18-N,28-N,28-N,38-N,38-N,15,21,35,41-decakis(2,6-difluorophenyl)-25,31-dioxa-7,49-dithia-15,21,35,41-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(13),9,11,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43(48),44,46,53-tricosaene-18,28,38-triamine has a molecular weight of 2040.34 g/mol, XLogP of 28.80, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 11,45-ditert-butyl-18-N,18-N,28-N,28-N,38-N,38-N,15,21,35,41-decakis(2,6-difluorophenyl)-25,31-dioxa-7,49-dithia-15,21,35,41-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(13),9,11,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43(48),44,46,53-tricosaene-18,28,38-triamine is sourced from PubChem (CID 162713728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).