25,31,35-triphenyl-15,21,41-trioxa-7,49-dithia-25,31,35-triaza-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

C64H36B3N3O3S2 — CID 162714558

About 25,31,35-triphenyl-15,21,41-trioxa-7,49-dithia-25,31,35-triaza-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

25,31,35-triphenyl-15,21,41-trioxa-7,49-dithia-25,31,35-triaza-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 162714558) has the molecular formula C64H36B3N3O3S2 and a molecular weight of 991.58 g/mol. Its IUPAC name is 25,31,35-triphenyl-15,21,41-trioxa-7,49-dithia-25,31,35-triaza-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: 25,31,35-triphenyl-15,21,41-trioxa-7,49-dithia-25,31,35-triaza-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: 162714558
• Molecular Formula: C64H36B3N3O3S2
• Molecular Weight: 991.58 g/mol
• Exact Mass: 991.25
• IUPAC Name: 25,31,35-triphenyl-15,21,41-trioxa-7,49-dithia-25,31,35-triaza-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: c1ccc(N2c3cc4c(cc3B3c5sc6ccccc6c5Oc5cccc2c53)B2c3cc5c(cc3N(c3ccccc3)c3cccc(c32)N4c2ccccc2)Oc2cccc3c2B5c2sc4ccccc4c2O3)cc1
• InChI: InChI=1S/C64H36B3N3O3S2/c1-4-17-37(18-5-1)68-46-25-14-26-47-58(46)65(42-33-44-50(35-49(42)68)70(39-21-8-3-9-22-39)48-27-15-28-52-59(48)66(44)63-61(72-52)40-23-10-12-31-56(40)74-63)43-34-45-55(36-51(43)69(47)38-19-6-2-7-20-38)71-53-29-16-30-54-60(53)67(45)64-62(73-54)41-24-11-13-32-57(41)75-64/h1-36H
• InChIKey: WEKSUROODWDRMM-UHFFFAOYSA-N
• XLogP: 11.33
• TPSA: 37.41 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	991.58
LogP ≤ 5	11.33
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 25,31,35-triphenyl-15,21,41-trioxa-7,49-dithia-25,31,35-triaza-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 25,31,35-triphenyl-15,21,41-trioxa-7,49-dithia-25,31,35-triaza-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 162714558) is 25,31,35-triphenyl-15,21,41-trioxa-7,49-dithia-25,31,35-triaza-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 25,31,35-triphenyl-15,21,41-trioxa-7,49-dithia-25,31,35-triaza-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 25,31,35-triphenyl-15,21,41-trioxa-7,49-dithia-25,31,35-triaza-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 c1ccc(N2c3cc4c(cc3B3c5sc6ccccc6c5Oc5cccc2c53)B2c3cc5c(cc3N(c3ccccc3)c3cccc(c32)N4c2ccccc2)Oc2cccc3c2B5c2sc4ccccc4c2O3)cc1.

What is the InChIKey of 25,31,35-triphenyl-15,21,41-trioxa-7,49-dithia-25,31,35-triaza-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 WEKSUROODWDRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H36B3N3O3S2/c1-4-17-37(18-5-1)68-46-25-14-26-47-58(46)65(42-33-44-50(35-49(42)68)70(39-21-8-3-9-22-39)48-27-15-28-52-59(48)66(44)63-61(72-52)40-23-10-12-31-56(40)74-63)43-34-45-55(36-51(43)69(47)38-19-6-2-7-20-38)71-53-29-16-30-54-60(53)67(45)64-62(73-54)41-24-11-13-32-57(41)75-64/h1-36H.

What are the key properties of 25,31,35-triphenyl-15,21,41-trioxa-7,49-dithia-25,31,35-triaza-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?

25,31,35-triphenyl-15,21,41-trioxa-7,49-dithia-25,31,35-triaza-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 991.58 g/mol, XLogP of 11.33, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 25,31,35-triphenyl-15,21,41-trioxa-7,49-dithia-25,31,35-triaza-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 162714558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).