15,21,25,31,35,41-hexaoxa-7,49-dithia-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(55),27,29,32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene

C46H21B3O6S2 — CID 162714049

About 15,21,25,31,35,41-hexaoxa-7,49-dithia-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(55),27,29,32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene

15,21,25,31,35,41-hexaoxa-7,49-dithia-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(55),27,29,32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene (PubChem CID 162714049) has the molecular formula C46H21B3O6S2 and a molecular weight of 766.24 g/mol. Its IUPAC name is 15,21,25,31,35,41-hexaoxa-7,49-dithia-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(55),27,29,32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene.

Molecular Properties

• Compound Name: 15,21,25,31,35,41-hexaoxa-7,49-dithia-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(55),27,29,32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene
• PubChem CID: 162714049
• Molecular Formula: C46H21B3O6S2
• Molecular Weight: 766.24 g/mol
• Exact Mass: 766.11
• IUPAC Name: 15,21,25,31,35,41-hexaoxa-7,49-dithia-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(55),27,29,32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene
• SMILES: c1cc2c3c(c1)Oc1cc4c(cc1B3c1cc3c(cc1O2)Oc1cccc2c1B3c1sc3ccccc3c1O2)B1c2sc3ccccc3c2Oc2cccc(c21)O4
• InChI: InChI=1S/C46H21B3O6S2/c1-3-16-38-22(8-1)43-45(56-38)48-26-18-24-34(20-36(26)52-30-12-6-14-32(54-43)41(30)48)50-28-10-5-11-29-40(28)47(24)25-19-27-37(21-35(25)51-29)53-31-13-7-15-33-42(31)49(27)46-44(55-33)23-9-2-4-17-39(23)57-46/h1-21H
• InChIKey: WJLQBFBRIBOMMJ-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 55.38 Ų
• H-Bond Acceptors: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.24
LogP ≤ 5	6.30
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 15,21,25,31,35,41-hexaoxa-7,49-dithia-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(55),27,29,32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene?

The IUPAC name of 15,21,25,31,35,41-hexaoxa-7,49-dithia-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(55),27,29,32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene (CID 162714049) is 15,21,25,31,35,41-hexaoxa-7,49-dithia-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(55),27,29,32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene.

What is the SMILES notation for 15,21,25,31,35,41-hexaoxa-7,49-dithia-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(55),27,29,32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene?

The canonical SMILES for 15,21,25,31,35,41-hexaoxa-7,49-dithia-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(55),27,29,32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene is c1cc2c3c(c1)Oc1cc4c(cc1B3c1cc3c(cc1O2)Oc1cccc2c1B3c1sc3ccccc3c1O2)B1c2sc3ccccc3c2Oc2cccc(c21)O4.

What is the InChIKey of 15,21,25,31,35,41-hexaoxa-7,49-dithia-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(55),27,29,32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene?

The InChIKey is WJLQBFBRIBOMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H21B3O6S2/c1-3-16-38-22(8-1)43-45(56-38)48-26-18-24-34(20-36(26)52-30-12-6-14-32(54-43)41(30)48)50-28-10-5-11-29-40(28)47(24)25-19-27-37(21-35(25)51-29)53-31-13-7-15-33-42(31)49(27)46-44(55-33)23-9-2-4-17-39(23)57-46/h1-21H.

What are the key properties of 15,21,25,31,35,41-hexaoxa-7,49-dithia-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(55),27,29,32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene?

15,21,25,31,35,41-hexaoxa-7,49-dithia-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(55),27,29,32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene has a molecular weight of 766.24 g/mol, XLogP of 6.30, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 15,21,25,31,35,41-hexaoxa-7,49-dithia-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(55),27,29,32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene is sourced from PubChem (CID 162714049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).