56,56-dimethyl-14-oxa-35-thia-8,29,50-triaza-21,42,63-triboranonadecacyclo[48.13.1.18,22.19,13.129,43.130,34.151,55.05,64.06,49.07,27.015,20.028,48.036,41.057,62.021,69.026,68.042,67.047,66.063,65]nonahexaconta-1(64),2,4,6(49),7(27),9(69),10,12,15,17,19,22(68),23,25,28(48),30(67),31,33,36,38,40,43(66),44,46,51,53,55(65),57,59,61-triacontaene

C63H36B3N3OS — CID 158044798

About 56,56-dimethyl-14-oxa-35-thia-8,29,50-triaza-21,42,63-triboranonadecacyclo[48.13.1.18,22.19,13.129,43.130,34.151,55.05,64.06,49.07,27.015,20.028,48.036,41.057,62.021,69.026,68.042,67.047,66.063,65]nonahexaconta-1(64),2,4,6(49),7(27),9(69),10,12,15,17,19,22(68),23,25,28(48),30(67),31,33,36,38,40,43(66),44,46,51,53,55(65),57,59,61-triacontaene

56,56-dimethyl-14-oxa-35-thia-8,29,50-triaza-21,42,63-triboranonadecacyclo[48.13.1.18,22.19,13.129,43.130,34.151,55.05,64.06,49.07,27.015,20.028,48.036,41.057,62.021,69.026,68.042,67.047,66.063,65]nonahexaconta-1(64),2,4,6(49),7(27),9(69),10,12,15,17,19,22(68),23,25,28(48),30(67),31,33,36,38,40,43(66),44,46,51,53,55(65),57,59,61-triacontaene (PubChem CID 158044798) has the molecular formula C63H36B3N3OS and a molecular weight of 915.50 g/mol. Its IUPAC name is 56,56-dimethyl-14-oxa-35-thia-8,29,50-triaza-21,42,63-triboranonadecacyclo[48.13.1.18,22.19,13.129,43.130,34.151,55.05,64.06,49.07,27.015,20.028,48.036,41.057,62.021,69.026,68.042,67.047,66.063,65]nonahexaconta-1(64),2,4,6(49),7(27),9(69),10,12,15,17,19,22(68),23,25,28(48),30(67),31,33,36,38,40,43(66),44,46,51,53,55(65),57,59,61-triacontaene.

Molecular Properties

• Compound Name: 56,56-dimethyl-14-oxa-35-thia-8,29,50-triaza-21,42,63-triboranonadecacyclo[48.13.1.18,22.19,13.129,43.130,34.151,55.05,64.06,49.07,27.015,20.028,48.036,41.057,62.021,69.026,68.042,67.047,66.063,65]nonahexaconta-1(64),2,4,6(49),7(27),9(69),10,12,15,17,19,22(68),23,25,28(48),30(67),31,33,36,38,40,43(66),44,46,51,53,55(65),57,59,61-triacontaene
• PubChem CID: 158044798
• Molecular Formula: C63H36B3N3OS
• Molecular Weight: 915.50 g/mol
• Exact Mass: 915.29
• IUPAC Name: 56,56-dimethyl-14-oxa-35-thia-8,29,50-triaza-21,42,63-triboranonadecacyclo[48.13.1.18,22.19,13.129,43.130,34.151,55.05,64.06,49.07,27.015,20.028,48.036,41.057,62.021,69.026,68.042,67.047,66.063,65]nonahexaconta-1(64),2,4,6(49),7(27),9(69),10,12,15,17,19,22(68),23,25,28(48),30(67),31,33,36,38,40,43(66),44,46,51,53,55(65),57,59,61-triacontaene
• SMILES: CC1(C)c2ccccc2B2c3c(cccc31)-n1c3c2cccc3c2c3c(c4cccc5c4n3-c3cccc4c3B5c3ccccc3O4)c3c(c4cccc5c4n3-c3cccc4c3B5c3ccccc3S4)c21
• InChI: InChI=1S/C63H36B3N3OS/c1-63(2)36-18-3-4-20-38(36)64-41-23-9-15-33-51-60(67(57(33)41)44-26-12-19-37(63)54(44)64)52-35-17-11-25-43-59(35)69(46-28-14-32-50-56(46)66(43)40-22-6-8-31-49(40)71-50)62(52)53-34-16-10-24-42-58(34)68(61(51)53)45-27-13-30-48-55(45)65(42)39-21-5-7-29-47(39)70-48/h3-32H,1-2H3
• InChIKey: HKUFYAQDNLOLNR-UHFFFAOYSA-N
• XLogP: 8.68
• TPSA: 24.02 Ų
• H-Bond Acceptors: 5
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.50
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 56,56-dimethyl-14-oxa-35-thia-8,29,50-triaza-21,42,63-triboranonadecacyclo[48.13.1.18,22.19,13.129,43.130,34.151,55.05,64.06,49.07,27.015,20.028,48.036,41.057,62.021,69.026,68.042,67.047,66.063,65]nonahexaconta-1(64),2,4,6(49),7(27),9(69),10,12,15,17,19,22(68),23,25,28(48),30(67),31,33,36,38,40,43(66),44,46,51,53,55(65),57,59,61-triacontaene?

The IUPAC name of 56,56-dimethyl-14-oxa-35-thia-8,29,50-triaza-21,42,63-triboranonadecacyclo[48.13.1.18,22.19,13.129,43.130,34.151,55.05,64.06,49.07,27.015,20.028,48.036,41.057,62.021,69.026,68.042,67.047,66.063,65]nonahexaconta-1(64),2,4,6(49),7(27),9(69),10,12,15,17,19,22(68),23,25,28(48),30(67),31,33,36,38,40,43(66),44,46,51,53,55(65),57,59,61-triacontaene (CID 158044798) is 56,56-dimethyl-14-oxa-35-thia-8,29,50-triaza-21,42,63-triboranonadecacyclo[48.13.1.18,22.19,13.129,43.130,34.151,55.05,64.06,49.07,27.015,20.028,48.036,41.057,62.021,69.026,68.042,67.047,66.063,65]nonahexaconta-1(64),2,4,6(49),7(27),9(69),10,12,15,17,19,22(68),23,25,28(48),30(67),31,33,36,38,40,43(66),44,46,51,53,55(65),57,59,61-triacontaene.

What is the SMILES notation for 56,56-dimethyl-14-oxa-35-thia-8,29,50-triaza-21,42,63-triboranonadecacyclo[48.13.1.18,22.19,13.129,43.130,34.151,55.05,64.06,49.07,27.015,20.028,48.036,41.057,62.021,69.026,68.042,67.047,66.063,65]nonahexaconta-1(64),2,4,6(49),7(27),9(69),10,12,15,17,19,22(68),23,25,28(48),30(67),31,33,36,38,40,43(66),44,46,51,53,55(65),57,59,61-triacontaene?

The canonical SMILES for 56,56-dimethyl-14-oxa-35-thia-8,29,50-triaza-21,42,63-triboranonadecacyclo[48.13.1.18,22.19,13.129,43.130,34.151,55.05,64.06,49.07,27.015,20.028,48.036,41.057,62.021,69.026,68.042,67.047,66.063,65]nonahexaconta-1(64),2,4,6(49),7(27),9(69),10,12,15,17,19,22(68),23,25,28(48),30(67),31,33,36,38,40,43(66),44,46,51,53,55(65),57,59,61-triacontaene is CC1(C)c2ccccc2B2c3c(cccc31)-n1c3c2cccc3c2c3c(c4cccc5c4n3-c3cccc4c3B5c3ccccc3O4)c3c(c4cccc5c4n3-c3cccc4c3B5c3ccccc3S4)c21.

What is the InChIKey of 56,56-dimethyl-14-oxa-35-thia-8,29,50-triaza-21,42,63-triboranonadecacyclo[48.13.1.18,22.19,13.129,43.130,34.151,55.05,64.06,49.07,27.015,20.028,48.036,41.057,62.021,69.026,68.042,67.047,66.063,65]nonahexaconta-1(64),2,4,6(49),7(27),9(69),10,12,15,17,19,22(68),23,25,28(48),30(67),31,33,36,38,40,43(66),44,46,51,53,55(65),57,59,61-triacontaene?

The InChIKey is HKUFYAQDNLOLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H36B3N3OS/c1-63(2)36-18-3-4-20-38(36)64-41-23-9-15-33-51-60(67(57(33)41)44-26-12-19-37(63)54(44)64)52-35-17-11-25-43-59(35)69(46-28-14-32-50-56(46)66(43)40-22-6-8-31-49(40)71-50)62(52)53-34-16-10-24-42-58(34)68(61(51)53)45-27-13-30-48-55(45)65(42)39-21-5-7-29-47(39)70-48/h3-32H,1-2H3.

What are the key properties of 56,56-dimethyl-14-oxa-35-thia-8,29,50-triaza-21,42,63-triboranonadecacyclo[48.13.1.18,22.19,13.129,43.130,34.151,55.05,64.06,49.07,27.015,20.028,48.036,41.057,62.021,69.026,68.042,67.047,66.063,65]nonahexaconta-1(64),2,4,6(49),7(27),9(69),10,12,15,17,19,22(68),23,25,28(48),30(67),31,33,36,38,40,43(66),44,46,51,53,55(65),57,59,61-triacontaene?

56,56-dimethyl-14-oxa-35-thia-8,29,50-triaza-21,42,63-triboranonadecacyclo[48.13.1.18,22.19,13.129,43.130,34.151,55.05,64.06,49.07,27.015,20.028,48.036,41.057,62.021,69.026,68.042,67.047,66.063,65]nonahexaconta-1(64),2,4,6(49),7(27),9(69),10,12,15,17,19,22(68),23,25,28(48),30(67),31,33,36,38,40,43(66),44,46,51,53,55(65),57,59,61-triacontaene has a molecular weight of 915.50 g/mol, XLogP of 8.68, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 56,56-dimethyl-14-oxa-35-thia-8,29,50-triaza-21,42,63-triboranonadecacyclo[48.13.1.18,22.19,13.129,43.130,34.151,55.05,64.06,49.07,27.015,20.028,48.036,41.057,62.021,69.026,68.042,67.047,66.063,65]nonahexaconta-1(64),2,4,6(49),7(27),9(69),10,12,15,17,19,22(68),23,25,28(48),30(67),31,33,36,38,40,43(66),44,46,51,53,55(65),57,59,61-triacontaene is sourced from PubChem (CID 158044798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).