14-oxa-44-thia-1,7,27-triaza-20,34-diborapentadecacyclo[33.17.1.12,6.17,15.03,34.04,27.05,20.08,13.021,26.028,33.037,45.038,43.046,53.047,52.019,54]pentapentaconta-2(55),3,5,8,10,12,15,17,19(54),21,23,25,28,30,32,35,37(45),38,40,42,46(53),47,49,51-tetracosaene

C48H25B2N3OS — CID 176762215

About 14-oxa-44-thia-1,7,27-triaza-20,34-diborapentadecacyclo[33.17.1.12,6.17,15.03,34.04,27.05,20.08,13.021,26.028,33.037,45.038,43.046,53.047,52.019,54]pentapentaconta-2(55),3,5,8,10,12,15,17,19(54),21,23,25,28,30,32,35,37(45),38,40,42,46(53),47,49,51-tetracosaene

14-oxa-44-thia-1,7,27-triaza-20,34-diborapentadecacyclo[33.17.1.12,6.17,15.03,34.04,27.05,20.08,13.021,26.028,33.037,45.038,43.046,53.047,52.019,54]pentapentaconta-2(55),3,5,8,10,12,15,17,19(54),21,23,25,28,30,32,35,37(45),38,40,42,46(53),47,49,51-tetracosaene (PubChem CID 176762215) has the molecular formula C48H25B2N3OS and a molecular weight of 713.44 g/mol. Its IUPAC name is 14-oxa-44-thia-1,7,27-triaza-20,34-diborapentadecacyclo[33.17.1.12,6.17,15.03,34.04,27.05,20.08,13.021,26.028,33.037,45.038,43.046,53.047,52.019,54]pentapentaconta-2(55),3,5,8,10,12,15,17,19(54),21,23,25,28,30,32,35,37(45),38,40,42,46(53),47,49,51-tetracosaene.

Molecular Properties

• Compound Name: 14-oxa-44-thia-1,7,27-triaza-20,34-diborapentadecacyclo[33.17.1.12,6.17,15.03,34.04,27.05,20.08,13.021,26.028,33.037,45.038,43.046,53.047,52.019,54]pentapentaconta-2(55),3,5,8,10,12,15,17,19(54),21,23,25,28,30,32,35,37(45),38,40,42,46(53),47,49,51-tetracosaene
• PubChem CID: 176762215
• Molecular Formula: C48H25B2N3OS
• Molecular Weight: 713.44 g/mol
• Exact Mass: 713.19
• IUPAC Name: 14-oxa-44-thia-1,7,27-triaza-20,34-diborapentadecacyclo[33.17.1.12,6.17,15.03,34.04,27.05,20.08,13.021,26.028,33.037,45.038,43.046,53.047,52.019,54]pentapentaconta-2(55),3,5,8,10,12,15,17,19(54),21,23,25,28,30,32,35,37(45),38,40,42,46(53),47,49,51-tetracosaene
• SMILES: c1ccc2c(c1)Oc1cccc3c1N2c1cc2c4c5c1B3c1ccccc1N5c1ccccc1B4c1cc3c4ccccc4sc3c3c4ccccc4n-2c13
• InChI: InChI=1S/C48H25B2N3OS/c1-5-17-33-27(13-1)42-46-32(24-28-26-12-2-10-23-41(26)55-48(28)42)50-30-15-4-7-19-35(30)52-34-18-6-3-14-29(34)49-31-16-11-22-40-45(31)53(36-20-8-9-21-39(36)54-40)38-25-37(51(33)46)44(50)47(52)43(38)49/h1-25H
• InChIKey: UUUHBKLZDXJPRY-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 20.64 Ų
• H-Bond Acceptors: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.44
LogP ≤ 5	8.48
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 14-oxa-44-thia-1,7,27-triaza-20,34-diborapentadecacyclo[33.17.1.12,6.17,15.03,34.04,27.05,20.08,13.021,26.028,33.037,45.038,43.046,53.047,52.019,54]pentapentaconta-2(55),3,5,8,10,12,15,17,19(54),21,23,25,28,30,32,35,37(45),38,40,42,46(53),47,49,51-tetracosaene?

The IUPAC name of 14-oxa-44-thia-1,7,27-triaza-20,34-diborapentadecacyclo[33.17.1.12,6.17,15.03,34.04,27.05,20.08,13.021,26.028,33.037,45.038,43.046,53.047,52.019,54]pentapentaconta-2(55),3,5,8,10,12,15,17,19(54),21,23,25,28,30,32,35,37(45),38,40,42,46(53),47,49,51-tetracosaene (CID 176762215) is 14-oxa-44-thia-1,7,27-triaza-20,34-diborapentadecacyclo[33.17.1.12,6.17,15.03,34.04,27.05,20.08,13.021,26.028,33.037,45.038,43.046,53.047,52.019,54]pentapentaconta-2(55),3,5,8,10,12,15,17,19(54),21,23,25,28,30,32,35,37(45),38,40,42,46(53),47,49,51-tetracosaene.

What is the SMILES notation for 14-oxa-44-thia-1,7,27-triaza-20,34-diborapentadecacyclo[33.17.1.12,6.17,15.03,34.04,27.05,20.08,13.021,26.028,33.037,45.038,43.046,53.047,52.019,54]pentapentaconta-2(55),3,5,8,10,12,15,17,19(54),21,23,25,28,30,32,35,37(45),38,40,42,46(53),47,49,51-tetracosaene?

The canonical SMILES for 14-oxa-44-thia-1,7,27-triaza-20,34-diborapentadecacyclo[33.17.1.12,6.17,15.03,34.04,27.05,20.08,13.021,26.028,33.037,45.038,43.046,53.047,52.019,54]pentapentaconta-2(55),3,5,8,10,12,15,17,19(54),21,23,25,28,30,32,35,37(45),38,40,42,46(53),47,49,51-tetracosaene is c1ccc2c(c1)Oc1cccc3c1N2c1cc2c4c5c1B3c1ccccc1N5c1ccccc1B4c1cc3c4ccccc4sc3c3c4ccccc4n-2c13.

What is the InChIKey of 14-oxa-44-thia-1,7,27-triaza-20,34-diborapentadecacyclo[33.17.1.12,6.17,15.03,34.04,27.05,20.08,13.021,26.028,33.037,45.038,43.046,53.047,52.019,54]pentapentaconta-2(55),3,5,8,10,12,15,17,19(54),21,23,25,28,30,32,35,37(45),38,40,42,46(53),47,49,51-tetracosaene?

The InChIKey is UUUHBKLZDXJPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H25B2N3OS/c1-5-17-33-27(13-1)42-46-32(24-28-26-12-2-10-23-41(26)55-48(28)42)50-30-15-4-7-19-35(30)52-34-18-6-3-14-29(34)49-31-16-11-22-40-45(31)53(36-20-8-9-21-39(36)54-40)38-25-37(51(33)46)44(50)47(52)43(38)49/h1-25H.

What are the key properties of 14-oxa-44-thia-1,7,27-triaza-20,34-diborapentadecacyclo[33.17.1.12,6.17,15.03,34.04,27.05,20.08,13.021,26.028,33.037,45.038,43.046,53.047,52.019,54]pentapentaconta-2(55),3,5,8,10,12,15,17,19(54),21,23,25,28,30,32,35,37(45),38,40,42,46(53),47,49,51-tetracosaene?

14-oxa-44-thia-1,7,27-triaza-20,34-diborapentadecacyclo[33.17.1.12,6.17,15.03,34.04,27.05,20.08,13.021,26.028,33.037,45.038,43.046,53.047,52.019,54]pentapentaconta-2(55),3,5,8,10,12,15,17,19(54),21,23,25,28,30,32,35,37(45),38,40,42,46(53),47,49,51-tetracosaene has a molecular weight of 713.44 g/mol, XLogP of 8.48, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14-oxa-44-thia-1,7,27-triaza-20,34-diborapentadecacyclo[33.17.1.12,6.17,15.03,34.04,27.05,20.08,13.021,26.028,33.037,45.038,43.046,53.047,52.019,54]pentapentaconta-2(55),3,5,8,10,12,15,17,19(54),21,23,25,28,30,32,35,37(45),38,40,42,46(53),47,49,51-tetracosaene is sourced from PubChem (CID 176762215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).