43-methyl-2-oxa-38-thia-20-aza-9,31-diboradodecacyclo[37.3.1.03,8.09,42.010,19.012,17.018,22.020,41.021,30.023,28.031,40.032,37]tritetraconta-1(43),3,5,7,10,12,14,16,18,21,23,25,27,29,32,34,36,39,41-nonadecaene

C39H21B2NOS — CID 170937921

About 43-methyl-2-oxa-38-thia-20-aza-9,31-diboradodecacyclo[37.3.1.03,8.09,42.010,19.012,17.018,22.020,41.021,30.023,28.031,40.032,37]tritetraconta-1(43),3,5,7,10,12,14,16,18,21,23,25,27,29,32,34,36,39,41-nonadecaene

43-methyl-2-oxa-38-thia-20-aza-9,31-diboradodecacyclo[37.3.1.03,8.09,42.010,19.012,17.018,22.020,41.021,30.023,28.031,40.032,37]tritetraconta-1(43),3,5,7,10,12,14,16,18,21,23,25,27,29,32,34,36,39,41-nonadecaene (PubChem CID 170937921) has the molecular formula C39H21B2NOS and a molecular weight of 573.29 g/mol. Its IUPAC name is 43-methyl-2-oxa-38-thia-20-aza-9,31-diboradodecacyclo[37.3.1.03,8.09,42.010,19.012,17.018,22.020,41.021,30.023,28.031,40.032,37]tritetraconta-1(43),3,5,7,10,12,14,16,18,21,23,25,27,29,32,34,36,39,41-nonadecaene.

Molecular Properties

• Compound Name: 43-methyl-2-oxa-38-thia-20-aza-9,31-diboradodecacyclo[37.3.1.03,8.09,42.010,19.012,17.018,22.020,41.021,30.023,28.031,40.032,37]tritetraconta-1(43),3,5,7,10,12,14,16,18,21,23,25,27,29,32,34,36,39,41-nonadecaene
• PubChem CID: 170937921
• Molecular Formula: C39H21B2NOS
• Molecular Weight: 573.29 g/mol
• Exact Mass: 573.15
• IUPAC Name: 43-methyl-2-oxa-38-thia-20-aza-9,31-diboradodecacyclo[37.3.1.03,8.09,42.010,19.012,17.018,22.020,41.021,30.023,28.031,40.032,37]tritetraconta-1(43),3,5,7,10,12,14,16,18,21,23,25,27,29,32,34,36,39,41-nonadecaene
• SMILES: Cc1c2c3c4c5c1Sc1ccccc1B5c1cc5ccccc5c5c6c7ccccc7cc(c6n-4c15)B3c1ccccc1O2
• InChI: InChI=1S/C39H21B2NOS/c1-20-38-33-37-34-39(20)44-30-17-9-7-15-26(30)41(34)28-19-22-11-3-5-13-24(22)32-31-23-12-4-2-10-21(23)18-27(35(31)42(37)36(28)32)40(33)25-14-6-8-16-29(25)43-38/h2-19H,1H3
• InChIKey: TZYQJWGUFQQCRB-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 14.16 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.29
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 43-methyl-2-oxa-38-thia-20-aza-9,31-diboradodecacyclo[37.3.1.03,8.09,42.010,19.012,17.018,22.020,41.021,30.023,28.031,40.032,37]tritetraconta-1(43),3,5,7,10,12,14,16,18,21,23,25,27,29,32,34,36,39,41-nonadecaene?

The IUPAC name of 43-methyl-2-oxa-38-thia-20-aza-9,31-diboradodecacyclo[37.3.1.03,8.09,42.010,19.012,17.018,22.020,41.021,30.023,28.031,40.032,37]tritetraconta-1(43),3,5,7,10,12,14,16,18,21,23,25,27,29,32,34,36,39,41-nonadecaene (CID 170937921) is 43-methyl-2-oxa-38-thia-20-aza-9,31-diboradodecacyclo[37.3.1.03,8.09,42.010,19.012,17.018,22.020,41.021,30.023,28.031,40.032,37]tritetraconta-1(43),3,5,7,10,12,14,16,18,21,23,25,27,29,32,34,36,39,41-nonadecaene.

What is the SMILES notation for 43-methyl-2-oxa-38-thia-20-aza-9,31-diboradodecacyclo[37.3.1.03,8.09,42.010,19.012,17.018,22.020,41.021,30.023,28.031,40.032,37]tritetraconta-1(43),3,5,7,10,12,14,16,18,21,23,25,27,29,32,34,36,39,41-nonadecaene?

The canonical SMILES for 43-methyl-2-oxa-38-thia-20-aza-9,31-diboradodecacyclo[37.3.1.03,8.09,42.010,19.012,17.018,22.020,41.021,30.023,28.031,40.032,37]tritetraconta-1(43),3,5,7,10,12,14,16,18,21,23,25,27,29,32,34,36,39,41-nonadecaene is Cc1c2c3c4c5c1Sc1ccccc1B5c1cc5ccccc5c5c6c7ccccc7cc(c6n-4c15)B3c1ccccc1O2.

What is the InChIKey of 43-methyl-2-oxa-38-thia-20-aza-9,31-diboradodecacyclo[37.3.1.03,8.09,42.010,19.012,17.018,22.020,41.021,30.023,28.031,40.032,37]tritetraconta-1(43),3,5,7,10,12,14,16,18,21,23,25,27,29,32,34,36,39,41-nonadecaene?

The InChIKey is TZYQJWGUFQQCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H21B2NOS/c1-20-38-33-37-34-39(20)44-30-17-9-7-15-26(30)41(34)28-19-22-11-3-5-13-24(22)32-31-23-12-4-2-10-21(23)18-27(35(31)42(37)36(28)32)40(33)25-14-6-8-16-29(25)43-38/h2-19H,1H3.

What are the key properties of 43-methyl-2-oxa-38-thia-20-aza-9,31-diboradodecacyclo[37.3.1.03,8.09,42.010,19.012,17.018,22.020,41.021,30.023,28.031,40.032,37]tritetraconta-1(43),3,5,7,10,12,14,16,18,21,23,25,27,29,32,34,36,39,41-nonadecaene?

43-methyl-2-oxa-38-thia-20-aza-9,31-diboradodecacyclo[37.3.1.03,8.09,42.010,19.012,17.018,22.020,41.021,30.023,28.031,40.032,37]tritetraconta-1(43),3,5,7,10,12,14,16,18,21,23,25,27,29,32,34,36,39,41-nonadecaene has a molecular weight of 573.29 g/mol, XLogP of 5.63, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 43-methyl-2-oxa-38-thia-20-aza-9,31-diboradodecacyclo[37.3.1.03,8.09,42.010,19.012,17.018,22.020,41.021,30.023,28.031,40.032,37]tritetraconta-1(43),3,5,7,10,12,14,16,18,21,23,25,27,29,32,34,36,39,41-nonadecaene is sourced from PubChem (CID 170937921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).