2,13,33,44-tetraoxa-23-aza-9,37-diboratetradecacyclo[43.3.1.03,8.09,48.010,22.012,20.014,19.021,25.023,47.024,36.026,34.027,32.037,46.038,43]nonatetraconta-1(49),3,5,7,10,12(20),14,16,18,21,24,26(34),27,29,31,35,38,40,42,45,47-henicosaene

C42H19B2NO4 — CID 168813459

About 2,13,33,44-tetraoxa-23-aza-9,37-diboratetradecacyclo[43.3.1.03,8.09,48.010,22.012,20.014,19.021,25.023,47.024,36.026,34.027,32.037,46.038,43]nonatetraconta-1(49),3,5,7,10,12(20),14,16,18,21,24,26(34),27,29,31,35,38,40,42,45,47-henicosaene

2,13,33,44-tetraoxa-23-aza-9,37-diboratetradecacyclo[43.3.1.03,8.09,48.010,22.012,20.014,19.021,25.023,47.024,36.026,34.027,32.037,46.038,43]nonatetraconta-1(49),3,5,7,10,12(20),14,16,18,21,24,26(34),27,29,31,35,38,40,42,45,47-henicosaene (PubChem CID 168813459) has the molecular formula C42H19B2NO4 and a molecular weight of 623.24 g/mol. Its IUPAC name is 2,13,33,44-tetraoxa-23-aza-9,37-diboratetradecacyclo[43.3.1.03,8.09,48.010,22.012,20.014,19.021,25.023,47.024,36.026,34.027,32.037,46.038,43]nonatetraconta-1(49),3,5,7,10,12(20),14,16,18,21,24,26(34),27,29,31,35,38,40,42,45,47-henicosaene.

Molecular Properties

• Compound Name: 2,13,33,44-tetraoxa-23-aza-9,37-diboratetradecacyclo[43.3.1.03,8.09,48.010,22.012,20.014,19.021,25.023,47.024,36.026,34.027,32.037,46.038,43]nonatetraconta-1(49),3,5,7,10,12(20),14,16,18,21,24,26(34),27,29,31,35,38,40,42,45,47-henicosaene
• PubChem CID: 168813459
• Molecular Formula: C42H19B2NO4
• Molecular Weight: 623.24 g/mol
• Exact Mass: 623.15
• IUPAC Name: 2,13,33,44-tetraoxa-23-aza-9,37-diboratetradecacyclo[43.3.1.03,8.09,48.010,22.012,20.014,19.021,25.023,47.024,36.026,34.027,32.037,46.038,43]nonatetraconta-1(49),3,5,7,10,12(20),14,16,18,21,24,26(34),27,29,31,35,38,40,42,45,47-henicosaene
• SMILES: c1ccc2c(c1)Oc1cc3c4c5c1B2c1cc2oc6ccccc6c2c2c6c7c(cc(c6n-5c12)B4c1ccccc1O3)oc1ccccc17
• InChI: InChI=1S/C42H19B2NO4/c1-5-13-26-20(9-1)34-30(46-26)17-24-40-36(34)37-35-21-10-2-6-14-27(21)47-31(35)18-25-41(37)45(40)42-38-32(48-28-15-7-3-11-22(28)43(24)38)19-33-39(42)44(25)23-12-4-8-16-29(23)49-33/h1-19H
• InChIKey: XWVQGTURQKBCJO-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 49.67 Ų
• H-Bond Acceptors: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.24
LogP ≤ 5	6.45
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 2,13,33,44-tetraoxa-23-aza-9,37-diboratetradecacyclo[43.3.1.03,8.09,48.010,22.012,20.014,19.021,25.023,47.024,36.026,34.027,32.037,46.038,43]nonatetraconta-1(49),3,5,7,10,12(20),14,16,18,21,24,26(34),27,29,31,35,38,40,42,45,47-henicosaene?

The IUPAC name of 2,13,33,44-tetraoxa-23-aza-9,37-diboratetradecacyclo[43.3.1.03,8.09,48.010,22.012,20.014,19.021,25.023,47.024,36.026,34.027,32.037,46.038,43]nonatetraconta-1(49),3,5,7,10,12(20),14,16,18,21,24,26(34),27,29,31,35,38,40,42,45,47-henicosaene (CID 168813459) is 2,13,33,44-tetraoxa-23-aza-9,37-diboratetradecacyclo[43.3.1.03,8.09,48.010,22.012,20.014,19.021,25.023,47.024,36.026,34.027,32.037,46.038,43]nonatetraconta-1(49),3,5,7,10,12(20),14,16,18,21,24,26(34),27,29,31,35,38,40,42,45,47-henicosaene.

What is the SMILES notation for 2,13,33,44-tetraoxa-23-aza-9,37-diboratetradecacyclo[43.3.1.03,8.09,48.010,22.012,20.014,19.021,25.023,47.024,36.026,34.027,32.037,46.038,43]nonatetraconta-1(49),3,5,7,10,12(20),14,16,18,21,24,26(34),27,29,31,35,38,40,42,45,47-henicosaene?

The canonical SMILES for 2,13,33,44-tetraoxa-23-aza-9,37-diboratetradecacyclo[43.3.1.03,8.09,48.010,22.012,20.014,19.021,25.023,47.024,36.026,34.027,32.037,46.038,43]nonatetraconta-1(49),3,5,7,10,12(20),14,16,18,21,24,26(34),27,29,31,35,38,40,42,45,47-henicosaene is c1ccc2c(c1)Oc1cc3c4c5c1B2c1cc2oc6ccccc6c2c2c6c7c(cc(c6n-5c12)B4c1ccccc1O3)oc1ccccc17.

What is the InChIKey of 2,13,33,44-tetraoxa-23-aza-9,37-diboratetradecacyclo[43.3.1.03,8.09,48.010,22.012,20.014,19.021,25.023,47.024,36.026,34.027,32.037,46.038,43]nonatetraconta-1(49),3,5,7,10,12(20),14,16,18,21,24,26(34),27,29,31,35,38,40,42,45,47-henicosaene?

The InChIKey is XWVQGTURQKBCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H19B2NO4/c1-5-13-26-20(9-1)34-30(46-26)17-24-40-36(34)37-35-21-10-2-6-14-27(21)47-31(35)18-25-41(37)45(40)42-38-32(48-28-15-7-3-11-22(28)43(24)38)19-33-39(42)44(25)23-12-4-8-16-29(23)49-33/h1-19H.

What are the key properties of 2,13,33,44-tetraoxa-23-aza-9,37-diboratetradecacyclo[43.3.1.03,8.09,48.010,22.012,20.014,19.021,25.023,47.024,36.026,34.027,32.037,46.038,43]nonatetraconta-1(49),3,5,7,10,12(20),14,16,18,21,24,26(34),27,29,31,35,38,40,42,45,47-henicosaene?

2,13,33,44-tetraoxa-23-aza-9,37-diboratetradecacyclo[43.3.1.03,8.09,48.010,22.012,20.014,19.021,25.023,47.024,36.026,34.027,32.037,46.038,43]nonatetraconta-1(49),3,5,7,10,12(20),14,16,18,21,24,26(34),27,29,31,35,38,40,42,45,47-henicosaene has a molecular weight of 623.24 g/mol, XLogP of 6.45, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,13,33,44-tetraoxa-23-aza-9,37-diboratetradecacyclo[43.3.1.03,8.09,48.010,22.012,20.014,19.021,25.023,47.024,36.026,34.027,32.037,46.038,43]nonatetraconta-1(49),3,5,7,10,12(20),14,16,18,21,24,26(34),27,29,31,35,38,40,42,45,47-henicosaene is sourced from PubChem (CID 168813459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).