22-phenyl-11-oxa-5-thia-3,22,28-triaza-1-boraundecacyclo[21.16.1.16,10.128,35.02,21.04,19.012,17.027,40.029,34.018,42.039,41]dotetraconta-2(21),3,6,8,10(42),12,14,16,19,23,25,27(40),29,31,33,35,37,39(41)-octadecaene

C42H24BN3OS — CID 163829248

About 22-phenyl-11-oxa-5-thia-3,22,28-triaza-1-boraundecacyclo[21.16.1.16,10.128,35.02,21.04,19.012,17.027,40.029,34.018,42.039,41]dotetraconta-2(21),3,6,8,10(42),12,14,16,19,23,25,27(40),29,31,33,35,37,39(41)-octadecaene

22-phenyl-11-oxa-5-thia-3,22,28-triaza-1-boraundecacyclo[21.16.1.16,10.128,35.02,21.04,19.012,17.027,40.029,34.018,42.039,41]dotetraconta-2(21),3,6,8,10(42),12,14,16,19,23,25,27(40),29,31,33,35,37,39(41)-octadecaene (PubChem CID 163829248) has the molecular formula C42H24BN3OS and a molecular weight of 629.55 g/mol. Its IUPAC name is 22-phenyl-11-oxa-5-thia-3,22,28-triaza-1-boraundecacyclo[21.16.1.16,10.128,35.02,21.04,19.012,17.027,40.029,34.018,42.039,41]dotetraconta-2(21),3,6,8,10(42),12,14,16,19,23,25,27(40),29,31,33,35,37,39(41)-octadecaene.

Molecular Properties

• Compound Name: 22-phenyl-11-oxa-5-thia-3,22,28-triaza-1-boraundecacyclo[21.16.1.16,10.128,35.02,21.04,19.012,17.027,40.029,34.018,42.039,41]dotetraconta-2(21),3,6,8,10(42),12,14,16,19,23,25,27(40),29,31,33,35,37,39(41)-octadecaene
• PubChem CID: 163829248
• Molecular Formula: C42H24BN3OS
• Molecular Weight: 629.55 g/mol
• Exact Mass: 629.17
• IUPAC Name: 22-phenyl-11-oxa-5-thia-3,22,28-triaza-1-boraundecacyclo[21.16.1.16,10.128,35.02,21.04,19.012,17.027,40.029,34.018,42.039,41]dotetraconta-2(21),3,6,8,10(42),12,14,16,19,23,25,27(40),29,31,33,35,37,39(41)-octadecaene
• SMILES: c1ccc(N2c3cc4c(nc3B3c5c2cccc5-n2c5ccccc5c5cccc3c52)Sc2cccc3c2C4c2ccccc2O3)cc1
• InChI: InChI=1S/C42H24BN3OS/c1-2-11-24(12-3-1)45-31-18-9-19-32-39(31)43(29-16-8-15-26-25-13-4-6-17-30(25)46(32)40(26)29)41-33(45)23-28-37-27-14-5-7-20-34(27)47-35-21-10-22-36(38(35)37)48-42(28)44-41/h1-23,37H
• InChIKey: LJVJMFFZZFHPEV-UHFFFAOYSA-N
• XLogP: 8.54
• TPSA: 30.29 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.55
LogP ≤ 5	8.54
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 22-phenyl-11-oxa-5-thia-3,22,28-triaza-1-boraundecacyclo[21.16.1.16,10.128,35.02,21.04,19.012,17.027,40.029,34.018,42.039,41]dotetraconta-2(21),3,6,8,10(42),12,14,16,19,23,25,27(40),29,31,33,35,37,39(41)-octadecaene?

The IUPAC name of 22-phenyl-11-oxa-5-thia-3,22,28-triaza-1-boraundecacyclo[21.16.1.16,10.128,35.02,21.04,19.012,17.027,40.029,34.018,42.039,41]dotetraconta-2(21),3,6,8,10(42),12,14,16,19,23,25,27(40),29,31,33,35,37,39(41)-octadecaene (CID 163829248) is 22-phenyl-11-oxa-5-thia-3,22,28-triaza-1-boraundecacyclo[21.16.1.16,10.128,35.02,21.04,19.012,17.027,40.029,34.018,42.039,41]dotetraconta-2(21),3,6,8,10(42),12,14,16,19,23,25,27(40),29,31,33,35,37,39(41)-octadecaene.

What is the SMILES notation for 22-phenyl-11-oxa-5-thia-3,22,28-triaza-1-boraundecacyclo[21.16.1.16,10.128,35.02,21.04,19.012,17.027,40.029,34.018,42.039,41]dotetraconta-2(21),3,6,8,10(42),12,14,16,19,23,25,27(40),29,31,33,35,37,39(41)-octadecaene?

The canonical SMILES for 22-phenyl-11-oxa-5-thia-3,22,28-triaza-1-boraundecacyclo[21.16.1.16,10.128,35.02,21.04,19.012,17.027,40.029,34.018,42.039,41]dotetraconta-2(21),3,6,8,10(42),12,14,16,19,23,25,27(40),29,31,33,35,37,39(41)-octadecaene is c1ccc(N2c3cc4c(nc3B3c5c2cccc5-n2c5ccccc5c5cccc3c52)Sc2cccc3c2C4c2ccccc2O3)cc1.

What is the InChIKey of 22-phenyl-11-oxa-5-thia-3,22,28-triaza-1-boraundecacyclo[21.16.1.16,10.128,35.02,21.04,19.012,17.027,40.029,34.018,42.039,41]dotetraconta-2(21),3,6,8,10(42),12,14,16,19,23,25,27(40),29,31,33,35,37,39(41)-octadecaene?

The InChIKey is LJVJMFFZZFHPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24BN3OS/c1-2-11-24(12-3-1)45-31-18-9-19-32-39(31)43(29-16-8-15-26-25-13-4-6-17-30(25)46(32)40(26)29)41-33(45)23-28-37-27-14-5-7-20-34(27)47-35-21-10-22-36(38(35)37)48-42(28)44-41/h1-23,37H.

What are the key properties of 22-phenyl-11-oxa-5-thia-3,22,28-triaza-1-boraundecacyclo[21.16.1.16,10.128,35.02,21.04,19.012,17.027,40.029,34.018,42.039,41]dotetraconta-2(21),3,6,8,10(42),12,14,16,19,23,25,27(40),29,31,33,35,37,39(41)-octadecaene?

22-phenyl-11-oxa-5-thia-3,22,28-triaza-1-boraundecacyclo[21.16.1.16,10.128,35.02,21.04,19.012,17.027,40.029,34.018,42.039,41]dotetraconta-2(21),3,6,8,10(42),12,14,16,19,23,25,27(40),29,31,33,35,37,39(41)-octadecaene has a molecular weight of 629.55 g/mol, XLogP of 8.54, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 22-phenyl-11-oxa-5-thia-3,22,28-triaza-1-boraundecacyclo[21.16.1.16,10.128,35.02,21.04,19.012,17.027,40.029,34.018,42.039,41]dotetraconta-2(21),3,6,8,10(42),12,14,16,19,23,25,27(40),29,31,33,35,37,39(41)-octadecaene is sourced from PubChem (CID 163829248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).