18-dibenzothiophen-3-yl-2-phenyl-6-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.07,12.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,7,9,11,13,16,18,20,22,24,27,29,31,33-pentadecaene

C48H27BN2S2 — CID 174114265

About 18-dibenzothiophen-3-yl-2-phenyl-6-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.07,12.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,7,9,11,13,16,18,20,22,24,27,29,31,33-pentadecaene

18-dibenzothiophen-3-yl-2-phenyl-6-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.07,12.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,7,9,11,13,16,18,20,22,24,27,29,31,33-pentadecaene (PubChem CID 174114265) has the molecular formula C48H27BN2S2 and a molecular weight of 706.70 g/mol. Its IUPAC name is 18-dibenzothiophen-3-yl-2-phenyl-6-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.07,12.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,7,9,11,13,16,18,20,22,24,27,29,31,33-pentadecaene.

Molecular Properties

• Compound Name: 18-dibenzothiophen-3-yl-2-phenyl-6-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.07,12.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,7,9,11,13,16,18,20,22,24,27,29,31,33-pentadecaene
• PubChem CID: 174114265
• Molecular Formula: C48H27BN2S2
• Molecular Weight: 706.70 g/mol
• Exact Mass: 706.17
• IUPAC Name: 18-dibenzothiophen-3-yl-2-phenyl-6-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.07,12.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,7,9,11,13,16,18,20,22,24,27,29,31,33-pentadecaene
• SMILES: c1ccc(N2B3c4ccccc4-n4c5ccccc5c5c(-c6ccc7c(c6)sc6ccccc67)cc(c3c54)-c3cc4c(cc32)sc2ccccc24)cc1
• InChI: InChI=1S/C48H27BN2S2/c1-2-12-29(13-3-1)51-41-27-45-36(31-15-6-11-21-43(31)53-45)26-35(41)37-25-34(28-22-23-32-30-14-5-10-20-42(30)52-44(32)24-28)46-33-16-4-8-18-39(33)50-40-19-9-7-17-38(40)49(51)47(37)48(46)50/h1-27H
• InChIKey: XDSOKEDLXRSBGU-UHFFFAOYSA-N
• XLogP: 12.42
• TPSA: 8.17 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.70
LogP ≤ 5	12.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-dibenzothiophen-3-yl-2-phenyl-6-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.07,12.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,7,9,11,13,16,18,20,22,24,27,29,31,33-pentadecaene?

The IUPAC name of 18-dibenzothiophen-3-yl-2-phenyl-6-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.07,12.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,7,9,11,13,16,18,20,22,24,27,29,31,33-pentadecaene (CID 174114265) is 18-dibenzothiophen-3-yl-2-phenyl-6-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.07,12.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,7,9,11,13,16,18,20,22,24,27,29,31,33-pentadecaene.

What is the SMILES notation for 18-dibenzothiophen-3-yl-2-phenyl-6-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.07,12.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,7,9,11,13,16,18,20,22,24,27,29,31,33-pentadecaene?

The canonical SMILES for 18-dibenzothiophen-3-yl-2-phenyl-6-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.07,12.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,7,9,11,13,16,18,20,22,24,27,29,31,33-pentadecaene is c1ccc(N2B3c4ccccc4-n4c5ccccc5c5c(-c6ccc7c(c6)sc6ccccc67)cc(c3c54)-c3cc4c(cc32)sc2ccccc24)cc1.

What is the InChIKey of 18-dibenzothiophen-3-yl-2-phenyl-6-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.07,12.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,7,9,11,13,16,18,20,22,24,27,29,31,33-pentadecaene?

The InChIKey is XDSOKEDLXRSBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27BN2S2/c1-2-12-29(13-3-1)51-41-27-45-36(31-15-6-11-21-43(31)53-45)26-35(41)37-25-34(28-22-23-32-30-14-5-10-20-42(30)52-44(32)24-28)46-33-16-4-8-18-39(33)50-40-19-9-7-17-38(40)49(51)47(37)48(46)50/h1-27H.

What are the key properties of 18-dibenzothiophen-3-yl-2-phenyl-6-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.07,12.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,7,9,11,13,16,18,20,22,24,27,29,31,33-pentadecaene?

18-dibenzothiophen-3-yl-2-phenyl-6-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.07,12.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,7,9,11,13,16,18,20,22,24,27,29,31,33-pentadecaene has a molecular weight of 706.70 g/mol, XLogP of 12.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18-dibenzothiophen-3-yl-2-phenyl-6-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.07,12.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,7,9,11,13,16,18,20,22,24,27,29,31,33-pentadecaene is sourced from PubChem (CID 174114265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).