4,18-diethyl-8,14-di(triphenylen-1-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene

C60H41BN2S — CID 171751303

About 4,18-diethyl-8,14-di(triphenylen-1-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene

4,18-diethyl-8,14-di(triphenylen-1-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene (PubChem CID 171751303) has the molecular formula C60H41BN2S and a molecular weight of 832.88 g/mol. Its IUPAC name is 4,18-diethyl-8,14-di(triphenylen-1-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene.

Molecular Properties

• Compound Name: 4,18-diethyl-8,14-di(triphenylen-1-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene
• PubChem CID: 171751303
• Molecular Formula: C60H41BN2S
• Molecular Weight: 832.88 g/mol
• Exact Mass: 832.31
• IUPAC Name: 4,18-diethyl-8,14-di(triphenylen-1-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene
• SMILES: CCc1ccc2c(c1)B1c3sc4ccc(CC)cc4c3N(c3cccc4c5ccccc5c5ccccc5c34)c3cccc(c31)N2c1cccc2c3ccccc3c3ccccc3c12
• InChI: InChI=1S/C60H41BN2S/c1-3-36-31-33-55-48(34-36)59-60(64-55)61-49-35-37(4-2)30-32-50(49)62(51-26-13-24-46-42-18-7-5-16-38(42)40-20-9-11-22-44(40)56(46)51)53-28-15-29-54(58(53)61)63(59)52-27-14-25-47-43-19-8-6-17-39(43)41-21-10-12-23-45(41)57(47)52/h5-35H,3-4H2,1-2H3
• InChIKey: LJXYSUOUUOXVJE-UHFFFAOYSA-N
• XLogP: 15.03
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.88
LogP ≤ 5	15.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,18-diethyl-8,14-di(triphenylen-1-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene?

The IUPAC name of 4,18-diethyl-8,14-di(triphenylen-1-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene (CID 171751303) is 4,18-diethyl-8,14-di(triphenylen-1-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene.

What is the SMILES notation for 4,18-diethyl-8,14-di(triphenylen-1-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene?

The canonical SMILES for 4,18-diethyl-8,14-di(triphenylen-1-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene is CCc1ccc2c(c1)B1c3sc4ccc(CC)cc4c3N(c3cccc4c5ccccc5c5ccccc5c34)c3cccc(c31)N2c1cccc2c3ccccc3c3ccccc3c12.

What is the InChIKey of 4,18-diethyl-8,14-di(triphenylen-1-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene?

The InChIKey is LJXYSUOUUOXVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H41BN2S/c1-3-36-31-33-55-48(34-36)59-60(64-55)61-49-35-37(4-2)30-32-50(49)62(51-26-13-24-46-42-18-7-5-16-38(42)40-20-9-11-22-44(40)56(46)51)53-28-15-29-54(58(53)61)63(59)52-27-14-25-47-43-19-8-6-17-39(43)41-21-10-12-23-45(41)57(47)52/h5-35H,3-4H2,1-2H3.

What are the key properties of 4,18-diethyl-8,14-di(triphenylen-1-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene?

4,18-diethyl-8,14-di(triphenylen-1-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene has a molecular weight of 832.88 g/mol, XLogP of 15.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-diethyl-8,14-di(triphenylen-1-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene is sourced from PubChem (CID 171751303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).