11-ethyl-8,14-diphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16(21)-octaene

C34H29BN2S — CID 168754034

About 11-ethyl-8,14-diphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16(21)-octaene

11-ethyl-8,14-diphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16(21)-octaene (PubChem CID 168754034) has the molecular formula C34H29BN2S and a molecular weight of 508.50 g/mol. Its IUPAC name is 11-ethyl-8,14-diphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16(21)-octaene.

Molecular Properties

• Compound Name: 11-ethyl-8,14-diphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16(21)-octaene
• PubChem CID: 168754034
• Molecular Formula: C34H29BN2S
• Molecular Weight: 508.50 g/mol
• Exact Mass: 508.21
• IUPAC Name: 11-ethyl-8,14-diphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16(21)-octaene
• SMILES: CCc1cc2c3c(c1)N(c1ccccc1)c1c(sc4c1CCCC4)B3c1ccccc1N2c1ccccc1
• InChI: InChI=1S/C34H29BN2S/c1-2-23-21-29-32-30(22-23)37(25-15-7-4-8-16-25)33-26-17-9-12-20-31(26)38-34(33)35(32)27-18-10-11-19-28(27)36(29)24-13-5-3-6-14-24/h3-8,10-11,13-16,18-19,21-22H,2,9,12,17,20H2,1H3
• InChIKey: BKELJLKLMZFNPK-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.50
LogP ≤ 5	7.27
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 11-ethyl-8,14-diphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16(21)-octaene?

The IUPAC name of 11-ethyl-8,14-diphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16(21)-octaene (CID 168754034) is 11-ethyl-8,14-diphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16(21)-octaene.

What is the SMILES notation for 11-ethyl-8,14-diphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16(21)-octaene?

The canonical SMILES for 11-ethyl-8,14-diphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16(21)-octaene is CCc1cc2c3c(c1)N(c1ccccc1)c1c(sc4c1CCCC4)B3c1ccccc1N2c1ccccc1.

What is the InChIKey of 11-ethyl-8,14-diphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16(21)-octaene?

The InChIKey is BKELJLKLMZFNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29BN2S/c1-2-23-21-29-32-30(22-23)37(25-15-7-4-8-16-25)33-26-17-9-12-20-31(26)38-34(33)35(32)27-18-10-11-19-28(27)36(29)24-13-5-3-6-14-24/h3-8,10-11,13-16,18-19,21-22H,2,9,12,17,20H2,1H3.

What are the key properties of 11-ethyl-8,14-diphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16(21)-octaene?

11-ethyl-8,14-diphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16(21)-octaene has a molecular weight of 508.50 g/mol, XLogP of 7.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-ethyl-8,14-diphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16(21)-octaene is sourced from PubChem (CID 168754034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).