8,14-diphenyl-22-thia-8,14,19-triaza-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),17,19-decaene

C31H20BN3S — CID 176651723

About 8,14-diphenyl-22-thia-8,14,19-triaza-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),17,19-decaene

8,14-diphenyl-22-thia-8,14,19-triaza-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),17,19-decaene (PubChem CID 176651723) has the molecular formula C31H20BN3S and a molecular weight of 477.40 g/mol. Its IUPAC name is 8,14-diphenyl-22-thia-8,14,19-triaza-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),17,19-decaene.

Molecular Properties

• Compound Name: 8,14-diphenyl-22-thia-8,14,19-triaza-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),17,19-decaene
• PubChem CID: 176651723
• Molecular Formula: C31H20BN3S
• Molecular Weight: 477.40 g/mol
• Exact Mass: 477.15
• IUPAC Name: 8,14-diphenyl-22-thia-8,14,19-triaza-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),17,19-decaene
• SMILES: c1ccc(N2c3ccccc3B3c4sc5cnccc5c4N(c4ccccc4)c4cccc2c43)cc1
• InChI: InChI=1S/C31H20BN3S/c1-3-10-21(11-4-1)34-25-15-8-7-14-24(25)32-29-26(34)16-9-17-27(29)35(22-12-5-2-6-13-22)30-23-18-19-33-20-28(23)36-31(30)32/h1-20H
• InChIKey: WZDOJILNRNPNPA-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 19.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.40
LogP ≤ 5	6.38
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 8,14-diphenyl-22-thia-8,14,19-triaza-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),17,19-decaene?

The IUPAC name of 8,14-diphenyl-22-thia-8,14,19-triaza-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),17,19-decaene (CID 176651723) is 8,14-diphenyl-22-thia-8,14,19-triaza-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),17,19-decaene.

What is the SMILES notation for 8,14-diphenyl-22-thia-8,14,19-triaza-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),17,19-decaene?

The canonical SMILES for 8,14-diphenyl-22-thia-8,14,19-triaza-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),17,19-decaene is c1ccc(N2c3ccccc3B3c4sc5cnccc5c4N(c4ccccc4)c4cccc2c43)cc1.

What is the InChIKey of 8,14-diphenyl-22-thia-8,14,19-triaza-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),17,19-decaene?

The InChIKey is WZDOJILNRNPNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20BN3S/c1-3-10-21(11-4-1)34-25-15-8-7-14-24(25)32-29-26(34)16-9-17-27(29)35(22-12-5-2-6-13-22)30-23-18-19-33-20-28(23)36-31(30)32/h1-20H.

What are the key properties of 8,14-diphenyl-22-thia-8,14,19-triaza-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),17,19-decaene?

8,14-diphenyl-22-thia-8,14,19-triaza-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),17,19-decaene has a molecular weight of 477.40 g/mol, XLogP of 6.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-diphenyl-22-thia-8,14,19-triaza-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),17,19-decaene is sourced from PubChem (CID 176651723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).