4,20-ditert-butyl-8,14-di(triphenylen-2-yl)-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene

C64H49BN2S — CID 171751362

About 4,20-ditert-butyl-8,14-di(triphenylen-2-yl)-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene

4,20-ditert-butyl-8,14-di(triphenylen-2-yl)-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene (PubChem CID 171751362) has the molecular formula C64H49BN2S and a molecular weight of 888.99 g/mol. Its IUPAC name is 4,20-ditert-butyl-8,14-di(triphenylen-2-yl)-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene.

Molecular Properties

• Compound Name: 4,20-ditert-butyl-8,14-di(triphenylen-2-yl)-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene
• PubChem CID: 171751362
• Molecular Formula: C64H49BN2S
• Molecular Weight: 888.99 g/mol
• Exact Mass: 888.37
• IUPAC Name: 4,20-ditert-butyl-8,14-di(triphenylen-2-yl)-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene
• SMILES: CC(C)(C)c1ccc2c(c1)B1c3c(cccc3N(c3ccc4c5ccccc5c5ccccc5c4c3)c3sc4ccc(C(C)(C)C)cc4c31)N2c1ccc2c3ccccc3c3ccccc3c2c1
• InChI: InChI=1S/C64H49BN2S/c1-63(2,3)38-27-33-59-54(34-38)60-62(68-59)67(41-29-31-51-47-21-10-8-17-43(47)45-19-12-14-23-49(45)53(51)37-41)58-25-15-24-57-61(58)65(60)55-35-39(64(4,5)6)26-32-56(55)66(57)40-28-30-50-46-20-9-7-16-42(46)44-18-11-13-22-48(44)52(50)36-40/h7-37H,1-6H3
• InChIKey: LGXADMLHASVMOD-UHFFFAOYSA-N
• XLogP: 16.50
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.99
LogP ≤ 5	16.50
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 4,20-ditert-butyl-8,14-di(triphenylen-2-yl)-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene?

The IUPAC name of 4,20-ditert-butyl-8,14-di(triphenylen-2-yl)-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene (CID 171751362) is 4,20-ditert-butyl-8,14-di(triphenylen-2-yl)-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene.

What is the SMILES notation for 4,20-ditert-butyl-8,14-di(triphenylen-2-yl)-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene?

The canonical SMILES for 4,20-ditert-butyl-8,14-di(triphenylen-2-yl)-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene is CC(C)(C)c1ccc2c(c1)B1c3c(cccc3N(c3ccc4c5ccccc5c5ccccc5c4c3)c3sc4ccc(C(C)(C)C)cc4c31)N2c1ccc2c3ccccc3c3ccccc3c2c1.

What is the InChIKey of 4,20-ditert-butyl-8,14-di(triphenylen-2-yl)-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene?

The InChIKey is LGXADMLHASVMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H49BN2S/c1-63(2,3)38-27-33-59-54(34-38)60-62(68-59)67(41-29-31-51-47-21-10-8-17-43(47)45-19-12-14-23-49(45)53(51)37-41)58-25-15-24-57-61(58)65(60)55-35-39(64(4,5)6)26-32-56(55)66(57)40-28-30-50-46-20-9-7-16-42(46)44-18-11-13-22-48(44)52(50)36-40/h7-37H,1-6H3.

What are the key properties of 4,20-ditert-butyl-8,14-di(triphenylen-2-yl)-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene?

4,20-ditert-butyl-8,14-di(triphenylen-2-yl)-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene has a molecular weight of 888.99 g/mol, XLogP of 16.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,20-ditert-butyl-8,14-di(triphenylen-2-yl)-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene is sourced from PubChem (CID 171751362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).