18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-4-phenyl-14-(4-propan-2-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene

C67H57BN2S — CID 176593015

About 18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-4-phenyl-14-(4-propan-2-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene

18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-4-phenyl-14-(4-propan-2-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene (PubChem CID 176593015) has the molecular formula C67H57BN2S and a molecular weight of 933.09 g/mol. Its IUPAC name is 18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-4-phenyl-14-(4-propan-2-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene.

Molecular Properties

• Compound Name: 18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-4-phenyl-14-(4-propan-2-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene
• PubChem CID: 176593015
• Molecular Formula: C67H57BN2S
• Molecular Weight: 933.09 g/mol
• Exact Mass: 932.43
• IUPAC Name: 18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-4-phenyl-14-(4-propan-2-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene
• SMILES: CC(C)c1ccc(N2c3cccc4c3B(c3cc(-c5ccccc5)ccc3N4c3ccc(C(C)(C)C)cc3-c3ccc4c5ccccc5c5ccccc5c4c3)c3sc4ccc(C(C)(C)C)cc4c32)cc1
• InChI: InChI=1S/C67H57BN2S/c1-41(2)42-25-31-48(32-26-42)69-60-23-16-24-61-63(60)68(65-64(69)56-40-47(67(6,7)8)30-36-62(56)71-65)57-38-44(43-17-10-9-11-18-43)28-34-59(57)70(61)58-35-29-46(66(3,4)5)39-54(58)45-27-33-53-51-21-13-12-19-49(51)50-20-14-15-22-52(50)55(53)37-45/h9-41H,1-8H3
• InChIKey: ZXMKLCMWGWPTGC-UHFFFAOYSA-N
• XLogP: 17.50
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	933.09
LogP ≤ 5	17.50
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 18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-4-phenyl-14-(4-propan-2-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene?

The IUPAC name of 18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-4-phenyl-14-(4-propan-2-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene (CID 176593015) is 18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-4-phenyl-14-(4-propan-2-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene.

What is the SMILES notation for 18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-4-phenyl-14-(4-propan-2-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene?

The canonical SMILES for 18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-4-phenyl-14-(4-propan-2-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene is CC(C)c1ccc(N2c3cccc4c3B(c3cc(-c5ccccc5)ccc3N4c3ccc(C(C)(C)C)cc3-c3ccc4c5ccccc5c5ccccc5c4c3)c3sc4ccc(C(C)(C)C)cc4c32)cc1.

What is the InChIKey of 18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-4-phenyl-14-(4-propan-2-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene?

The InChIKey is ZXMKLCMWGWPTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H57BN2S/c1-41(2)42-25-31-48(32-26-42)69-60-23-16-24-61-63(60)68(65-64(69)56-40-47(67(6,7)8)30-36-62(56)71-65)57-38-44(43-17-10-9-11-18-43)28-34-59(57)70(61)58-35-29-46(66(3,4)5)39-54(58)45-27-33-53-51-21-13-12-19-49(51)50-20-14-15-22-52(50)55(53)37-45/h9-41H,1-8H3.

What are the key properties of 18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-4-phenyl-14-(4-propan-2-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene?

18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-4-phenyl-14-(4-propan-2-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene has a molecular weight of 933.09 g/mol, XLogP of 17.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-4-phenyl-14-(4-propan-2-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene is sourced from PubChem (CID 176593015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).