5,18-ditert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-[4-(2-methylbutan-2-yl)phenyl]-4-phenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16(21),17,19-decaene

C73H69BN2S — CID 176592804

About 5,18-ditert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-[4-(2-methylbutan-2-yl)phenyl]-4-phenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16(21),17,19-decaene

5,18-ditert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-[4-(2-methylbutan-2-yl)phenyl]-4-phenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16(21),17,19-decaene (PubChem CID 176592804) has the molecular formula C73H69BN2S and a molecular weight of 1017.25 g/mol. Its IUPAC name is 5,18-ditert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-[4-(2-methylbutan-2-yl)phenyl]-4-phenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16(21),17,19-decaene.

Molecular Properties

• Compound Name: 5,18-ditert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-[4-(2-methylbutan-2-yl)phenyl]-4-phenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16(21),17,19-decaene
• PubChem CID: 176592804
• Molecular Formula: C73H69BN2S
• Molecular Weight: 1017.25 g/mol
• Exact Mass: 1016.53
• IUPAC Name: 5,18-ditert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-[4-(2-methylbutan-2-yl)phenyl]-4-phenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16(21),17,19-decaene
• SMILES: CCC(C)(C)c1ccc(N2c3cccc4c3B(c3cc(-c5ccccc5)c(C(C)(C)C)cc3N4c3ccc(C(C)(C)C)cc3-c3ccc4c5ccccc5c5ccccc5c4c3)c3sc4ccc(C(C)(C)C)cc4c32)cc1
• InChI: InChI=1S/C73H69BN2S/c1-13-73(11,12)47-31-35-50(36-32-47)75-63-28-21-29-64-67(63)74(69-68(75)59-42-49(71(5,6)7)34-39-66(59)77-69)61-43-56(45-22-15-14-16-23-45)60(72(8,9)10)44-65(61)76(64)62-38-33-48(70(2,3)4)41-57(62)46-30-37-55-53-26-18-17-24-51(53)52-25-19-20-27-54(52)58(55)40-46/h14-44H,13H2,1-12H3
• InChIKey: IOCDTUQJOTUGOE-UHFFFAOYSA-N
• XLogP: 19.36
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1017.25
LogP ≤ 5	19.36
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 5,18-ditert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-[4-(2-methylbutan-2-yl)phenyl]-4-phenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16(21),17,19-decaene?

The IUPAC name of 5,18-ditert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-[4-(2-methylbutan-2-yl)phenyl]-4-phenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16(21),17,19-decaene (CID 176592804) is 5,18-ditert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-[4-(2-methylbutan-2-yl)phenyl]-4-phenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16(21),17,19-decaene.

What is the SMILES notation for 5,18-ditert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-[4-(2-methylbutan-2-yl)phenyl]-4-phenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16(21),17,19-decaene?

The canonical SMILES for 5,18-ditert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-[4-(2-methylbutan-2-yl)phenyl]-4-phenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16(21),17,19-decaene is CCC(C)(C)c1ccc(N2c3cccc4c3B(c3cc(-c5ccccc5)c(C(C)(C)C)cc3N4c3ccc(C(C)(C)C)cc3-c3ccc4c5ccccc5c5ccccc5c4c3)c3sc4ccc(C(C)(C)C)cc4c32)cc1.

What is the InChIKey of 5,18-ditert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-[4-(2-methylbutan-2-yl)phenyl]-4-phenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16(21),17,19-decaene?

The InChIKey is IOCDTUQJOTUGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H69BN2S/c1-13-73(11,12)47-31-35-50(36-32-47)75-63-28-21-29-64-67(63)74(69-68(75)59-42-49(71(5,6)7)34-39-66(59)77-69)61-43-56(45-22-15-14-16-23-45)60(72(8,9)10)44-65(61)76(64)62-38-33-48(70(2,3)4)41-57(62)46-30-37-55-53-26-18-17-24-51(53)52-25-19-20-27-54(52)58(55)40-46/h14-44H,13H2,1-12H3.

What are the key properties of 5,18-ditert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-[4-(2-methylbutan-2-yl)phenyl]-4-phenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16(21),17,19-decaene?

5,18-ditert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-[4-(2-methylbutan-2-yl)phenyl]-4-phenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16(21),17,19-decaene has a molecular weight of 1017.25 g/mol, XLogP of 19.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,18-ditert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-[4-(2-methylbutan-2-yl)phenyl]-4-phenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16(21),17,19-decaene is sourced from PubChem (CID 176592804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).