18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-[4-(2-methylbutan-2-yl)phenyl]-4,5-diphenyl-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

C75H65BN2S — CID 176592799

About 18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-[4-(2-methylbutan-2-yl)phenyl]-4,5-diphenyl-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

18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-[4-(2-methylbutan-2-yl)phenyl]-4,5-diphenyl-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 176592799) has the molecular formula C75H65BN2S and a molecular weight of 1037.24 g/mol. Its IUPAC name is 18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-[4-(2-methylbutan-2-yl)phenyl]-4,5-diphenyl-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: 18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-[4-(2-methylbutan-2-yl)phenyl]-4,5-diphenyl-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: 176592799
• Molecular Formula: C75H65BN2S
• Molecular Weight: 1037.24 g/mol
• Exact Mass: 1036.50
• IUPAC Name: 18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-[4-(2-methylbutan-2-yl)phenyl]-4,5-diphenyl-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(-c5ccccc5)cc3N4c3ccc(C(C)(C)C)cc3-c3ccc4c5ccccc5c5ccccc5c4c3)c3sc4ccc(C(C)(C)C)cc4c32)cc1
• InChI: InChI=1S/C75H65BN2S/c1-10-75(8,9)50-33-37-53(38-34-50)77-66-30-21-31-67-70(66)76(72-71(77)63-44-52(74(5,6)7)36-41-69(63)79-72)64-45-59(47-22-13-11-14-23-47)60(48-24-15-12-16-25-48)46-68(64)78(67)65-40-35-51(73(2,3)4)43-61(65)49-32-39-58-56-28-18-17-26-54(56)55-27-19-20-29-57(55)62(58)42-49/h11-46H,10H2,1-9H3
• InChIKey: OQFVIKREBIVYRQ-UHFFFAOYSA-N
• XLogP: 19.73
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1037.24
LogP ≤ 5	19.73
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)-14-[4-(2-methylbutan-2-yl)phenyl]-4,5-diphenyl-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 18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-[4-(2-methylbutan-2-yl)phenyl]-4,5-diphenyl-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 176592799) is 18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-[4-(2-methylbutan-2-yl)phenyl]-4,5-diphenyl-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 18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-[4-(2-methylbutan-2-yl)phenyl]-4,5-diphenyl-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 18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-[4-(2-methylbutan-2-yl)phenyl]-4,5-diphenyl-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(-c5ccccc5)cc3N4c3ccc(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)-14-[4-(2-methylbutan-2-yl)phenyl]-4,5-diphenyl-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 OQFVIKREBIVYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H65BN2S/c1-10-75(8,9)50-33-37-53(38-34-50)77-66-30-21-31-67-70(66)76(72-71(77)63-44-52(74(5,6)7)36-41-69(63)79-72)64-45-59(47-22-13-11-14-23-47)60(48-24-15-12-16-25-48)46-68(64)78(67)65-40-35-51(73(2,3)4)43-61(65)49-32-39-58-56-28-18-17-26-54(56)55-27-19-20-29-57(55)62(58)42-49/h11-46H,10H2,1-9H3.

What are the key properties of 18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-[4-(2-methylbutan-2-yl)phenyl]-4,5-diphenyl-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?

18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-[4-(2-methylbutan-2-yl)phenyl]-4,5-diphenyl-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 1037.24 g/mol, XLogP of 19.73, 7 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)-14-[4-(2-methylbutan-2-yl)phenyl]-4,5-diphenyl-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 176592799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).