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

C75H65BN2S — CID 176593056

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

18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-4,5-bis(4-methylphenyl)-14-(4-propan-2-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16(21),17,19-decaene (PubChem CID 176593056) 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)-4,5-bis(4-methylphenyl)-14-(4-propan-2-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16(21),17,19-decaene.

Molecular Properties

• Compound Name: 18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-4,5-bis(4-methylphenyl)-14-(4-propan-2-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16(21),17,19-decaene
• PubChem CID: 176593056
• 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)-4,5-bis(4-methylphenyl)-14-(4-propan-2-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16(21),17,19-decaene
• SMILES: Cc1ccc(-c2cc3c(cc2-c2ccc(C)cc2)N(c2ccc(C(C)(C)C)cc2-c2ccc4c5ccccc5c5ccccc5c4c2)c2cccc4c2B3c2sc3ccc(C(C)(C)C)cc3c2N4c2ccc(C(C)C)cc2)cc1
• InChI: InChI=1S/C75H65BN2S/c1-45(2)48-30-35-54(36-31-48)77-67-20-15-21-68-71(67)76(73-72(77)64-42-53(75(8,9)10)34-39-70(64)79-73)65-43-60(49-26-22-46(3)23-27-49)61(50-28-24-47(4)25-29-50)44-69(65)78(68)66-38-33-52(74(5,6)7)41-62(66)51-32-37-59-57-18-12-11-16-55(57)56-17-13-14-19-58(56)63(59)40-51/h11-45H,1-10H3
• InChIKey: PDCIOKNPPNEWLF-UHFFFAOYSA-N
• XLogP: 19.78
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1037.24
LogP ≤ 5	19.78
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)-4,5-bis(4-methylphenyl)-14-(4-propan-2-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16(21),17,19-decaene?

The IUPAC name of 18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-4,5-bis(4-methylphenyl)-14-(4-propan-2-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16(21),17,19-decaene (CID 176593056) is 18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-4,5-bis(4-methylphenyl)-14-(4-propan-2-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(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)-4,5-bis(4-methylphenyl)-14-(4-propan-2-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16(21),17,19-decaene?

The canonical SMILES for 18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-4,5-bis(4-methylphenyl)-14-(4-propan-2-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16(21),17,19-decaene is Cc1ccc(-c2cc3c(cc2-c2ccc(C)cc2)N(c2ccc(C(C)(C)C)cc2-c2ccc4c5ccccc5c5ccccc5c4c2)c2cccc4c2B3c2sc3ccc(C(C)(C)C)cc3c2N4c2ccc(C(C)C)cc2)cc1.

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

The InChIKey is PDCIOKNPPNEWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H65BN2S/c1-45(2)48-30-35-54(36-31-48)77-67-20-15-21-68-71(67)76(73-72(77)64-42-53(75(8,9)10)34-39-70(64)79-73)65-43-60(49-26-22-46(3)23-27-49)61(50-28-24-47(4)25-29-50)44-69(65)78(68)66-38-33-52(74(5,6)7)41-62(66)51-32-37-59-57-18-12-11-16-55(57)56-17-13-14-19-58(56)63(59)40-51/h11-45H,1-10H3.

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

18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-4,5-bis(4-methylphenyl)-14-(4-propan-2-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16(21),17,19-decaene has a molecular weight of 1037.24 g/mol, XLogP of 19.78, 6 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)-4,5-bis(4-methylphenyl)-14-(4-propan-2-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16(21),17,19-decaene is sourced from PubChem (CID 176593056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).