18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-(3,5-diphenylphenyl)-4-(2-methylbutan-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene

C75H65BN2S — CID 176593177

About 18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-(3,5-diphenylphenyl)-4-(2-methylbutan-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene

18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-(3,5-diphenylphenyl)-4-(2-methylbutan-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene (PubChem CID 176593177) 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-(3,5-diphenylphenyl)-4-(2-methylbutan-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene.

Molecular Properties

• Compound Name: 18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-(3,5-diphenylphenyl)-4-(2-methylbutan-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene
• PubChem CID: 176593177
• 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-(3,5-diphenylphenyl)-4-(2-methylbutan-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene
• SMILES: CCC(C)(C)c1ccc2c(c1)B1c3sc4ccc(C(C)(C)C)cc4c3N(c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c3cccc(c31)N2c1ccc(C(C)(C)C)cc1-c1ccc2c3ccccc3c3ccccc3c2c1
• InChI: InChI=1S/C75H65BN2S/c1-10-75(8,9)54-34-38-66-64(46-54)76-70-67(77(71-63-45-53(74(5,6)7)35-39-69(63)79-72(71)76)55-41-50(47-22-13-11-14-23-47)40-51(42-55)48-24-15-12-16-25-48)30-21-31-68(70)78(66)65-37-33-52(73(2,3)4)44-61(65)49-32-36-60-58-28-18-17-26-56(58)57-27-19-20-29-59(57)62(60)43-49/h11-46H,10H2,1-9H3
• InChIKey: FRFXFCLTRZDTDQ-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-(3,5-diphenylphenyl)-4-(2-methylbutan-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene?

The IUPAC name of 18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-(3,5-diphenylphenyl)-4-(2-methylbutan-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene (CID 176593177) is 18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-(3,5-diphenylphenyl)-4-(2-methylbutan-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene.

What is the SMILES notation for 18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-(3,5-diphenylphenyl)-4-(2-methylbutan-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene?

The canonical SMILES for 18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-(3,5-diphenylphenyl)-4-(2-methylbutan-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene is CCC(C)(C)c1ccc2c(c1)B1c3sc4ccc(C(C)(C)C)cc4c3N(c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c3cccc(c31)N2c1ccc(C(C)(C)C)cc1-c1ccc2c3ccccc3c3ccccc3c2c1.

What is the InChIKey of 18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-(3,5-diphenylphenyl)-4-(2-methylbutan-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene?

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

What are the key properties of 18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-(3,5-diphenylphenyl)-4-(2-methylbutan-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene?

18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-(3,5-diphenylphenyl)-4-(2-methylbutan-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(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-(3,5-diphenylphenyl)-4-(2-methylbutan-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene is sourced from PubChem (CID 176593177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).