15-tert-butyl-5,5,8,8,23,23,26,26-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-(5,5,8,8-tetramethyl-3-naphthalen-2-yl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene

C78H91BN2S — CID 167373024

About 15-tert-butyl-5,5,8,8,23,23,26,26-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-(5,5,8,8-tetramethyl-3-naphthalen-2-yl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene

15-tert-butyl-5,5,8,8,23,23,26,26-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-(5,5,8,8-tetramethyl-3-naphthalen-2-yl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene (PubChem CID 167373024) has the molecular formula C78H91BN2S and a molecular weight of 1099.48 g/mol. Its IUPAC name is 15-tert-butyl-5,5,8,8,23,23,26,26-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-(5,5,8,8-tetramethyl-3-naphthalen-2-yl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene.

Molecular Properties

• Compound Name: 15-tert-butyl-5,5,8,8,23,23,26,26-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-(5,5,8,8-tetramethyl-3-naphthalen-2-yl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene
• PubChem CID: 167373024
• Molecular Formula: C78H91BN2S
• Molecular Weight: 1099.48 g/mol
• Exact Mass: 1098.70
• IUPAC Name: 15-tert-butyl-5,5,8,8,23,23,26,26-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-(5,5,8,8-tetramethyl-3-naphthalen-2-yl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene
• SMILES: CC(C)(C)c1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1c(sc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc3c(cc1N2c1cc2c(cc1-c1ccc4ccccc4c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C78H91BN2S/c1-70(2,3)49-37-64-67-65(38-49)81(62-43-58-55(73(8,9)30-33-76(58,14)15)40-51(62)48-25-24-46-22-20-21-23-47(46)36-48)63-44-59-57(75(12,13)32-34-77(59,16)17)42-61(63)79(67)69-68(52-41-56-60(45-66(52)82-69)78(18,19)35-31-74(56,10)11)80(64)50-26-27-53-54(39-50)72(6,7)29-28-71(53,4)5/h20-27,36-45H,28-35H2,1-19H3
• InChIKey: DKNMXRNPPVFLJX-UHFFFAOYSA-N
• XLogP: 20.50
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1099.48
LogP ≤ 5	20.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15-tert-butyl-5,5,8,8,23,23,26,26-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-(5,5,8,8-tetramethyl-3-naphthalen-2-yl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene?

The IUPAC name of 15-tert-butyl-5,5,8,8,23,23,26,26-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-(5,5,8,8-tetramethyl-3-naphthalen-2-yl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene (CID 167373024) is 15-tert-butyl-5,5,8,8,23,23,26,26-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-(5,5,8,8-tetramethyl-3-naphthalen-2-yl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene.

What is the SMILES notation for 15-tert-butyl-5,5,8,8,23,23,26,26-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-(5,5,8,8-tetramethyl-3-naphthalen-2-yl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene?

The canonical SMILES for 15-tert-butyl-5,5,8,8,23,23,26,26-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-(5,5,8,8-tetramethyl-3-naphthalen-2-yl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene is CC(C)(C)c1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1c(sc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc3c(cc1N2c1cc2c(cc1-c1ccc4ccccc4c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C.

What is the InChIKey of 15-tert-butyl-5,5,8,8,23,23,26,26-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-(5,5,8,8-tetramethyl-3-naphthalen-2-yl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene?

The InChIKey is DKNMXRNPPVFLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H91BN2S/c1-70(2,3)49-37-64-67-65(38-49)81(62-43-58-55(73(8,9)30-33-76(58,14)15)40-51(62)48-25-24-46-22-20-21-23-47(46)36-48)63-44-59-57(75(12,13)32-34-77(59,16)17)42-61(63)79(67)69-68(52-41-56-60(45-66(52)82-69)78(18,19)35-31-74(56,10)11)80(64)50-26-27-53-54(39-50)72(6,7)29-28-71(53,4)5/h20-27,36-45H,28-35H2,1-19H3.

What are the key properties of 15-tert-butyl-5,5,8,8,23,23,26,26-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-(5,5,8,8-tetramethyl-3-naphthalen-2-yl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene?

15-tert-butyl-5,5,8,8,23,23,26,26-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-(5,5,8,8-tetramethyl-3-naphthalen-2-yl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene has a molecular weight of 1099.48 g/mol, XLogP of 20.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-tert-butyl-5,5,8,8,23,23,26,26-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-(5,5,8,8-tetramethyl-3-naphthalen-2-yl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene is sourced from PubChem (CID 167373024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).