15-tert-butyl-18-(4-cyclohexylphenyl)-5,5,8,8,23,23,26,26-octamethyl-12-(1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-4'-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

C74H85BN2S — CID 171579520

About 15-tert-butyl-18-(4-cyclohexylphenyl)-5,5,8,8,23,23,26,26-octamethyl-12-(1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-4'-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-18-(4-cyclohexylphenyl)-5,5,8,8,23,23,26,26-octamethyl-12-(1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-4'-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 171579520) has the molecular formula C74H85BN2S and a molecular weight of 1045.39 g/mol. Its IUPAC name is 15-tert-butyl-18-(4-cyclohexylphenyl)-5,5,8,8,23,23,26,26-octamethyl-12-(1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-4'-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-18-(4-cyclohexylphenyl)-5,5,8,8,23,23,26,26-octamethyl-12-(1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-4'-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: 171579520
• Molecular Formula: C74H85BN2S
• Molecular Weight: 1045.39 g/mol
• Exact Mass: 1044.65
• IUPAC Name: 15-tert-butyl-18-(4-cyclohexylphenyl)-5,5,8,8,23,23,26,26-octamethyl-12-(1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-4'-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(c1ccc(C4CCCCC4)cc1)c1c(sc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc3c(cc1N2c1cccc2c1-c1ccccc1C21CC2CCC1(C)C2(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C74H85BN2S/c1-67(2,3)47-37-60-64-61(38-47)77(58-26-20-25-52-63(58)49-23-18-19-24-51(49)74(52)43-46-31-32-73(74,14)72(46,12)13)59-41-55-54(69(6,7)34-35-70(55,8)9)40-57(59)75(64)66-65(76(60)48-29-27-45(28-30-48)44-21-16-15-17-22-44)50-39-53-56(42-62(50)78-66)71(10,11)36-33-68(53,4)5/h18-20,23-30,37-42,44,46H,15-17,21-22,31-36,43H2,1-14H3
• InChIKey: RWVCLVBZZLWFFR-UHFFFAOYSA-N
• XLogP: 19.14
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1045.39
LogP ≤ 5	19.14
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-18-(4-cyclohexylphenyl)-5,5,8,8,23,23,26,26-octamethyl-12-(1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-4'-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-18-(4-cyclohexylphenyl)-5,5,8,8,23,23,26,26-octamethyl-12-(1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-4'-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 171579520) is 15-tert-butyl-18-(4-cyclohexylphenyl)-5,5,8,8,23,23,26,26-octamethyl-12-(1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-4'-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-18-(4-cyclohexylphenyl)-5,5,8,8,23,23,26,26-octamethyl-12-(1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-4'-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-18-(4-cyclohexylphenyl)-5,5,8,8,23,23,26,26-octamethyl-12-(1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-4'-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(c1ccc(C4CCCCC4)cc1)c1c(sc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc3c(cc1N2c1cccc2c1-c1ccccc1C21CC2CCC1(C)C2(C)C)C(C)(C)CCC3(C)C.

What is the InChIKey of 15-tert-butyl-18-(4-cyclohexylphenyl)-5,5,8,8,23,23,26,26-octamethyl-12-(1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-4'-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 RWVCLVBZZLWFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H85BN2S/c1-67(2,3)47-37-60-64-61(38-47)77(58-26-20-25-52-63(58)49-23-18-19-24-51(49)74(52)43-46-31-32-73(74,14)72(46,12)13)59-41-55-54(69(6,7)34-35-70(55,8)9)40-57(59)75(64)66-65(76(60)48-29-27-45(28-30-48)44-21-16-15-17-22-44)50-39-53-56(42-62(50)78-66)71(10,11)36-33-68(53,4)5/h18-20,23-30,37-42,44,46H,15-17,21-22,31-36,43H2,1-14H3.

What are the key properties of 15-tert-butyl-18-(4-cyclohexylphenyl)-5,5,8,8,23,23,26,26-octamethyl-12-(1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-4'-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-18-(4-cyclohexylphenyl)-5,5,8,8,23,23,26,26-octamethyl-12-(1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-4'-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 1045.39 g/mol, XLogP of 19.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-tert-butyl-18-(4-cyclohexylphenyl)-5,5,8,8,23,23,26,26-octamethyl-12-(1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-4'-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 171579520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).