25-butyl-18,28,31,33,42-pentamethylspiro[34-thia-3,21-diaza-2-boradodecacyclo[26.13.2.12,16.13,11.04,9.021,42.022,27.032,43.033,41.035,40.015,45.020,44]pentatetraconta-1(41),4,6,8,11,13,15(45),16(44),17,19,22(27),23,25,29,32(43),35,37,39-octadecaene-10,9'-fluorene]

C62H51BN2S — CID 174142868

About 25-butyl-18,28,31,33,42-pentamethylspiro[34-thia-3,21-diaza-2-boradodecacyclo[26.13.2.12,16.13,11.04,9.021,42.022,27.032,43.033,41.035,40.015,45.020,44]pentatetraconta-1(41),4,6,8,11,13,15(45),16(44),17,19,22(27),23,25,29,32(43),35,37,39-octadecaene-10,9'-fluorene]

25-butyl-18,28,31,33,42-pentamethylspiro[34-thia-3,21-diaza-2-boradodecacyclo[26.13.2.12,16.13,11.04,9.021,42.022,27.032,43.033,41.035,40.015,45.020,44]pentatetraconta-1(41),4,6,8,11,13,15(45),16(44),17,19,22(27),23,25,29,32(43),35,37,39-octadecaene-10,9'-fluorene] (PubChem CID 174142868) has the molecular formula C62H51BN2S and a molecular weight of 866.98 g/mol. Its IUPAC name is 25-butyl-18,28,31,33,42-pentamethylspiro[34-thia-3,21-diaza-2-boradodecacyclo[26.13.2.12,16.13,11.04,9.021,42.022,27.032,43.033,41.035,40.015,45.020,44]pentatetraconta-1(41),4,6,8,11,13,15(45),16(44),17,19,22(27),23,25,29,32(43),35,37,39-octadecaene-10,9'-fluorene].

Molecular Properties

• Compound Name: 25-butyl-18,28,31,33,42-pentamethylspiro[34-thia-3,21-diaza-2-boradodecacyclo[26.13.2.12,16.13,11.04,9.021,42.022,27.032,43.033,41.035,40.015,45.020,44]pentatetraconta-1(41),4,6,8,11,13,15(45),16(44),17,19,22(27),23,25,29,32(43),35,37,39-octadecaene-10,9'-fluorene]
• PubChem CID: 174142868
• Molecular Formula: C62H51BN2S
• Molecular Weight: 866.98 g/mol
• Exact Mass: 866.39
• IUPAC Name: 25-butyl-18,28,31,33,42-pentamethylspiro[34-thia-3,21-diaza-2-boradodecacyclo[26.13.2.12,16.13,11.04,9.021,42.022,27.032,43.033,41.035,40.015,45.020,44]pentatetraconta-1(41),4,6,8,11,13,15(45),16(44),17,19,22(27),23,25,29,32(43),35,37,39-octadecaene-10,9'-fluorene]
• SMILES: CCCCc1ccc2c(c1)C1(C)C=CC(C)C3=C1C1(C)C(=C4c5ccccc5SC43C)B3c4c(cc(C)cc4N21)-c1cccc2c1N3c1ccccc1C21c2ccccc2-c2ccccc21
• InChI: InChI=1S/C62H51BN2S/c1-7-8-18-38-29-30-49-48(35-38)59(4)32-31-37(3)53-57(59)60(5)58(54-42-21-11-16-28-52(42)66-61(53,54)6)63-55-43(33-36(2)34-51(55)64(49)60)41-22-17-26-47-56(41)65(63)50-27-15-14-25-46(50)62(47)44-23-12-9-19-39(44)40-20-10-13-24-45(40)62/h9-17,19-35,37H,7-8,18H2,1-6H3
• InChIKey: KWFVSCIYYXNVPJ-UHFFFAOYSA-N
• XLogP: 14.59
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.98
LogP ≤ 5	14.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 25-butyl-18,28,31,33,42-pentamethylspiro[34-thia-3,21-diaza-2-boradodecacyclo[26.13.2.12,16.13,11.04,9.021,42.022,27.032,43.033,41.035,40.015,45.020,44]pentatetraconta-1(41),4,6,8,11,13,15(45),16(44),17,19,22(27),23,25,29,32(43),35,37,39-octadecaene-10,9'-fluorene]?

The IUPAC name of 25-butyl-18,28,31,33,42-pentamethylspiro[34-thia-3,21-diaza-2-boradodecacyclo[26.13.2.12,16.13,11.04,9.021,42.022,27.032,43.033,41.035,40.015,45.020,44]pentatetraconta-1(41),4,6,8,11,13,15(45),16(44),17,19,22(27),23,25,29,32(43),35,37,39-octadecaene-10,9'-fluorene] (CID 174142868) is 25-butyl-18,28,31,33,42-pentamethylspiro[34-thia-3,21-diaza-2-boradodecacyclo[26.13.2.12,16.13,11.04,9.021,42.022,27.032,43.033,41.035,40.015,45.020,44]pentatetraconta-1(41),4,6,8,11,13,15(45),16(44),17,19,22(27),23,25,29,32(43),35,37,39-octadecaene-10,9'-fluorene].

What is the SMILES notation for 25-butyl-18,28,31,33,42-pentamethylspiro[34-thia-3,21-diaza-2-boradodecacyclo[26.13.2.12,16.13,11.04,9.021,42.022,27.032,43.033,41.035,40.015,45.020,44]pentatetraconta-1(41),4,6,8,11,13,15(45),16(44),17,19,22(27),23,25,29,32(43),35,37,39-octadecaene-10,9'-fluorene]?

The canonical SMILES for 25-butyl-18,28,31,33,42-pentamethylspiro[34-thia-3,21-diaza-2-boradodecacyclo[26.13.2.12,16.13,11.04,9.021,42.022,27.032,43.033,41.035,40.015,45.020,44]pentatetraconta-1(41),4,6,8,11,13,15(45),16(44),17,19,22(27),23,25,29,32(43),35,37,39-octadecaene-10,9'-fluorene] is CCCCc1ccc2c(c1)C1(C)C=CC(C)C3=C1C1(C)C(=C4c5ccccc5SC43C)B3c4c(cc(C)cc4N21)-c1cccc2c1N3c1ccccc1C21c2ccccc2-c2ccccc21.

What is the InChIKey of 25-butyl-18,28,31,33,42-pentamethylspiro[34-thia-3,21-diaza-2-boradodecacyclo[26.13.2.12,16.13,11.04,9.021,42.022,27.032,43.033,41.035,40.015,45.020,44]pentatetraconta-1(41),4,6,8,11,13,15(45),16(44),17,19,22(27),23,25,29,32(43),35,37,39-octadecaene-10,9'-fluorene]?

The InChIKey is KWFVSCIYYXNVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H51BN2S/c1-7-8-18-38-29-30-49-48(35-38)59(4)32-31-37(3)53-57(59)60(5)58(54-42-21-11-16-28-52(42)66-61(53,54)6)63-55-43(33-36(2)34-51(55)64(49)60)41-22-17-26-47-56(41)65(63)50-27-15-14-25-46(50)62(47)44-23-12-9-19-39(44)40-20-10-13-24-45(40)62/h9-17,19-35,37H,7-8,18H2,1-6H3.

What are the key properties of 25-butyl-18,28,31,33,42-pentamethylspiro[34-thia-3,21-diaza-2-boradodecacyclo[26.13.2.12,16.13,11.04,9.021,42.022,27.032,43.033,41.035,40.015,45.020,44]pentatetraconta-1(41),4,6,8,11,13,15(45),16(44),17,19,22(27),23,25,29,32(43),35,37,39-octadecaene-10,9'-fluorene]?

25-butyl-18,28,31,33,42-pentamethylspiro[34-thia-3,21-diaza-2-boradodecacyclo[26.13.2.12,16.13,11.04,9.021,42.022,27.032,43.033,41.035,40.015,45.020,44]pentatetraconta-1(41),4,6,8,11,13,15(45),16(44),17,19,22(27),23,25,29,32(43),35,37,39-octadecaene-10,9'-fluorene] has a molecular weight of 866.98 g/mol, XLogP of 14.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 25-butyl-18,28,31,33,42-pentamethylspiro[34-thia-3,21-diaza-2-boradodecacyclo[26.13.2.12,16.13,11.04,9.021,42.022,27.032,43.033,41.035,40.015,45.020,44]pentatetraconta-1(41),4,6,8,11,13,15(45),16(44),17,19,22(27),23,25,29,32(43),35,37,39-octadecaene-10,9'-fluorene] is sourced from PubChem (CID 174142868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).