26-butyl-12,12,29,32,34,43-hexamethyl-3-(4-methylphenyl)-35-thia-3,22-diaza-2-boradodecacyclo[27.13.2.12,10.04,9.011,19.013,18.022,43.023,28.033,44.034,42.036,41.021,45]pentatetraconta-1(42),4,6,8,10,13,15,17,19,21(45),23(28),24,26,30,33(44),36,38,40-octadecaene

C58H53BN2S — CID 174139700

About 26-butyl-12,12,29,32,34,43-hexamethyl-3-(4-methylphenyl)-35-thia-3,22-diaza-2-boradodecacyclo[27.13.2.12,10.04,9.011,19.013,18.022,43.023,28.033,44.034,42.036,41.021,45]pentatetraconta-1(42),4,6,8,10,13,15,17,19,21(45),23(28),24,26,30,33(44),36,38,40-octadecaene

26-butyl-12,12,29,32,34,43-hexamethyl-3-(4-methylphenyl)-35-thia-3,22-diaza-2-boradodecacyclo[27.13.2.12,10.04,9.011,19.013,18.022,43.023,28.033,44.034,42.036,41.021,45]pentatetraconta-1(42),4,6,8,10,13,15,17,19,21(45),23(28),24,26,30,33(44),36,38,40-octadecaene (PubChem CID 174139700) has the molecular formula C58H53BN2S and a molecular weight of 820.96 g/mol. Its IUPAC name is 26-butyl-12,12,29,32,34,43-hexamethyl-3-(4-methylphenyl)-35-thia-3,22-diaza-2-boradodecacyclo[27.13.2.12,10.04,9.011,19.013,18.022,43.023,28.033,44.034,42.036,41.021,45]pentatetraconta-1(42),4,6,8,10,13,15,17,19,21(45),23(28),24,26,30,33(44),36,38,40-octadecaene.

Molecular Properties

• Compound Name: 26-butyl-12,12,29,32,34,43-hexamethyl-3-(4-methylphenyl)-35-thia-3,22-diaza-2-boradodecacyclo[27.13.2.12,10.04,9.011,19.013,18.022,43.023,28.033,44.034,42.036,41.021,45]pentatetraconta-1(42),4,6,8,10,13,15,17,19,21(45),23(28),24,26,30,33(44),36,38,40-octadecaene
• PubChem CID: 174139700
• Molecular Formula: C58H53BN2S
• Molecular Weight: 820.96 g/mol
• Exact Mass: 820.40
• IUPAC Name: 26-butyl-12,12,29,32,34,43-hexamethyl-3-(4-methylphenyl)-35-thia-3,22-diaza-2-boradodecacyclo[27.13.2.12,10.04,9.011,19.013,18.022,43.023,28.033,44.034,42.036,41.021,45]pentatetraconta-1(42),4,6,8,10,13,15,17,19,21(45),23(28),24,26,30,33(44),36,38,40-octadecaene
• SMILES: CCCCc1ccc2c(c1)C1(C)C=CC(C)C3=C1C1(C)C(=C4c5ccccc5SC43C)B3c4c(cc5c(c4-c4ccccc4N3c3ccc(C)cc3)C(C)(C)c3ccccc3-5)N21
• InChI: InChI=1S/C58H53BN2S/c1-9-10-17-36-26-29-45-43(32-36)56(6)31-30-35(3)49-53(56)57(7)54(51-40-20-13-16-23-47(40)62-58(49,51)8)59-52-46(60(45)57)33-41-38-18-11-14-21-42(38)55(4,5)50(41)48(52)39-19-12-15-22-44(39)61(59)37-27-24-34(2)25-28-37/h11-16,18-33,35H,9-10,17H2,1-8H3
• InChIKey: URUCUTLFMYDEPK-UHFFFAOYSA-N
• XLogP: 14.22
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.96
LogP ≤ 5	14.22
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 26-butyl-12,12,29,32,34,43-hexamethyl-3-(4-methylphenyl)-35-thia-3,22-diaza-2-boradodecacyclo[27.13.2.12,10.04,9.011,19.013,18.022,43.023,28.033,44.034,42.036,41.021,45]pentatetraconta-1(42),4,6,8,10,13,15,17,19,21(45),23(28),24,26,30,33(44),36,38,40-octadecaene?

The IUPAC name of 26-butyl-12,12,29,32,34,43-hexamethyl-3-(4-methylphenyl)-35-thia-3,22-diaza-2-boradodecacyclo[27.13.2.12,10.04,9.011,19.013,18.022,43.023,28.033,44.034,42.036,41.021,45]pentatetraconta-1(42),4,6,8,10,13,15,17,19,21(45),23(28),24,26,30,33(44),36,38,40-octadecaene (CID 174139700) is 26-butyl-12,12,29,32,34,43-hexamethyl-3-(4-methylphenyl)-35-thia-3,22-diaza-2-boradodecacyclo[27.13.2.12,10.04,9.011,19.013,18.022,43.023,28.033,44.034,42.036,41.021,45]pentatetraconta-1(42),4,6,8,10,13,15,17,19,21(45),23(28),24,26,30,33(44),36,38,40-octadecaene.

What is the SMILES notation for 26-butyl-12,12,29,32,34,43-hexamethyl-3-(4-methylphenyl)-35-thia-3,22-diaza-2-boradodecacyclo[27.13.2.12,10.04,9.011,19.013,18.022,43.023,28.033,44.034,42.036,41.021,45]pentatetraconta-1(42),4,6,8,10,13,15,17,19,21(45),23(28),24,26,30,33(44),36,38,40-octadecaene?

The canonical SMILES for 26-butyl-12,12,29,32,34,43-hexamethyl-3-(4-methylphenyl)-35-thia-3,22-diaza-2-boradodecacyclo[27.13.2.12,10.04,9.011,19.013,18.022,43.023,28.033,44.034,42.036,41.021,45]pentatetraconta-1(42),4,6,8,10,13,15,17,19,21(45),23(28),24,26,30,33(44),36,38,40-octadecaene is CCCCc1ccc2c(c1)C1(C)C=CC(C)C3=C1C1(C)C(=C4c5ccccc5SC43C)B3c4c(cc5c(c4-c4ccccc4N3c3ccc(C)cc3)C(C)(C)c3ccccc3-5)N21.

What is the InChIKey of 26-butyl-12,12,29,32,34,43-hexamethyl-3-(4-methylphenyl)-35-thia-3,22-diaza-2-boradodecacyclo[27.13.2.12,10.04,9.011,19.013,18.022,43.023,28.033,44.034,42.036,41.021,45]pentatetraconta-1(42),4,6,8,10,13,15,17,19,21(45),23(28),24,26,30,33(44),36,38,40-octadecaene?

The InChIKey is URUCUTLFMYDEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H53BN2S/c1-9-10-17-36-26-29-45-43(32-36)56(6)31-30-35(3)49-53(56)57(7)54(51-40-20-13-16-23-47(40)62-58(49,51)8)59-52-46(60(45)57)33-41-38-18-11-14-21-42(38)55(4,5)50(41)48(52)39-19-12-15-22-44(39)61(59)37-27-24-34(2)25-28-37/h11-16,18-33,35H,9-10,17H2,1-8H3.

What are the key properties of 26-butyl-12,12,29,32,34,43-hexamethyl-3-(4-methylphenyl)-35-thia-3,22-diaza-2-boradodecacyclo[27.13.2.12,10.04,9.011,19.013,18.022,43.023,28.033,44.034,42.036,41.021,45]pentatetraconta-1(42),4,6,8,10,13,15,17,19,21(45),23(28),24,26,30,33(44),36,38,40-octadecaene?

26-butyl-12,12,29,32,34,43-hexamethyl-3-(4-methylphenyl)-35-thia-3,22-diaza-2-boradodecacyclo[27.13.2.12,10.04,9.011,19.013,18.022,43.023,28.033,44.034,42.036,41.021,45]pentatetraconta-1(42),4,6,8,10,13,15,17,19,21(45),23(28),24,26,30,33(44),36,38,40-octadecaene has a molecular weight of 820.96 g/mol, XLogP of 14.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 26-butyl-12,12,29,32,34,43-hexamethyl-3-(4-methylphenyl)-35-thia-3,22-diaza-2-boradodecacyclo[27.13.2.12,10.04,9.011,19.013,18.022,43.023,28.033,44.034,42.036,41.021,45]pentatetraconta-1(42),4,6,8,10,13,15,17,19,21(45),23(28),24,26,30,33(44),36,38,40-octadecaene is sourced from PubChem (CID 174139700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).