11-tert-butyl-26-(4-tert-butyl-2-phenylphenyl)-3,8,33,33,36,36,40,40-octamethyl-16-thia-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.015,23.017,22.027,43.029,41.030,39.032,37.013,45]pentatetraconta-9,11,13(45),14,17,19,21,23,25(44),27,29(41),30,32(37),38,42-pentadecaene

C69H73BN2S — CID 174128791

About 11-tert-butyl-26-(4-tert-butyl-2-phenylphenyl)-3,8,33,33,36,36,40,40-octamethyl-16-thia-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.015,23.017,22.027,43.029,41.030,39.032,37.013,45]pentatetraconta-9,11,13(45),14,17,19,21,23,25(44),27,29(41),30,32(37),38,42-pentadecaene

11-tert-butyl-26-(4-tert-butyl-2-phenylphenyl)-3,8,33,33,36,36,40,40-octamethyl-16-thia-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.015,23.017,22.027,43.029,41.030,39.032,37.013,45]pentatetraconta-9,11,13(45),14,17,19,21,23,25(44),27,29(41),30,32(37),38,42-pentadecaene (PubChem CID 174128791) has the molecular formula C69H73BN2S and a molecular weight of 973.24 g/mol. Its IUPAC name is 11-tert-butyl-26-(4-tert-butyl-2-phenylphenyl)-3,8,33,33,36,36,40,40-octamethyl-16-thia-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.015,23.017,22.027,43.029,41.030,39.032,37.013,45]pentatetraconta-9,11,13(45),14,17,19,21,23,25(44),27,29(41),30,32(37),38,42-pentadecaene.

Molecular Properties

• Compound Name: 11-tert-butyl-26-(4-tert-butyl-2-phenylphenyl)-3,8,33,33,36,36,40,40-octamethyl-16-thia-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.015,23.017,22.027,43.029,41.030,39.032,37.013,45]pentatetraconta-9,11,13(45),14,17,19,21,23,25(44),27,29(41),30,32(37),38,42-pentadecaene
• PubChem CID: 174128791
• Molecular Formula: C69H73BN2S
• Molecular Weight: 973.24 g/mol
• Exact Mass: 972.56
• IUPAC Name: 11-tert-butyl-26-(4-tert-butyl-2-phenylphenyl)-3,8,33,33,36,36,40,40-octamethyl-16-thia-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.015,23.017,22.027,43.029,41.030,39.032,37.013,45]pentatetraconta-9,11,13(45),14,17,19,21,23,25(44),27,29(41),30,32(37),38,42-pentadecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5c2cc2c(sc6ccccc62)c5-c2cc(C(C)(C)C)cc5c2N3C2(C)CCCCC52C)C(C)(C)c2cc3c(cc2-4)C(C)(C)CCC3(C)C)c(-c2ccccc2)c1
• InChI: InChI=1S/C69H73BN2S/c1-63(2,3)41-26-27-55(44(32-41)40-22-16-15-17-23-40)71-56-36-46-45-35-51-52(66(9,10)31-30-65(51,7)8)38-49(45)67(11,12)50(46)39-54(56)70-60-57(71)37-47-43-24-18-19-25-58(43)73-62(47)59(60)48-33-42(64(4,5)6)34-53-61(48)72(70)69(14)29-21-20-28-68(53,69)13/h15-19,22-27,32-39H,20-21,28-31H2,1-14H3
• InChIKey: SDIBCROKAHYDLE-UHFFFAOYSA-N
• XLogP: 17.95
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.24
LogP ≤ 5	17.95
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 11-tert-butyl-26-(4-tert-butyl-2-phenylphenyl)-3,8,33,33,36,36,40,40-octamethyl-16-thia-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.015,23.017,22.027,43.029,41.030,39.032,37.013,45]pentatetraconta-9,11,13(45),14,17,19,21,23,25(44),27,29(41),30,32(37),38,42-pentadecaene?

The IUPAC name of 11-tert-butyl-26-(4-tert-butyl-2-phenylphenyl)-3,8,33,33,36,36,40,40-octamethyl-16-thia-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.015,23.017,22.027,43.029,41.030,39.032,37.013,45]pentatetraconta-9,11,13(45),14,17,19,21,23,25(44),27,29(41),30,32(37),38,42-pentadecaene (CID 174128791) is 11-tert-butyl-26-(4-tert-butyl-2-phenylphenyl)-3,8,33,33,36,36,40,40-octamethyl-16-thia-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.015,23.017,22.027,43.029,41.030,39.032,37.013,45]pentatetraconta-9,11,13(45),14,17,19,21,23,25(44),27,29(41),30,32(37),38,42-pentadecaene.

What is the SMILES notation for 11-tert-butyl-26-(4-tert-butyl-2-phenylphenyl)-3,8,33,33,36,36,40,40-octamethyl-16-thia-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.015,23.017,22.027,43.029,41.030,39.032,37.013,45]pentatetraconta-9,11,13(45),14,17,19,21,23,25(44),27,29(41),30,32(37),38,42-pentadecaene?

The canonical SMILES for 11-tert-butyl-26-(4-tert-butyl-2-phenylphenyl)-3,8,33,33,36,36,40,40-octamethyl-16-thia-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.015,23.017,22.027,43.029,41.030,39.032,37.013,45]pentatetraconta-9,11,13(45),14,17,19,21,23,25(44),27,29(41),30,32(37),38,42-pentadecaene is CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5c2cc2c(sc6ccccc62)c5-c2cc(C(C)(C)C)cc5c2N3C2(C)CCCCC52C)C(C)(C)c2cc3c(cc2-4)C(C)(C)CCC3(C)C)c(-c2ccccc2)c1.

What is the InChIKey of 11-tert-butyl-26-(4-tert-butyl-2-phenylphenyl)-3,8,33,33,36,36,40,40-octamethyl-16-thia-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.015,23.017,22.027,43.029,41.030,39.032,37.013,45]pentatetraconta-9,11,13(45),14,17,19,21,23,25(44),27,29(41),30,32(37),38,42-pentadecaene?

The InChIKey is SDIBCROKAHYDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H73BN2S/c1-63(2,3)41-26-27-55(44(32-41)40-22-16-15-17-23-40)71-56-36-46-45-35-51-52(66(9,10)31-30-65(51,7)8)38-49(45)67(11,12)50(46)39-54(56)70-60-57(71)37-47-43-24-18-19-25-58(43)73-62(47)59(60)48-33-42(64(4,5)6)34-53-61(48)72(70)69(14)29-21-20-28-68(53,69)13/h15-19,22-27,32-39H,20-21,28-31H2,1-14H3.

What are the key properties of 11-tert-butyl-26-(4-tert-butyl-2-phenylphenyl)-3,8,33,33,36,36,40,40-octamethyl-16-thia-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.015,23.017,22.027,43.029,41.030,39.032,37.013,45]pentatetraconta-9,11,13(45),14,17,19,21,23,25(44),27,29(41),30,32(37),38,42-pentadecaene?

11-tert-butyl-26-(4-tert-butyl-2-phenylphenyl)-3,8,33,33,36,36,40,40-octamethyl-16-thia-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.015,23.017,22.027,43.029,41.030,39.032,37.013,45]pentatetraconta-9,11,13(45),14,17,19,21,23,25(44),27,29(41),30,32(37),38,42-pentadecaene has a molecular weight of 973.24 g/mol, XLogP of 17.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-26-(4-tert-butyl-2-phenylphenyl)-3,8,33,33,36,36,40,40-octamethyl-16-thia-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.015,23.017,22.027,43.029,41.030,39.032,37.013,45]pentatetraconta-9,11,13(45),14,17,19,21,23,25(44),27,29(41),30,32(37),38,42-pentadecaene is sourced from PubChem (CID 174128791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).