29-tert-butyl-4,24,34,54-tetraphenyl-13,45-dithia-26,32-diaza-1-boratridecacyclo[29.25.1.12,6.132,52.07,12.014,19.020,25.027,57.033,38.039,44.046,51.026,59.056,58]nonapentaconta-2,4,6(59),7,9,11,14,16,18,20,22,24,27,29,31(57),33,35,37,39,41,43,46,48,50,52(58),53,55-heptacosaene

C82H57BN2S2 — CID 176832053

About 29-tert-butyl-4,24,34,54-tetraphenyl-13,45-dithia-26,32-diaza-1-boratridecacyclo[29.25.1.12,6.132,52.07,12.014,19.020,25.027,57.033,38.039,44.046,51.026,59.056,58]nonapentaconta-2,4,6(59),7,9,11,14,16,18,20,22,24,27,29,31(57),33,35,37,39,41,43,46,48,50,52(58),53,55-heptacosaene

29-tert-butyl-4,24,34,54-tetraphenyl-13,45-dithia-26,32-diaza-1-boratridecacyclo[29.25.1.12,6.132,52.07,12.014,19.020,25.027,57.033,38.039,44.046,51.026,59.056,58]nonapentaconta-2,4,6(59),7,9,11,14,16,18,20,22,24,27,29,31(57),33,35,37,39,41,43,46,48,50,52(58),53,55-heptacosaene (PubChem CID 176832053) has the molecular formula C82H57BN2S2 and a molecular weight of 1145.32 g/mol. Its IUPAC name is 29-tert-butyl-4,24,34,54-tetraphenyl-13,45-dithia-26,32-diaza-1-boratridecacyclo[29.25.1.12,6.132,52.07,12.014,19.020,25.027,57.033,38.039,44.046,51.026,59.056,58]nonapentaconta-2,4,6(59),7,9,11,14,16,18,20,22,24,27,29,31(57),33,35,37,39,41,43,46,48,50,52(58),53,55-heptacosaene.

Molecular Properties

• Compound Name: 29-tert-butyl-4,24,34,54-tetraphenyl-13,45-dithia-26,32-diaza-1-boratridecacyclo[29.25.1.12,6.132,52.07,12.014,19.020,25.027,57.033,38.039,44.046,51.026,59.056,58]nonapentaconta-2,4,6(59),7,9,11,14,16,18,20,22,24,27,29,31(57),33,35,37,39,41,43,46,48,50,52(58),53,55-heptacosaene
• PubChem CID: 176832053
• Molecular Formula: C82H57BN2S2
• Molecular Weight: 1145.32 g/mol
• Exact Mass: 1144.41
• IUPAC Name: 29-tert-butyl-4,24,34,54-tetraphenyl-13,45-dithia-26,32-diaza-1-boratridecacyclo[29.25.1.12,6.132,52.07,12.014,19.020,25.027,57.033,38.039,44.046,51.026,59.056,58]nonapentaconta-2,4,6(59),7,9,11,14,16,18,20,22,24,27,29,31(57),33,35,37,39,41,43,46,48,50,52(58),53,55-heptacosaene
• SMILES: CC(C)(C)c1cc2c3c(c1)N1c4c(cc(-c5ccccc5)cc4-c4ccccc4Sc4ccccc4-c4cccc(-c5ccccc5)c41)B3c1cc(-c3ccccc3)cc3c1N2c1c(-c2ccccc2)cccc1-c1ccccc1Sc1ccccc1-3
• InChI: InChI=1S/C82H57BN2S2/c1-82(2,3)58-50-71-77-72(51-58)85-79-60(55-32-14-7-15-33-55)39-25-41-66(79)62-35-17-21-43-74(62)87-76-45-23-19-37-64(76)68-47-57(53-28-10-5-11-29-53)49-70(81(68)85)83(77)69-48-56(52-26-8-4-9-27-52)46-67-63-36-18-22-44-75(63)86-73-42-20-16-34-61(73)65-40-24-38-59(54-30-12-6-13-31-54)78(65)84(71)80(67)69/h4-51H,1-3H3
• InChIKey: WASZUCRPAJBQEH-UHFFFAOYSA-N
• XLogP: 21.33
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1145.32
LogP ≤ 5	21.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 29-tert-butyl-4,24,34,54-tetraphenyl-13,45-dithia-26,32-diaza-1-boratridecacyclo[29.25.1.12,6.132,52.07,12.014,19.020,25.027,57.033,38.039,44.046,51.026,59.056,58]nonapentaconta-2,4,6(59),7,9,11,14,16,18,20,22,24,27,29,31(57),33,35,37,39,41,43,46,48,50,52(58),53,55-heptacosaene?

The IUPAC name of 29-tert-butyl-4,24,34,54-tetraphenyl-13,45-dithia-26,32-diaza-1-boratridecacyclo[29.25.1.12,6.132,52.07,12.014,19.020,25.027,57.033,38.039,44.046,51.026,59.056,58]nonapentaconta-2,4,6(59),7,9,11,14,16,18,20,22,24,27,29,31(57),33,35,37,39,41,43,46,48,50,52(58),53,55-heptacosaene (CID 176832053) is 29-tert-butyl-4,24,34,54-tetraphenyl-13,45-dithia-26,32-diaza-1-boratridecacyclo[29.25.1.12,6.132,52.07,12.014,19.020,25.027,57.033,38.039,44.046,51.026,59.056,58]nonapentaconta-2,4,6(59),7,9,11,14,16,18,20,22,24,27,29,31(57),33,35,37,39,41,43,46,48,50,52(58),53,55-heptacosaene.

What is the SMILES notation for 29-tert-butyl-4,24,34,54-tetraphenyl-13,45-dithia-26,32-diaza-1-boratridecacyclo[29.25.1.12,6.132,52.07,12.014,19.020,25.027,57.033,38.039,44.046,51.026,59.056,58]nonapentaconta-2,4,6(59),7,9,11,14,16,18,20,22,24,27,29,31(57),33,35,37,39,41,43,46,48,50,52(58),53,55-heptacosaene?

The canonical SMILES for 29-tert-butyl-4,24,34,54-tetraphenyl-13,45-dithia-26,32-diaza-1-boratridecacyclo[29.25.1.12,6.132,52.07,12.014,19.020,25.027,57.033,38.039,44.046,51.026,59.056,58]nonapentaconta-2,4,6(59),7,9,11,14,16,18,20,22,24,27,29,31(57),33,35,37,39,41,43,46,48,50,52(58),53,55-heptacosaene is CC(C)(C)c1cc2c3c(c1)N1c4c(cc(-c5ccccc5)cc4-c4ccccc4Sc4ccccc4-c4cccc(-c5ccccc5)c41)B3c1cc(-c3ccccc3)cc3c1N2c1c(-c2ccccc2)cccc1-c1ccccc1Sc1ccccc1-3.

What is the InChIKey of 29-tert-butyl-4,24,34,54-tetraphenyl-13,45-dithia-26,32-diaza-1-boratridecacyclo[29.25.1.12,6.132,52.07,12.014,19.020,25.027,57.033,38.039,44.046,51.026,59.056,58]nonapentaconta-2,4,6(59),7,9,11,14,16,18,20,22,24,27,29,31(57),33,35,37,39,41,43,46,48,50,52(58),53,55-heptacosaene?

The InChIKey is WASZUCRPAJBQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H57BN2S2/c1-82(2,3)58-50-71-77-72(51-58)85-79-60(55-32-14-7-15-33-55)39-25-41-66(79)62-35-17-21-43-74(62)87-76-45-23-19-37-64(76)68-47-57(53-28-10-5-11-29-53)49-70(81(68)85)83(77)69-48-56(52-26-8-4-9-27-52)46-67-63-36-18-22-44-75(63)86-73-42-20-16-34-61(73)65-40-24-38-59(54-30-12-6-13-31-54)78(65)84(71)80(67)69/h4-51H,1-3H3.

What are the key properties of 29-tert-butyl-4,24,34,54-tetraphenyl-13,45-dithia-26,32-diaza-1-boratridecacyclo[29.25.1.12,6.132,52.07,12.014,19.020,25.027,57.033,38.039,44.046,51.026,59.056,58]nonapentaconta-2,4,6(59),7,9,11,14,16,18,20,22,24,27,29,31(57),33,35,37,39,41,43,46,48,50,52(58),53,55-heptacosaene?

29-tert-butyl-4,24,34,54-tetraphenyl-13,45-dithia-26,32-diaza-1-boratridecacyclo[29.25.1.12,6.132,52.07,12.014,19.020,25.027,57.033,38.039,44.046,51.026,59.056,58]nonapentaconta-2,4,6(59),7,9,11,14,16,18,20,22,24,27,29,31(57),33,35,37,39,41,43,46,48,50,52(58),53,55-heptacosaene has a molecular weight of 1145.32 g/mol, XLogP of 21.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 29-tert-butyl-4,24,34,54-tetraphenyl-13,45-dithia-26,32-diaza-1-boratridecacyclo[29.25.1.12,6.132,52.07,12.014,19.020,25.027,57.033,38.039,44.046,51.026,59.056,58]nonapentaconta-2,4,6(59),7,9,11,14,16,18,20,22,24,27,29,31(57),33,35,37,39,41,43,46,48,50,52(58),53,55-heptacosaene is sourced from PubChem (CID 176832053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).