24,29,34-tritert-butyl-5,53-diphenyl-13,45-dioxa-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(59),3,5,7,9,11,14,16,18,20(25),21,23,27,29,31(57),33(38),34,36,39,41,43,46,48,50,52,54,56(58)-heptacosaene

C78H65BN2O2 — CID 176832036

About 24,29,34-tritert-butyl-5,53-diphenyl-13,45-dioxa-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(59),3,5,7,9,11,14,16,18,20(25),21,23,27,29,31(57),33(38),34,36,39,41,43,46,48,50,52,54,56(58)-heptacosaene

24,29,34-tritert-butyl-5,53-diphenyl-13,45-dioxa-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(59),3,5,7,9,11,14,16,18,20(25),21,23,27,29,31(57),33(38),34,36,39,41,43,46,48,50,52,54,56(58)-heptacosaene (PubChem CID 176832036) has the molecular formula C78H65BN2O2 and a molecular weight of 1073.20 g/mol. Its IUPAC name is 24,29,34-tritert-butyl-5,53-diphenyl-13,45-dioxa-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(59),3,5,7,9,11,14,16,18,20(25),21,23,27,29,31(57),33(38),34,36,39,41,43,46,48,50,52,54,56(58)-heptacosaene.

Molecular Properties

• Compound Name: 24,29,34-tritert-butyl-5,53-diphenyl-13,45-dioxa-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(59),3,5,7,9,11,14,16,18,20(25),21,23,27,29,31(57),33(38),34,36,39,41,43,46,48,50,52,54,56(58)-heptacosaene
• PubChem CID: 176832036
• Molecular Formula: C78H65BN2O2
• Molecular Weight: 1073.20 g/mol
• Exact Mass: 1072.51
• IUPAC Name: 24,29,34-tritert-butyl-5,53-diphenyl-13,45-dioxa-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(59),3,5,7,9,11,14,16,18,20(25),21,23,27,29,31(57),33(38),34,36,39,41,43,46,48,50,52,54,56(58)-heptacosaene
• SMILES: CC(C)(C)c1cc2c3c(c1)N1c4c(cccc4C(C)(C)C)-c4ccccc4Oc4ccccc4-c4c(-c5ccccc5)ccc(c41)B3c1ccc(-c3ccccc3)c3c1N2c1c(cccc1C(C)(C)C)-c1ccccc1Oc1ccccc1-3
• InChI: InChI=1S/C78H65BN2O2/c1-76(2,3)50-46-63-71-64(47-50)81-73-56(35-25-37-60(73)78(7,8)9)54-31-17-21-39-66(54)83-68-41-23-19-33-58(68)70-52(49-28-14-11-15-29-49)43-45-62(75(70)81)79(71)61-44-42-51(48-26-12-10-13-27-48)69-57-32-18-22-40-67(57)82-65-38-20-16-30-53(65)55-34-24-36-59(77(4,5)6)72(55)80(63)74(61)69/h10-47H,1-9H3
• InChIKey: ADWYKVWTUCAUGS-UHFFFAOYSA-N
• XLogP: 19.88
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1073.20
LogP ≤ 5	19.88
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 24,29,34-tritert-butyl-5,53-diphenyl-13,45-dioxa-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(59),3,5,7,9,11,14,16,18,20(25),21,23,27,29,31(57),33(38),34,36,39,41,43,46,48,50,52,54,56(58)-heptacosaene?

The IUPAC name of 24,29,34-tritert-butyl-5,53-diphenyl-13,45-dioxa-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(59),3,5,7,9,11,14,16,18,20(25),21,23,27,29,31(57),33(38),34,36,39,41,43,46,48,50,52,54,56(58)-heptacosaene (CID 176832036) is 24,29,34-tritert-butyl-5,53-diphenyl-13,45-dioxa-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(59),3,5,7,9,11,14,16,18,20(25),21,23,27,29,31(57),33(38),34,36,39,41,43,46,48,50,52,54,56(58)-heptacosaene.

What is the SMILES notation for 24,29,34-tritert-butyl-5,53-diphenyl-13,45-dioxa-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(59),3,5,7,9,11,14,16,18,20(25),21,23,27,29,31(57),33(38),34,36,39,41,43,46,48,50,52,54,56(58)-heptacosaene?

The canonical SMILES for 24,29,34-tritert-butyl-5,53-diphenyl-13,45-dioxa-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(59),3,5,7,9,11,14,16,18,20(25),21,23,27,29,31(57),33(38),34,36,39,41,43,46,48,50,52,54,56(58)-heptacosaene is CC(C)(C)c1cc2c3c(c1)N1c4c(cccc4C(C)(C)C)-c4ccccc4Oc4ccccc4-c4c(-c5ccccc5)ccc(c41)B3c1ccc(-c3ccccc3)c3c1N2c1c(cccc1C(C)(C)C)-c1ccccc1Oc1ccccc1-3.

What is the InChIKey of 24,29,34-tritert-butyl-5,53-diphenyl-13,45-dioxa-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(59),3,5,7,9,11,14,16,18,20(25),21,23,27,29,31(57),33(38),34,36,39,41,43,46,48,50,52,54,56(58)-heptacosaene?

The InChIKey is ADWYKVWTUCAUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H65BN2O2/c1-76(2,3)50-46-63-71-64(47-50)81-73-56(35-25-37-60(73)78(7,8)9)54-31-17-21-39-66(54)83-68-41-23-19-33-58(68)70-52(49-28-14-11-15-29-49)43-45-62(75(70)81)79(71)61-44-42-51(48-26-12-10-13-27-48)69-57-32-18-22-40-67(57)82-65-38-20-16-30-53(65)55-34-24-36-59(77(4,5)6)72(55)80(63)74(61)69/h10-47H,1-9H3.

What are the key properties of 24,29,34-tritert-butyl-5,53-diphenyl-13,45-dioxa-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(59),3,5,7,9,11,14,16,18,20(25),21,23,27,29,31(57),33(38),34,36,39,41,43,46,48,50,52,54,56(58)-heptacosaene?

24,29,34-tritert-butyl-5,53-diphenyl-13,45-dioxa-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(59),3,5,7,9,11,14,16,18,20(25),21,23,27,29,31(57),33(38),34,36,39,41,43,46,48,50,52,54,56(58)-heptacosaene has a molecular weight of 1073.20 g/mol, XLogP of 19.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 24,29,34-tritert-butyl-5,53-diphenyl-13,45-dioxa-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(59),3,5,7,9,11,14,16,18,20(25),21,23,27,29,31(57),33(38),34,36,39,41,43,46,48,50,52,54,56(58)-heptacosaene is sourced from PubChem (CID 176832036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).