5,28,51-tritert-butyl-3,4,27,29,52,53-hexadeuterio-23,33-diphenyl-25,31-diaza-1-boratridecacyclo[28.24.1.12,6.131,50.07,12.013,18.019,24.026,55.032,37.038,43.044,49.025,57.054,56]heptapentaconta-2(57),3,5,7,9,11,13,15,17,19(24),20,22,26(55),27,29,32(37),33,35,38,40,42,44,46,48,50,52,54(56)-heptacosaene

C78H65BN2 — CID 177285532

About 5,28,51-tritert-butyl-3,4,27,29,52,53-hexadeuterio-23,33-diphenyl-25,31-diaza-1-boratridecacyclo[28.24.1.12,6.131,50.07,12.013,18.019,24.026,55.032,37.038,43.044,49.025,57.054,56]heptapentaconta-2(57),3,5,7,9,11,13,15,17,19(24),20,22,26(55),27,29,32(37),33,35,38,40,42,44,46,48,50,52,54(56)-heptacosaene

5,28,51-tritert-butyl-3,4,27,29,52,53-hexadeuterio-23,33-diphenyl-25,31-diaza-1-boratridecacyclo[28.24.1.12,6.131,50.07,12.013,18.019,24.026,55.032,37.038,43.044,49.025,57.054,56]heptapentaconta-2(57),3,5,7,9,11,13,15,17,19(24),20,22,26(55),27,29,32(37),33,35,38,40,42,44,46,48,50,52,54(56)-heptacosaene (PubChem CID 177285532) has the molecular formula C78H65BN2 and a molecular weight of 1047.24 g/mol. Its IUPAC name is 5,28,51-tritert-butyl-3,4,27,29,52,53-hexadeuterio-23,33-diphenyl-25,31-diaza-1-boratridecacyclo[28.24.1.12,6.131,50.07,12.013,18.019,24.026,55.032,37.038,43.044,49.025,57.054,56]heptapentaconta-2(57),3,5,7,9,11,13,15,17,19(24),20,22,26(55),27,29,32(37),33,35,38,40,42,44,46,48,50,52,54(56)-heptacosaene.

Molecular Properties

• Compound Name: 5,28,51-tritert-butyl-3,4,27,29,52,53-hexadeuterio-23,33-diphenyl-25,31-diaza-1-boratridecacyclo[28.24.1.12,6.131,50.07,12.013,18.019,24.026,55.032,37.038,43.044,49.025,57.054,56]heptapentaconta-2(57),3,5,7,9,11,13,15,17,19(24),20,22,26(55),27,29,32(37),33,35,38,40,42,44,46,48,50,52,54(56)-heptacosaene
• PubChem CID: 177285532
• Molecular Formula: C78H65BN2
• Molecular Weight: 1047.24 g/mol
• Exact Mass: 1046.56
• IUPAC Name: 5,28,51-tritert-butyl-3,4,27,29,52,53-hexadeuterio-23,33-diphenyl-25,31-diaza-1-boratridecacyclo[28.24.1.12,6.131,50.07,12.013,18.019,24.026,55.032,37.038,43.044,49.025,57.054,56]heptapentaconta-2(57),3,5,7,9,11,13,15,17,19(24),20,22,26(55),27,29,32(37),33,35,38,40,42,44,46,48,50,52,54(56)-heptacosaene
• SMILES: [2H]c1c2c3c(c([2H])c1C(C)(C)C)-n1c4c(-c5ccccc5)cccc4c4ccccc4c4ccccc4c4c(C(C)(C)C)c([2H])c([2H])c(c41)B3c1c([2H])c([2H])c(C(C)(C)C)c3c4ccccc4c4ccccc4c4cccc(-c5ccccc5)c4n-2c13
• InChI: InChI=1S/C78H65BN2/c1-76(2,3)50-46-67-71-68(47-50)81-73-52(49-28-14-11-15-29-49)39-25-41-62(73)58-35-19-17-31-54(58)56-33-21-23-37-60(56)70-64(78(7,8)9)43-45-66(75(70)81)79(71)65-44-42-63(77(4,5)6)69-59-36-22-20-32-55(59)53-30-16-18-34-57(53)61-40-24-38-51(48-26-12-10-13-27-48)72(61)80(67)74(65)69/h10-47H,1-9H3/i42D,43D,44D,45D,46D,47D
• InChIKey: HGPOXQXMIKBZAY-CQOFBSLWSA-N
• XLogP: 19.11
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1047.24
LogP ≤ 5	19.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,28,51-tritert-butyl-3,4,27,29,52,53-hexadeuterio-23,33-diphenyl-25,31-diaza-1-boratridecacyclo[28.24.1.12,6.131,50.07,12.013,18.019,24.026,55.032,37.038,43.044,49.025,57.054,56]heptapentaconta-2(57),3,5,7,9,11,13,15,17,19(24),20,22,26(55),27,29,32(37),33,35,38,40,42,44,46,48,50,52,54(56)-heptacosaene?

The IUPAC name of 5,28,51-tritert-butyl-3,4,27,29,52,53-hexadeuterio-23,33-diphenyl-25,31-diaza-1-boratridecacyclo[28.24.1.12,6.131,50.07,12.013,18.019,24.026,55.032,37.038,43.044,49.025,57.054,56]heptapentaconta-2(57),3,5,7,9,11,13,15,17,19(24),20,22,26(55),27,29,32(37),33,35,38,40,42,44,46,48,50,52,54(56)-heptacosaene (CID 177285532) is 5,28,51-tritert-butyl-3,4,27,29,52,53-hexadeuterio-23,33-diphenyl-25,31-diaza-1-boratridecacyclo[28.24.1.12,6.131,50.07,12.013,18.019,24.026,55.032,37.038,43.044,49.025,57.054,56]heptapentaconta-2(57),3,5,7,9,11,13,15,17,19(24),20,22,26(55),27,29,32(37),33,35,38,40,42,44,46,48,50,52,54(56)-heptacosaene.

What is the SMILES notation for 5,28,51-tritert-butyl-3,4,27,29,52,53-hexadeuterio-23,33-diphenyl-25,31-diaza-1-boratridecacyclo[28.24.1.12,6.131,50.07,12.013,18.019,24.026,55.032,37.038,43.044,49.025,57.054,56]heptapentaconta-2(57),3,5,7,9,11,13,15,17,19(24),20,22,26(55),27,29,32(37),33,35,38,40,42,44,46,48,50,52,54(56)-heptacosaene?

The canonical SMILES for 5,28,51-tritert-butyl-3,4,27,29,52,53-hexadeuterio-23,33-diphenyl-25,31-diaza-1-boratridecacyclo[28.24.1.12,6.131,50.07,12.013,18.019,24.026,55.032,37.038,43.044,49.025,57.054,56]heptapentaconta-2(57),3,5,7,9,11,13,15,17,19(24),20,22,26(55),27,29,32(37),33,35,38,40,42,44,46,48,50,52,54(56)-heptacosaene is [2H]c1c2c3c(c([2H])c1C(C)(C)C)-n1c4c(-c5ccccc5)cccc4c4ccccc4c4ccccc4c4c(C(C)(C)C)c([2H])c([2H])c(c41)B3c1c([2H])c([2H])c(C(C)(C)C)c3c4ccccc4c4ccccc4c4cccc(-c5ccccc5)c4n-2c13.

What is the InChIKey of 5,28,51-tritert-butyl-3,4,27,29,52,53-hexadeuterio-23,33-diphenyl-25,31-diaza-1-boratridecacyclo[28.24.1.12,6.131,50.07,12.013,18.019,24.026,55.032,37.038,43.044,49.025,57.054,56]heptapentaconta-2(57),3,5,7,9,11,13,15,17,19(24),20,22,26(55),27,29,32(37),33,35,38,40,42,44,46,48,50,52,54(56)-heptacosaene?

The InChIKey is HGPOXQXMIKBZAY-CQOFBSLWSA-N. The full InChI is InChI=1S/C78H65BN2/c1-76(2,3)50-46-67-71-68(47-50)81-73-52(49-28-14-11-15-29-49)39-25-41-62(73)58-35-19-17-31-54(58)56-33-21-23-37-60(56)70-64(78(7,8)9)43-45-66(75(70)81)79(71)65-44-42-63(77(4,5)6)69-59-36-22-20-32-55(59)53-30-16-18-34-57(53)61-40-24-38-51(48-26-12-10-13-27-48)72(61)80(67)74(65)69/h10-47H,1-9H3/i42D,43D,44D,45D,46D,47D.

What are the key properties of 5,28,51-tritert-butyl-3,4,27,29,52,53-hexadeuterio-23,33-diphenyl-25,31-diaza-1-boratridecacyclo[28.24.1.12,6.131,50.07,12.013,18.019,24.026,55.032,37.038,43.044,49.025,57.054,56]heptapentaconta-2(57),3,5,7,9,11,13,15,17,19(24),20,22,26(55),27,29,32(37),33,35,38,40,42,44,46,48,50,52,54(56)-heptacosaene?

5,28,51-tritert-butyl-3,4,27,29,52,53-hexadeuterio-23,33-diphenyl-25,31-diaza-1-boratridecacyclo[28.24.1.12,6.131,50.07,12.013,18.019,24.026,55.032,37.038,43.044,49.025,57.054,56]heptapentaconta-2(57),3,5,7,9,11,13,15,17,19(24),20,22,26(55),27,29,32(37),33,35,38,40,42,44,46,48,50,52,54(56)-heptacosaene has a molecular weight of 1047.24 g/mol, XLogP of 19.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5,28,51-tritert-butyl-3,4,27,29,52,53-hexadeuterio-23,33-diphenyl-25,31-diaza-1-boratridecacyclo[28.24.1.12,6.131,50.07,12.013,18.019,24.026,55.032,37.038,43.044,49.025,57.054,56]heptapentaconta-2(57),3,5,7,9,11,13,15,17,19(24),20,22,26(55),27,29,32(37),33,35,38,40,42,44,46,48,50,52,54(56)-heptacosaene is sourced from PubChem (CID 177285532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).