21,35-ditert-butyl-28-carbazol-9-yl-5,51-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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),20,22,26,28,30(55),32(37),33,35,38,40,42,44,46,48,50,52,54(56)-heptacosaene

C110H78BN5 — CID 172522453

About 21,35-ditert-butyl-28-carbazol-9-yl-5,51-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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),20,22,26,28,30(55),32(37),33,35,38,40,42,44,46,48,50,52,54(56)-heptacosaene

21,35-ditert-butyl-28-carbazol-9-yl-5,51-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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),20,22,26,28,30(55),32(37),33,35,38,40,42,44,46,48,50,52,54(56)-heptacosaene (PubChem CID 172522453) has the molecular formula C110H78BN5 and a molecular weight of 1496.78 g/mol. Its IUPAC name is 21,35-ditert-butyl-28-carbazol-9-yl-5,51-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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),20,22,26,28,30(55),32(37),33,35,38,40,42,44,46,48,50,52,54(56)-heptacosaene.

Molecular Properties

• Compound Name: 21,35-ditert-butyl-28-carbazol-9-yl-5,51-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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),20,22,26,28,30(55),32(37),33,35,38,40,42,44,46,48,50,52,54(56)-heptacosaene
• PubChem CID: 172522453
• Molecular Formula: C110H78BN5
• Molecular Weight: 1496.78 g/mol
• Exact Mass: 1495.74
• IUPAC Name: 21,35-ditert-butyl-28-carbazol-9-yl-5,51-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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),20,22,26,28,30(55),32(37),33,35,38,40,42,44,46,48,50,52,54(56)-heptacosaene
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c3c1c1ccccc1c1ccccc1c1cc(C(C)(C)C)cc(-c4ccccc4)c1n3-c1cc(-n3c4ccccc4c4ccccc43)cc3c1B2c1ccc(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c42)c2c4ccccc4c4ccccc4c4cc(C(C)(C)C)cc(-c5ccccc5)c4n-3c12
• InChI: InChI=1S/C110H78BN5/c1-109(2,3)69-61-86(67-33-9-7-10-34-67)105-88(63-69)76-41-15-13-37-72(76)74-39-17-19-49-84(74)102-98(113-94-53-29-23-45-80(94)81-46-24-30-54-95(81)113)59-57-90-107(102)115(105)100-65-71(112-92-51-27-21-43-78(92)79-44-22-28-52-93(79)112)66-101-104(100)111(90)91-58-60-99(114-96-55-31-25-47-82(96)83-48-26-32-56-97(83)114)103-85-50-20-18-40-75(85)73-38-14-16-42-77(73)89-64-70(110(4,5)6)62-87(68-35-11-8-12-36-68)106(89)116(101)108(91)103/h7-66H,1-6H3/i23D,24D,25D,26D,29D,30D,31D,32D,45D,46D,47D,48D,53D,54D,55D,56D
• InChIKey: IZWNAKMFYMARFC-IDJPWLGQSA-N
• XLogP: 27.11
• TPSA: 24.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1496.78
LogP ≤ 5	27.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21,35-ditert-butyl-28-carbazol-9-yl-5,51-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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),20,22,26,28,30(55),32(37),33,35,38,40,42,44,46,48,50,52,54(56)-heptacosaene?

The IUPAC name of 21,35-ditert-butyl-28-carbazol-9-yl-5,51-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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),20,22,26,28,30(55),32(37),33,35,38,40,42,44,46,48,50,52,54(56)-heptacosaene (CID 172522453) is 21,35-ditert-butyl-28-carbazol-9-yl-5,51-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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),20,22,26,28,30(55),32(37),33,35,38,40,42,44,46,48,50,52,54(56)-heptacosaene.

What is the SMILES notation for 21,35-ditert-butyl-28-carbazol-9-yl-5,51-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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),20,22,26,28,30(55),32(37),33,35,38,40,42,44,46,48,50,52,54(56)-heptacosaene?

The canonical SMILES for 21,35-ditert-butyl-28-carbazol-9-yl-5,51-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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),20,22,26,28,30(55),32(37),33,35,38,40,42,44,46,48,50,52,54(56)-heptacosaene is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c3c1c1ccccc1c1ccccc1c1cc(C(C)(C)C)cc(-c4ccccc4)c1n3-c1cc(-n3c4ccccc4c4ccccc43)cc3c1B2c1ccc(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c42)c2c4ccccc4c4ccccc4c4cc(C(C)(C)C)cc(-c5ccccc5)c4n-3c12.

What is the InChIKey of 21,35-ditert-butyl-28-carbazol-9-yl-5,51-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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),20,22,26,28,30(55),32(37),33,35,38,40,42,44,46,48,50,52,54(56)-heptacosaene?

The InChIKey is IZWNAKMFYMARFC-IDJPWLGQSA-N. The full InChI is InChI=1S/C110H78BN5/c1-109(2,3)69-61-86(67-33-9-7-10-34-67)105-88(63-69)76-41-15-13-37-72(76)74-39-17-19-49-84(74)102-98(113-94-53-29-23-45-80(94)81-46-24-30-54-95(81)113)59-57-90-107(102)115(105)100-65-71(112-92-51-27-21-43-78(92)79-44-22-28-52-93(79)112)66-101-104(100)111(90)91-58-60-99(114-96-55-31-25-47-82(96)83-48-26-32-56-97(83)114)103-85-50-20-18-40-75(85)73-38-14-16-42-77(73)89-64-70(110(4,5)6)62-87(68-35-11-8-12-36-68)106(89)116(101)108(91)103/h7-66H,1-6H3/i23D,24D,25D,26D,29D,30D,31D,32D,45D,46D,47D,48D,53D,54D,55D,56D.

What are the key properties of 21,35-ditert-butyl-28-carbazol-9-yl-5,51-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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),20,22,26,28,30(55),32(37),33,35,38,40,42,44,46,48,50,52,54(56)-heptacosaene?

21,35-ditert-butyl-28-carbazol-9-yl-5,51-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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),20,22,26,28,30(55),32(37),33,35,38,40,42,44,46,48,50,52,54(56)-heptacosaene has a molecular weight of 1496.78 g/mol, XLogP of 27.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 21,35-ditert-butyl-28-carbazol-9-yl-5,51-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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),20,22,26,28,30(55),32(37),33,35,38,40,42,44,46,48,50,52,54(56)-heptacosaene is sourced from PubChem (CID 172522453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).