28-carbazol-9-yl-4,11,45,52-tetraphenyl-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-2,4,6(57),7(12),8,10,13,15,17,19,21,23,26,28,30(55),32,34,36,38,40,42,44(49),45,47,50(56),51,53-heptacosaene

C90H56BN3 — CID 172522333

About 28-carbazol-9-yl-4,11,45,52-tetraphenyl-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-2,4,6(57),7(12),8,10,13,15,17,19,21,23,26,28,30(55),32,34,36,38,40,42,44(49),45,47,50(56),51,53-heptacosaene

28-carbazol-9-yl-4,11,45,52-tetraphenyl-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-2,4,6(57),7(12),8,10,13,15,17,19,21,23,26,28,30(55),32,34,36,38,40,42,44(49),45,47,50(56),51,53-heptacosaene (PubChem CID 172522333) has the molecular formula C90H56BN3 and a molecular weight of 1190.27 g/mol. Its IUPAC name is 28-carbazol-9-yl-4,11,45,52-tetraphenyl-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-2,4,6(57),7(12),8,10,13,15,17,19,21,23,26,28,30(55),32,34,36,38,40,42,44(49),45,47,50(56),51,53-heptacosaene.

Molecular Properties

• Compound Name: 28-carbazol-9-yl-4,11,45,52-tetraphenyl-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-2,4,6(57),7(12),8,10,13,15,17,19,21,23,26,28,30(55),32,34,36,38,40,42,44(49),45,47,50(56),51,53-heptacosaene
• PubChem CID: 172522333
• Molecular Formula: C90H56BN3
• Molecular Weight: 1190.27 g/mol
• Exact Mass: 1189.46
• IUPAC Name: 28-carbazol-9-yl-4,11,45,52-tetraphenyl-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-2,4,6(57),7(12),8,10,13,15,17,19,21,23,26,28,30(55),32,34,36,38,40,42,44(49),45,47,50(56),51,53-heptacosaene
• SMILES: c1ccc(-c2cc3c4c(c2)c2cccc(-c5ccccc5)c2c2ccccc2c2ccccc2n4-c2cc(-n4c5ccccc5c5ccccc54)cc4c2B3c2cc(-c3ccccc3)cc3c5cccc(-c6ccccc6)c5c5ccccc5c5ccccc5n-4c23)cc1
• InChI: InChI=1S/C90H56BN3/c1-5-27-57(28-6-1)61-51-76-74-45-25-43-64(59-31-9-3-10-32-59)86(74)72-41-15-13-35-66(72)68-37-17-23-49-82(68)93-84-55-63(92-80-47-21-19-39-70(80)71-40-20-22-48-81(71)92)56-85-88(84)91(78(53-61)89(76)93)79-54-62(58-29-7-2-8-30-58)52-77-75-46-26-44-65(60-33-11-4-12-34-60)87(75)73-42-16-14-36-67(73)69-38-18-24-50-83(69)94(85)90(77)79/h1-56H
• InChIKey: PMTMBELGMODHCZ-UHFFFAOYSA-N
• XLogP: 21.65
• TPSA: 14.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1190.27
LogP ≤ 5	21.65
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 28-carbazol-9-yl-4,11,45,52-tetraphenyl-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-2,4,6(57),7(12),8,10,13,15,17,19,21,23,26,28,30(55),32,34,36,38,40,42,44(49),45,47,50(56),51,53-heptacosaene?

The IUPAC name of 28-carbazol-9-yl-4,11,45,52-tetraphenyl-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-2,4,6(57),7(12),8,10,13,15,17,19,21,23,26,28,30(55),32,34,36,38,40,42,44(49),45,47,50(56),51,53-heptacosaene (CID 172522333) is 28-carbazol-9-yl-4,11,45,52-tetraphenyl-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-2,4,6(57),7(12),8,10,13,15,17,19,21,23,26,28,30(55),32,34,36,38,40,42,44(49),45,47,50(56),51,53-heptacosaene.

What is the SMILES notation for 28-carbazol-9-yl-4,11,45,52-tetraphenyl-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-2,4,6(57),7(12),8,10,13,15,17,19,21,23,26,28,30(55),32,34,36,38,40,42,44(49),45,47,50(56),51,53-heptacosaene?

The canonical SMILES for 28-carbazol-9-yl-4,11,45,52-tetraphenyl-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-2,4,6(57),7(12),8,10,13,15,17,19,21,23,26,28,30(55),32,34,36,38,40,42,44(49),45,47,50(56),51,53-heptacosaene is c1ccc(-c2cc3c4c(c2)c2cccc(-c5ccccc5)c2c2ccccc2c2ccccc2n4-c2cc(-n4c5ccccc5c5ccccc54)cc4c2B3c2cc(-c3ccccc3)cc3c5cccc(-c6ccccc6)c5c5ccccc5c5ccccc5n-4c23)cc1.

What is the InChIKey of 28-carbazol-9-yl-4,11,45,52-tetraphenyl-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-2,4,6(57),7(12),8,10,13,15,17,19,21,23,26,28,30(55),32,34,36,38,40,42,44(49),45,47,50(56),51,53-heptacosaene?

The InChIKey is PMTMBELGMODHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H56BN3/c1-5-27-57(28-6-1)61-51-76-74-45-25-43-64(59-31-9-3-10-32-59)86(74)72-41-15-13-35-66(72)68-37-17-23-49-82(68)93-84-55-63(92-80-47-21-19-39-70(80)71-40-20-22-48-81(71)92)56-85-88(84)91(78(53-61)89(76)93)79-54-62(58-29-7-2-8-30-58)52-77-75-46-26-44-65(60-33-11-4-12-34-60)87(75)73-42-16-14-36-67(73)69-38-18-24-50-83(69)94(85)90(77)79/h1-56H.

What are the key properties of 28-carbazol-9-yl-4,11,45,52-tetraphenyl-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-2,4,6(57),7(12),8,10,13,15,17,19,21,23,26,28,30(55),32,34,36,38,40,42,44(49),45,47,50(56),51,53-heptacosaene?

28-carbazol-9-yl-4,11,45,52-tetraphenyl-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-2,4,6(57),7(12),8,10,13,15,17,19,21,23,26,28,30(55),32,34,36,38,40,42,44(49),45,47,50(56),51,53-heptacosaene has a molecular weight of 1190.27 g/mol, XLogP of 21.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 28-carbazol-9-yl-4,11,45,52-tetraphenyl-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-2,4,6(57),7(12),8,10,13,15,17,19,21,23,26,28,30(55),32,34,36,38,40,42,44(49),45,47,50(56),51,53-heptacosaene is sourced from PubChem (CID 172522333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).