4,29,54-tri(carbazol-9-yl)-22,36-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-2,4,6(59),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(58),53,55-heptacosaene

C102H62BN5O2 — CID 176832009

About 4,29,54-tri(carbazol-9-yl)-22,36-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-2,4,6(59),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(58),53,55-heptacosaene

4,29,54-tri(carbazol-9-yl)-22,36-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-2,4,6(59),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(58),53,55-heptacosaene (PubChem CID 176832009) has the molecular formula C102H62BN5O2 and a molecular weight of 1400.46 g/mol. Its IUPAC name is 4,29,54-tri(carbazol-9-yl)-22,36-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-2,4,6(59),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(58),53,55-heptacosaene.

Molecular Properties

• Compound Name: 4,29,54-tri(carbazol-9-yl)-22,36-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-2,4,6(59),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(58),53,55-heptacosaene
• PubChem CID: 176832009
• Molecular Formula: C102H62BN5O2
• Molecular Weight: 1400.46 g/mol
• Exact Mass: 1399.50
• IUPAC Name: 4,29,54-tri(carbazol-9-yl)-22,36-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-2,4,6(59),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(58),53,55-heptacosaene
• SMILES: c1ccc(-c2ccc3c(c2)-c2ccccc2Oc2ccccc2-c2cc(-n4c5ccccc5c5ccccc54)cc4c2N3c2cc(-n3c5ccccc5c5ccccc53)cc3c2B4c2cc(-n4c5ccccc5c5ccccc54)cc4c2N3c2ccc(-c3ccccc3)cc2-c2ccccc2Oc2ccccc2-4)cc1
• InChI: InChI=1S/C102H62BN5O2/c1-3-27-63(28-4-1)65-51-53-92-80(55-65)76-37-13-23-47-96(76)109-98-49-25-15-39-78(98)82-57-67(104-86-41-17-7-31-70(86)71-32-8-18-42-87(71)104)59-84-101(82)107(92)94-61-69(106-90-45-21-11-35-74(90)75-36-12-22-46-91(75)106)62-95-100(94)103(84)85-60-68(105-88-43-19-9-33-72(88)73-34-10-20-44-89(73)105)58-83-79-40-16-26-50-99(79)110-97-48-24-14-38-77(97)81-56-66(64-29-5-2-6-30-64)52-54-93(81)108(95)102(83)85/h1-62H
• InChIKey: GHWKNYDINOJUIL-UHFFFAOYSA-N
• XLogP: 25.27
• TPSA: 39.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1400.46
LogP ≤ 5	25.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,29,54-tri(carbazol-9-yl)-22,36-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-2,4,6(59),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(58),53,55-heptacosaene?

The IUPAC name of 4,29,54-tri(carbazol-9-yl)-22,36-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-2,4,6(59),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(58),53,55-heptacosaene (CID 176832009) is 4,29,54-tri(carbazol-9-yl)-22,36-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-2,4,6(59),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(58),53,55-heptacosaene.

What is the SMILES notation for 4,29,54-tri(carbazol-9-yl)-22,36-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-2,4,6(59),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(58),53,55-heptacosaene?

The canonical SMILES for 4,29,54-tri(carbazol-9-yl)-22,36-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-2,4,6(59),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(58),53,55-heptacosaene is c1ccc(-c2ccc3c(c2)-c2ccccc2Oc2ccccc2-c2cc(-n4c5ccccc5c5ccccc54)cc4c2N3c2cc(-n3c5ccccc5c5ccccc53)cc3c2B4c2cc(-n4c5ccccc5c5ccccc54)cc4c2N3c2ccc(-c3ccccc3)cc2-c2ccccc2Oc2ccccc2-4)cc1.

What is the InChIKey of 4,29,54-tri(carbazol-9-yl)-22,36-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-2,4,6(59),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(58),53,55-heptacosaene?

The InChIKey is GHWKNYDINOJUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H62BN5O2/c1-3-27-63(28-4-1)65-51-53-92-80(55-65)76-37-13-23-47-96(76)109-98-49-25-15-39-78(98)82-57-67(104-86-41-17-7-31-70(86)71-32-8-18-42-87(71)104)59-84-101(82)107(92)94-61-69(106-90-45-21-11-35-74(90)75-36-12-22-46-91(75)106)62-95-100(94)103(84)85-60-68(105-88-43-19-9-33-72(88)73-34-10-20-44-89(73)105)58-83-79-40-16-26-50-99(79)110-97-48-24-14-38-77(97)81-56-66(64-29-5-2-6-30-64)52-54-93(81)108(95)102(83)85/h1-62H.

What are the key properties of 4,29,54-tri(carbazol-9-yl)-22,36-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-2,4,6(59),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(58),53,55-heptacosaene?

4,29,54-tri(carbazol-9-yl)-22,36-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-2,4,6(59),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(58),53,55-heptacosaene has a molecular weight of 1400.46 g/mol, XLogP of 25.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4,29,54-tri(carbazol-9-yl)-22,36-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-2,4,6(59),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(58),53,55-heptacosaene is sourced from PubChem (CID 176832009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).