8-[4-[3-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]phenyl]-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

C92H59BN8 — CID 155785246

About 8-[4-[3-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]phenyl]-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

8-[4-[3-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]phenyl]-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 155785246) has the molecular formula C92H59BN8 and a molecular weight of 1287.35 g/mol. Its IUPAC name is 8-[4-[3-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]phenyl]-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 8-[4-[3-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]phenyl]-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• PubChem CID: 155785246
• Molecular Formula: C92H59BN8
• Molecular Weight: 1287.35 g/mol
• Exact Mass: 1286.50
• IUPAC Name: 8-[4-[3-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]phenyl]-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• SMILES: c1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5cc6c7ccccc7n(-c7ccccc7)c6cc54)c(-c4cc(-c5ccccc5)nc(-c5cccc(-c6ccc(N7c8ccccc8B8c9ccccc9N(c9ccccc9)c9cccc7c98)cc6)c5)n4)c3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C92H59BN8/c1-6-26-61(27-7-1)77-57-79(96-91(94-77)63-30-10-3-11-31-63)65-50-53-83(101-82-43-21-17-39-71(82)73-56-72-70-38-16-20-42-81(70)98(88(72)59-89(73)101)67-34-12-4-13-35-67)74(55-65)80-58-78(62-28-8-2-9-29-62)95-92(97-80)66-33-24-32-64(54-66)60-48-51-69(52-49-60)100-85-45-23-19-41-76(85)93-75-40-18-22-44-84(75)99(68-36-14-5-15-37-68)86-46-25-47-87(100)90(86)93/h1-59H
• InChIKey: QTCKYINJGRQYLR-UHFFFAOYSA-N
• XLogP: 21.21
• TPSA: 67.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1287.35
LogP ≤ 5	21.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[4-[3-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]phenyl]-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 8-[4-[3-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]phenyl]-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 155785246) is 8-[4-[3-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]phenyl]-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 8-[4-[3-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]phenyl]-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 8-[4-[3-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]phenyl]-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is c1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5cc6c7ccccc7n(-c7ccccc7)c6cc54)c(-c4cc(-c5ccccc5)nc(-c5cccc(-c6ccc(N7c8ccccc8B8c9ccccc9N(c9ccccc9)c9cccc7c98)cc6)c5)n4)c3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 8-[4-[3-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]phenyl]-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The InChIKey is QTCKYINJGRQYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H59BN8/c1-6-26-61(27-7-1)77-57-79(96-91(94-77)63-30-10-3-11-31-63)65-50-53-83(101-82-43-21-17-39-71(82)73-56-72-70-38-16-20-42-81(70)98(88(72)59-89(73)101)67-34-12-4-13-35-67)74(55-65)80-58-78(62-28-8-2-9-29-62)95-92(97-80)66-33-24-32-64(54-66)60-48-51-69(52-49-60)100-85-45-23-19-41-76(85)93-75-40-18-22-44-84(75)99(68-36-14-5-15-37-68)86-46-25-47-87(100)90(86)93/h1-59H.

What are the key properties of 8-[4-[3-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]phenyl]-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

8-[4-[3-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]phenyl]-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 1287.35 g/mol, XLogP of 21.21, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[3-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]phenyl]-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 155785246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).