8-[3-[4-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-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

C91H58BN9 — CID 155785365

About 8-[3-[4-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-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-[3-[4-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-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 155785365) has the molecular formula C91H58BN9 and a molecular weight of 1288.34 g/mol. Its IUPAC name is 8-[3-[4-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-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-[3-[4-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-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: 155785365
• Molecular Formula: C91H58BN9
• Molecular Weight: 1288.34 g/mol
• Exact Mass: 1287.49
• IUPAC Name: 8-[3-[4-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-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(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3-n3c4ccccc4c4cc5c6ccccc6n(-c6ccccc6)c5cc43)nc(-c3ccc(-c4cccc(N5c6ccccc6B6c7ccccc7N(c7ccccc7)c7cccc5c76)c4)cc3)n2)cc1
• InChI: InChI=1S/C91H58BN9/c1-6-26-60(27-7-1)76-57-77(94-88(93-76)63-50-48-59(49-51-63)64-32-24-37-68(54-64)100-82-45-23-19-41-75(82)92-74-40-18-22-44-81(74)99(67-35-14-5-15-36-67)83-46-25-47-84(100)87(83)92)73-55-65(91-96-89(61-28-8-2-9-29-61)95-90(97-91)62-30-10-3-11-31-62)52-53-80(73)101-79-43-21-17-39-70(79)72-56-71-69-38-16-20-42-78(69)98(85(71)58-86(72)101)66-33-12-4-13-34-66/h1-58H
• InChIKey: YIEUNMRYBMICSX-UHFFFAOYSA-N
• XLogP: 20.61
• TPSA: 80.79 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1288.34
LogP ≤ 5	20.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[3-[4-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-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-[3-[4-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-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 155785365) is 8-[3-[4-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-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-[3-[4-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-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-[3-[4-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-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(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3-n3c4ccccc4c4cc5c6ccccc6n(-c6ccccc6)c5cc43)nc(-c3ccc(-c4cccc(N5c6ccccc6B6c7ccccc7N(c7ccccc7)c7cccc5c76)c4)cc3)n2)cc1.

What is the InChIKey of 8-[3-[4-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-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 YIEUNMRYBMICSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H58BN9/c1-6-26-60(27-7-1)76-57-77(94-88(93-76)63-50-48-59(49-51-63)64-32-24-37-68(54-64)100-82-45-23-19-41-75(82)92-74-40-18-22-44-81(74)99(67-35-14-5-15-36-67)83-46-25-47-84(100)87(83)92)73-55-65(91-96-89(61-28-8-2-9-29-61)95-90(97-91)62-30-10-3-11-31-62)52-53-80(73)101-79-43-21-17-39-70(79)72-56-71-69-38-16-20-42-78(69)98(85(71)58-86(72)101)66-33-12-4-13-34-66/h1-58H.

What are the key properties of 8-[3-[4-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-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-[3-[4-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-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 1288.34 g/mol, XLogP of 20.61, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[4-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-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 155785365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).