10-[4-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-8,14-diphenyl-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 155785358

About 10-[4-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-8,14-diphenyl-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

10-[4-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-8,14-diphenyl-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 155785358) has the molecular formula C91H58BN9 and a molecular weight of 1288.34 g/mol. Its IUPAC name is 10-[4-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-8,14-diphenyl-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: 10-[4-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-8,14-diphenyl-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: 155785358
• Molecular Formula: C91H58BN9
• Molecular Weight: 1288.34 g/mol
• Exact Mass: 1287.49
• IUPAC Name: 10-[4-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-8,14-diphenyl-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(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccc7c8c6N(c6ccccc6)c6ccccc6B8c6ccccc6N7c6ccccc6)cc5)n4)c3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C91H58BN9/c1-7-27-60(28-8-1)76-57-77(94-88(93-76)61-29-9-2-10-30-61)64-51-53-80(101-79-44-24-20-40-70(79)72-56-71-69-39-19-23-43-78(69)98(84(71)58-85(72)101)65-33-13-4-14-34-65)73(55-64)91-96-89(62-31-11-3-12-32-62)95-90(97-91)63-49-47-59(48-50-63)68-52-54-83-86-87(68)100(67-37-17-6-18-38-67)82-46-26-22-42-75(82)92(86)74-41-21-25-45-81(74)99(83)66-35-15-5-16-36-66/h1-58H
• InChIKey: SEVYMDSLHRPDKZ-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 10-[4-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-8,14-diphenyl-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 10-[4-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-8,14-diphenyl-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 155785358) is 10-[4-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-8,14-diphenyl-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 10-[4-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-8,14-diphenyl-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 10-[4-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-8,14-diphenyl-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(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccc7c8c6N(c6ccccc6)c6ccccc6B8c6ccccc6N7c6ccccc6)cc5)n4)c3)nc(-c3ccccc3)n2)cc1.

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

What are the key properties of 10-[4-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-8,14-diphenyl-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?

10-[4-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-8,14-diphenyl-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 10-[4-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-8,14-diphenyl-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 155785358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).