11-[3-[2-[5-(2,6-diphenylpyrimidin-4-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-6-phenylpyrimidin-4-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

C92H59BN8 — CID 155786058

About 11-[3-[2-[5-(2,6-diphenylpyrimidin-4-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-6-phenylpyrimidin-4-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

11-[3-[2-[5-(2,6-diphenylpyrimidin-4-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-6-phenylpyrimidin-4-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 155786058) has the molecular formula C92H59BN8 and a molecular weight of 1287.35 g/mol. Its IUPAC name is 11-[3-[2-[5-(2,6-diphenylpyrimidin-4-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-6-phenylpyrimidin-4-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: 11-[3-[2-[5-(2,6-diphenylpyrimidin-4-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-6-phenylpyrimidin-4-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: 155786058
• Molecular Formula: C92H59BN8
• Molecular Weight: 1287.35 g/mol
• Exact Mass: 1286.50
• IUPAC Name: 11-[3-[2-[5-(2,6-diphenylpyrimidin-4-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-6-phenylpyrimidin-4-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)cc(-c5cccc(-c6cc7c8c(c6)N(c6ccccc6)c6ccccc6B8c6ccccc6N7c6ccccc6)c5)n4)c3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C92H59BN8/c1-7-28-60(29-8-1)77-57-80(95-91(94-77)62-32-11-3-12-33-62)65-50-51-83(101-82-47-24-20-43-71(82)73-56-72-70-42-19-23-46-81(70)98(86(72)59-87(73)101)67-36-13-4-14-37-67)74(53-65)92-96-78(61-30-9-2-10-31-61)58-79(97-92)64-35-27-34-63(52-64)66-54-88-90-89(55-66)100(69-40-17-6-18-41-69)85-49-26-22-45-76(85)93(90)75-44-21-25-48-84(75)99(88)68-38-15-5-16-39-68/h1-59H
• InChIKey: LGLHAAXDXQGXIA-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 11-[3-[2-[5-(2,6-diphenylpyrimidin-4-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-6-phenylpyrimidin-4-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 11-[3-[2-[5-(2,6-diphenylpyrimidin-4-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-6-phenylpyrimidin-4-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 155786058) is 11-[3-[2-[5-(2,6-diphenylpyrimidin-4-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-6-phenylpyrimidin-4-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 11-[3-[2-[5-(2,6-diphenylpyrimidin-4-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-6-phenylpyrimidin-4-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 11-[3-[2-[5-(2,6-diphenylpyrimidin-4-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-6-phenylpyrimidin-4-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)cc(-c5cccc(-c6cc7c8c(c6)N(c6ccccc6)c6ccccc6B8c6ccccc6N7c6ccccc6)c5)n4)c3)nc(-c3ccccc3)n2)cc1.

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

What are the key properties of 11-[3-[2-[5-(2,6-diphenylpyrimidin-4-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-6-phenylpyrimidin-4-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?

11-[3-[2-[5-(2,6-diphenylpyrimidin-4-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-6-phenylpyrimidin-4-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 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 11-[3-[2-[5-(2,6-diphenylpyrimidin-4-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-6-phenylpyrimidin-4-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 155786058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).