8-[4-[3-[2-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylpyrimidin-4-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

C91H59BN8 — CID 155785211

About 8-[4-[3-[2-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylpyrimidin-4-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-[2-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylpyrimidin-4-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 155785211) has the molecular formula C91H59BN8 and a molecular weight of 1275.34 g/mol. Its IUPAC name is 8-[4-[3-[2-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylpyrimidin-4-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-[2-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylpyrimidin-4-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: 155785211
• Molecular Formula: C91H59BN8
• Molecular Weight: 1275.34 g/mol
• Exact Mass: 1274.50
• IUPAC Name: 8-[4-[3-[2-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylpyrimidin-4-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(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2nc(-c3ccccc3)cc(-c3cccc(-c4ccc(N5c6ccccc6B6c7ccccc7N(c7ccccc7)c7cccc5c76)cc4)c3)n2)cc1
• InChI: InChI=1S/C91H59BN8/c1-7-25-60(26-8-1)67-47-52-80-73(56-67)74-57-68(61-27-9-2-10-28-61)48-53-81(74)100(80)82-54-49-70(90-96-88(64-31-13-4-14-32-64)95-89(97-90)65-33-15-5-16-34-65)58-75(82)91-93-78(63-29-11-3-12-30-63)59-79(94-91)69-36-23-35-66(55-69)62-45-50-72(51-46-62)99-84-42-22-20-40-77(84)92-76-39-19-21-41-83(76)98(71-37-17-6-18-38-71)85-43-24-44-86(99)87(85)92/h1-59H
• InChIKey: KIPILFSBIWZYPK-UHFFFAOYSA-N
• XLogP: 20.84
• TPSA: 75.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1275.34
LogP ≤ 5	20.84
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-[2-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylpyrimidin-4-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-[2-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylpyrimidin-4-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 155785211) is 8-[4-[3-[2-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylpyrimidin-4-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-[2-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylpyrimidin-4-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-[2-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylpyrimidin-4-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(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2nc(-c3ccccc3)cc(-c3cccc(-c4ccc(N5c6ccccc6B6c7ccccc7N(c7ccccc7)c7cccc5c76)cc4)c3)n2)cc1.

What is the InChIKey of 8-[4-[3-[2-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylpyrimidin-4-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 KIPILFSBIWZYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H59BN8/c1-7-25-60(26-8-1)67-47-52-80-73(56-67)74-57-68(61-27-9-2-10-28-61)48-53-81(74)100(80)82-54-49-70(90-96-88(64-31-13-4-14-32-64)95-89(97-90)65-33-15-5-16-34-65)58-75(82)91-93-78(63-29-11-3-12-30-63)59-79(94-91)69-36-23-35-66(55-69)62-45-50-72(51-46-62)99-84-42-22-20-40-77(84)92-76-39-19-21-41-83(76)98(71-37-17-6-18-38-71)85-43-24-44-86(99)87(85)92/h1-59H.

What are the key properties of 8-[4-[3-[2-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylpyrimidin-4-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-[2-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylpyrimidin-4-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 1275.34 g/mol, XLogP of 20.84, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[3-[2-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylpyrimidin-4-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 155785211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).