8-[3-[3-[2-[2-(3-tert-butylcarbazol-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

C83H59BN8 — CID 155785286

About 8-[3-[3-[2-[2-(3-tert-butylcarbazol-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-[3-[3-[2-[2-(3-tert-butylcarbazol-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 155785286) has the molecular formula C83H59BN8 and a molecular weight of 1179.25 g/mol. Its IUPAC name is 8-[3-[3-[2-[2-(3-tert-butylcarbazol-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-[3-[3-[2-[2-(3-tert-butylcarbazol-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: 155785286
• Molecular Formula: C83H59BN8
• Molecular Weight: 1179.25 g/mol
• Exact Mass: 1178.50
• IUPAC Name: 8-[3-[3-[2-[2-(3-tert-butylcarbazol-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: CC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1nc(-c2ccccc2)cc(-c2cccc(-c3cccc(N4c5ccccc5B5c6ccccc6N(c6ccccc6)c6cccc4c65)c3)c2)n1
• InChI: InChI=1S/C83H59BN8/c1-83(2,3)61-46-48-72-65(52-61)64-37-16-19-40-71(64)92(72)73-47-45-60(81-88-79(55-27-10-5-11-28-55)87-80(89-81)56-29-12-6-13-30-56)51-66(73)82-85-69(54-25-8-4-9-26-54)53-70(86-82)59-33-22-31-57(49-59)58-32-23-36-63(50-58)91-75-42-21-18-39-68(75)84-67-38-17-20-41-74(67)90(62-34-14-7-15-35-62)76-43-24-44-77(91)78(76)84/h4-53H,1-3H3
• InChIKey: OTZWDNTYJVQUCR-UHFFFAOYSA-N
• XLogP: 18.81
• TPSA: 75.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1179.25
LogP ≤ 5	18.81
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-[3-[3-[2-[2-(3-tert-butylcarbazol-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-[3-[3-[2-[2-(3-tert-butylcarbazol-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 155785286) is 8-[3-[3-[2-[2-(3-tert-butylcarbazol-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-[3-[3-[2-[2-(3-tert-butylcarbazol-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-[3-[3-[2-[2-(3-tert-butylcarbazol-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 CC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1nc(-c2ccccc2)cc(-c2cccc(-c3cccc(N4c5ccccc5B5c6ccccc6N(c6ccccc6)c6cccc4c65)c3)c2)n1.

What is the InChIKey of 8-[3-[3-[2-[2-(3-tert-butylcarbazol-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 OTZWDNTYJVQUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H59BN8/c1-83(2,3)61-46-48-72-65(52-61)64-37-16-19-40-71(64)92(72)73-47-45-60(81-88-79(55-27-10-5-11-28-55)87-80(89-81)56-29-12-6-13-30-56)51-66(73)82-85-69(54-25-8-4-9-26-54)53-70(86-82)59-33-22-31-57(49-59)58-32-23-36-63(50-58)91-75-42-21-18-39-68(75)84-67-38-17-20-41-74(67)90(62-34-14-7-15-35-62)76-43-24-44-77(91)78(76)84/h4-53H,1-3H3.

What are the key properties of 8-[3-[3-[2-[2-(3-tert-butylcarbazol-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-[3-[3-[2-[2-(3-tert-butylcarbazol-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 1179.25 g/mol, XLogP of 18.81, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[3-[2-[2-(3-tert-butylcarbazol-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 155785286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).