5-[4-(4,6-diphenylpyrimidin-2-yl)-2-[4-phenyl-6-[3-[3-(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-nonaen-8-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-c]carbazole

C85H53BN8O — CID 155785828

About 5-[4-(4,6-diphenylpyrimidin-2-yl)-2-[4-phenyl-6-[3-[3-(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-nonaen-8-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-c]carbazole

5-[4-(4,6-diphenylpyrimidin-2-yl)-2-[4-phenyl-6-[3-[3-(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-nonaen-8-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-c]carbazole (PubChem CID 155785828) has the molecular formula C85H53BN8O and a molecular weight of 1213.23 g/mol. Its IUPAC name is 5-[4-(4,6-diphenylpyrimidin-2-yl)-2-[4-phenyl-6-[3-[3-(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-nonaen-8-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-c]carbazole.

Molecular Properties

• Compound Name: 5-[4-(4,6-diphenylpyrimidin-2-yl)-2-[4-phenyl-6-[3-[3-(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-nonaen-8-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-c]carbazole
• PubChem CID: 155785828
• Molecular Formula: C85H53BN8O
• Molecular Weight: 1213.23 g/mol
• Exact Mass: 1212.44
• IUPAC Name: 5-[4-(4,6-diphenylpyrimidin-2-yl)-2-[4-phenyl-6-[3-[3-(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-nonaen-8-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-c]carbazole
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c6oc7ccccc7c6ccc54)c(-c4nc(-c5ccccc5)nc(-c5cccc(-c6cccc(N7c8ccccc8B8c9ccccc9N(c9ccccc9)c9cccc7c98)c6)c5)n4)c3)n2)cc1
• InChI: InChI=1S/C85H53BN8O/c1-5-24-54(25-6-1)69-53-70(55-26-7-2-8-27-55)88-83(87-69)60-46-48-72(94-71-40-17-13-37-65(71)79-75(94)49-47-64-63-36-14-20-45-78(63)95-81(64)79)66(52-60)85-90-82(56-28-9-3-10-29-56)89-84(91-85)59-32-21-30-57(50-59)58-31-22-35-62(51-58)93-74-42-19-16-39-68(74)86-67-38-15-18-41-73(67)92(61-33-11-4-12-34-61)76-43-23-44-77(93)80(76)86/h1-53H
• InChIKey: CZJSQXHKRKHEPT-UHFFFAOYSA-N
• XLogP: 19.41
• TPSA: 89.00 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1213.23
LogP ≤ 5	19.41
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 5-[4-(4,6-diphenylpyrimidin-2-yl)-2-[4-phenyl-6-[3-[3-(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-nonaen-8-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-c]carbazole?

The IUPAC name of 5-[4-(4,6-diphenylpyrimidin-2-yl)-2-[4-phenyl-6-[3-[3-(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-nonaen-8-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-c]carbazole (CID 155785828) is 5-[4-(4,6-diphenylpyrimidin-2-yl)-2-[4-phenyl-6-[3-[3-(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-nonaen-8-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-c]carbazole.

What is the SMILES notation for 5-[4-(4,6-diphenylpyrimidin-2-yl)-2-[4-phenyl-6-[3-[3-(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-nonaen-8-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-c]carbazole?

The canonical SMILES for 5-[4-(4,6-diphenylpyrimidin-2-yl)-2-[4-phenyl-6-[3-[3-(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-nonaen-8-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-c]carbazole is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c6oc7ccccc7c6ccc54)c(-c4nc(-c5ccccc5)nc(-c5cccc(-c6cccc(N7c8ccccc8B8c9ccccc9N(c9ccccc9)c9cccc7c98)c6)c5)n4)c3)n2)cc1.

What is the InChIKey of 5-[4-(4,6-diphenylpyrimidin-2-yl)-2-[4-phenyl-6-[3-[3-(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-nonaen-8-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-c]carbazole?

The InChIKey is CZJSQXHKRKHEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H53BN8O/c1-5-24-54(25-6-1)69-53-70(55-26-7-2-8-27-55)88-83(87-69)60-46-48-72(94-71-40-17-13-37-65(71)79-75(94)49-47-64-63-36-14-20-45-78(63)95-81(64)79)66(52-60)85-90-82(56-28-9-3-10-29-56)89-84(91-85)59-32-21-30-57(50-59)58-31-22-35-62(51-58)93-74-42-19-16-39-68(74)86-67-38-15-18-41-73(67)92(61-33-11-4-12-34-61)76-43-23-44-77(93)80(76)86/h1-53H.

What are the key properties of 5-[4-(4,6-diphenylpyrimidin-2-yl)-2-[4-phenyl-6-[3-[3-(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-nonaen-8-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-c]carbazole?

5-[4-(4,6-diphenylpyrimidin-2-yl)-2-[4-phenyl-6-[3-[3-(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-nonaen-8-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-c]carbazole has a molecular weight of 1213.23 g/mol, XLogP of 19.41, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(4,6-diphenylpyrimidin-2-yl)-2-[4-phenyl-6-[3-[3-(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-nonaen-8-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-c]carbazole is sourced from PubChem (CID 155785828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).