5-[2-[2-[3-(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-nonaen-10-yl)phenyl]-6-phenylpyrimidin-4-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole

C85H53BN8O — CID 155785231

About 5-[2-[2-[3-(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-nonaen-10-yl)phenyl]-6-phenylpyrimidin-4-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole

5-[2-[2-[3-(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-nonaen-10-yl)phenyl]-6-phenylpyrimidin-4-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole (PubChem CID 155785231) has the molecular formula C85H53BN8O and a molecular weight of 1213.23 g/mol. Its IUPAC name is 5-[2-[2-[3-(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-nonaen-10-yl)phenyl]-6-phenylpyrimidin-4-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole.

Molecular Properties

• Compound Name: 5-[2-[2-[3-(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-nonaen-10-yl)phenyl]-6-phenylpyrimidin-4-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole
• PubChem CID: 155785231
• Molecular Formula: C85H53BN8O
• Molecular Weight: 1213.23 g/mol
• Exact Mass: 1212.44
• IUPAC Name: 5-[2-[2-[3-(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-nonaen-10-yl)phenyl]-6-phenylpyrimidin-4-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole
• SMILES: c1ccc(-c2cc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3-n3c4ccccc4c4c5oc6ccccc6c5ccc43)nc(-c3cccc(-c4ccc5c6c4N(c4ccccc4)c4ccccc4B6c4ccccc4N5c4ccccc4)c3)n2)cc1
• InChI: InChI=1S/C85H53BN8O/c1-6-25-54(26-7-1)69-53-70(88-84(87-69)58-32-24-31-57(51-58)62-46-50-76-79-80(62)93(61-35-14-5-15-36-61)74-43-22-19-40-68(74)86(79)67-39-18-21-42-73(67)92(76)60-33-12-4-13-34-60)66-52-59(85-90-82(55-27-8-2-9-28-55)89-83(91-85)56-29-10-3-11-30-56)45-48-72(66)94-71-41-20-16-38-65(71)78-75(94)49-47-64-63-37-17-23-44-77(63)95-81(64)78/h1-53H
• InChIKey: HXVBXDYJXLHOTC-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-[2-[2-[3-(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-nonaen-10-yl)phenyl]-6-phenylpyrimidin-4-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole?

The IUPAC name of 5-[2-[2-[3-(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-nonaen-10-yl)phenyl]-6-phenylpyrimidin-4-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole (CID 155785231) is 5-[2-[2-[3-(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-nonaen-10-yl)phenyl]-6-phenylpyrimidin-4-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole.

What is the SMILES notation for 5-[2-[2-[3-(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-nonaen-10-yl)phenyl]-6-phenylpyrimidin-4-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole?

The canonical SMILES for 5-[2-[2-[3-(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-nonaen-10-yl)phenyl]-6-phenylpyrimidin-4-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole is c1ccc(-c2cc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3-n3c4ccccc4c4c5oc6ccccc6c5ccc43)nc(-c3cccc(-c4ccc5c6c4N(c4ccccc4)c4ccccc4B6c4ccccc4N5c4ccccc4)c3)n2)cc1.

What is the InChIKey of 5-[2-[2-[3-(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-nonaen-10-yl)phenyl]-6-phenylpyrimidin-4-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole?

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

What are the key properties of 5-[2-[2-[3-(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-nonaen-10-yl)phenyl]-6-phenylpyrimidin-4-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole?

5-[2-[2-[3-(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-nonaen-10-yl)phenyl]-6-phenylpyrimidin-4-yl]-4-(4,6-diphenyl-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-[2-[2-[3-(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-nonaen-10-yl)phenyl]-6-phenylpyrimidin-4-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole is sourced from PubChem (CID 155785231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).