5-[5,17-diphenyl-8,14-bis(8-phenyldibenzofuran-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-[1]benzofuro[3,2-c]carbazole

C84H50BN3O3 — CID 171416579

About 5-[5,17-diphenyl-8,14-bis(8-phenyldibenzofuran-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-[1]benzofuro[3,2-c]carbazole

5-[5,17-diphenyl-8,14-bis(8-phenyldibenzofuran-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-[1]benzofuro[3,2-c]carbazole (PubChem CID 171416579) has the molecular formula C84H50BN3O3 and a molecular weight of 1160.15 g/mol. Its IUPAC name is 5-[5,17-diphenyl-8,14-bis(8-phenyldibenzofuran-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-[1]benzofuro[3,2-c]carbazole.

Molecular Properties

• Compound Name: 5-[5,17-diphenyl-8,14-bis(8-phenyldibenzofuran-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-[1]benzofuro[3,2-c]carbazole
• PubChem CID: 171416579
• Molecular Formula: C84H50BN3O3
• Molecular Weight: 1160.15 g/mol
• Exact Mass: 1159.39
• IUPAC Name: 5-[5,17-diphenyl-8,14-bis(8-phenyldibenzofuran-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-[1]benzofuro[3,2-c]carbazole
• SMILES: c1ccc(-c2ccc3c(c2)N(c2cccc4oc5ccc(-c6ccccc6)cc5c24)c2cc(-n4c5ccccc5c5c6oc7ccccc7c6ccc54)cc4c2B3c2ccc(-c3ccccc3)cc2N4c2cccc3oc4ccc(-c5ccccc5)cc4c23)cc1
• InChI: InChI=1S/C84H50BN3O3/c1-5-19-51(20-6-1)55-37-43-76-63(45-55)80-68(30-17-33-78(80)89-76)87-71-47-57(53-23-9-3-10-24-53)35-40-65(71)85-66-41-36-58(54-25-11-4-12-26-54)48-72(66)88(69-31-18-34-79-81(69)64-46-56(38-44-77(64)90-79)52-21-7-2-8-22-52)74-50-59(49-73(87)83(74)85)86-67-29-15-13-28-62(67)82-70(86)42-39-61-60-27-14-16-32-75(60)91-84(61)82/h1-50H
• InChIKey: VAVFJTQDCUKXFG-UHFFFAOYSA-N
• XLogP: 21.23
• TPSA: 50.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1160.15
LogP ≤ 5	21.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5,17-diphenyl-8,14-bis(8-phenyldibenzofuran-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-[1]benzofuro[3,2-c]carbazole?

The IUPAC name of 5-[5,17-diphenyl-8,14-bis(8-phenyldibenzofuran-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-[1]benzofuro[3,2-c]carbazole (CID 171416579) is 5-[5,17-diphenyl-8,14-bis(8-phenyldibenzofuran-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-[1]benzofuro[3,2-c]carbazole.

What is the SMILES notation for 5-[5,17-diphenyl-8,14-bis(8-phenyldibenzofuran-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-[1]benzofuro[3,2-c]carbazole?

The canonical SMILES for 5-[5,17-diphenyl-8,14-bis(8-phenyldibenzofuran-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-[1]benzofuro[3,2-c]carbazole is c1ccc(-c2ccc3c(c2)N(c2cccc4oc5ccc(-c6ccccc6)cc5c24)c2cc(-n4c5ccccc5c5c6oc7ccccc7c6ccc54)cc4c2B3c2ccc(-c3ccccc3)cc2N4c2cccc3oc4ccc(-c5ccccc5)cc4c23)cc1.

What is the InChIKey of 5-[5,17-diphenyl-8,14-bis(8-phenyldibenzofuran-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-[1]benzofuro[3,2-c]carbazole?

The InChIKey is VAVFJTQDCUKXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H50BN3O3/c1-5-19-51(20-6-1)55-37-43-76-63(45-55)80-68(30-17-33-78(80)89-76)87-71-47-57(53-23-9-3-10-24-53)35-40-65(71)85-66-41-36-58(54-25-11-4-12-26-54)48-72(66)88(69-31-18-34-79-81(69)64-46-56(38-44-77(64)90-79)52-21-7-2-8-22-52)74-50-59(49-73(87)83(74)85)86-67-29-15-13-28-62(67)82-70(86)42-39-61-60-27-14-16-32-75(60)91-84(61)82/h1-50H.

What are the key properties of 5-[5,17-diphenyl-8,14-bis(8-phenyldibenzofuran-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-[1]benzofuro[3,2-c]carbazole?

5-[5,17-diphenyl-8,14-bis(8-phenyldibenzofuran-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-[1]benzofuro[3,2-c]carbazole has a molecular weight of 1160.15 g/mol, XLogP of 21.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5,17-diphenyl-8,14-bis(8-phenyldibenzofuran-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-[1]benzofuro[3,2-c]carbazole is sourced from PubChem (CID 171416579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).