11-dibenzofuran-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-dibenzothiophen-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;5-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-1,2-diphenylindole;2-[4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-1-phenylindole

C136H82B4N2O9S — CID 157464762

About 11-dibenzofuran-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-dibenzothiophen-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;5-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-1,2-diphenylindole;2-[4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-1-phenylindole

11-dibenzofuran-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-dibenzothiophen-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;5-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-1,2-diphenylindole;2-[4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-1-phenylindole (PubChem CID 157464762) has the molecular formula C136H82B4N2O9S and a molecular weight of 1963.47 g/mol. Its IUPAC name is 11-dibenzofuran-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-dibenzothiophen-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;5-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-1,2-diphenylindole;2-[4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-1-phenylindole.

Molecular Properties

• Compound Name: 11-dibenzofuran-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-dibenzothiophen-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;5-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-1,2-diphenylindole;2-[4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-1-phenylindole
• PubChem CID: 157464762
• Molecular Formula: C136H82B4N2O9S
• Molecular Weight: 1963.47 g/mol
• Exact Mass: 1962.61
• IUPAC Name: 11-dibenzofuran-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-dibenzothiophen-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;5-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-1,2-diphenylindole;2-[4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-1-phenylindole
• SMILES: c1ccc(-c2cc3cc(-c4cc5c6c(c4)Oc4ccccc4B6c4ccccc4O5)ccc3n2-c2ccccc2)cc1.c1ccc(-n2c(-c3ccc(-c4cc5c6c(c4)Oc4ccccc4B6c4ccccc4O5)cc3)cc3ccccc32)cc1.c1ccc2c(c1)Oc1cc(-c3cccc4c3oc3ccccc34)cc3c1B2c1ccccc1O3.c1ccc2c(c1)Oc1cc(-c3cccc4c3sc3ccccc34)cc3c1B2c1ccccc1O3
• InChI: InChI=1S/2C38H24BNO2.C30H17BO3.C30H17BO2S/c1-3-11-25(12-4-1)33-22-28-21-26(19-20-32(28)40(33)29-13-5-2-6-14-29)27-23-36-38-37(24-27)42-35-18-10-8-16-31(35)39(38)30-15-7-9-17-34(30)41-36;1-2-11-29(12-3-1)40-32-15-7-4-10-27(32)22-33(40)26-20-18-25(19-21-26)28-23-36-38-37(24-28)42-35-17-9-6-14-31(35)39(38)30-13-5-8-16-34(30)41-36;1-4-13-24-20(8-1)21-10-7-9-19(30(21)34-24)18-16-27-29-28(17-18)33-26-15-6-3-12-23(26)31(29)22-11-2-5-14-25(22)32-27;1-6-15-28-20(8-1)21-10-7-9-19(30(21)34-28)18-16-26-29-27(17-18)33-25-14-5-3-12-23(25)31(29)22-11-2-4-13-24(22)32-26/h2*1-24H;2*1-17H
• InChIKey: BUIMUCOFCHWHOG-UHFFFAOYSA-N
• XLogP: 27.81
• TPSA: 96.84 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1963.47
LogP ≤ 5	27.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-dibenzofuran-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-dibenzothiophen-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;5-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-1,2-diphenylindole;2-[4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-1-phenylindole?

The IUPAC name of 11-dibenzofuran-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-dibenzothiophen-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;5-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-1,2-diphenylindole;2-[4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-1-phenylindole (CID 157464762) is 11-dibenzofuran-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-dibenzothiophen-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;5-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-1,2-diphenylindole;2-[4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-1-phenylindole.

What is the SMILES notation for 11-dibenzofuran-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-dibenzothiophen-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;5-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-1,2-diphenylindole;2-[4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-1-phenylindole?

The canonical SMILES for 11-dibenzofuran-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-dibenzothiophen-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;5-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-1,2-diphenylindole;2-[4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-1-phenylindole is c1ccc(-c2cc3cc(-c4cc5c6c(c4)Oc4ccccc4B6c4ccccc4O5)ccc3n2-c2ccccc2)cc1.c1ccc(-n2c(-c3ccc(-c4cc5c6c(c4)Oc4ccccc4B6c4ccccc4O5)cc3)cc3ccccc32)cc1.c1ccc2c(c1)Oc1cc(-c3cccc4c3oc3ccccc34)cc3c1B2c1ccccc1O3.c1ccc2c(c1)Oc1cc(-c3cccc4c3sc3ccccc34)cc3c1B2c1ccccc1O3.

What is the InChIKey of 11-dibenzofuran-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-dibenzothiophen-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;5-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-1,2-diphenylindole;2-[4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-1-phenylindole?

The InChIKey is BUIMUCOFCHWHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C38H24BNO2.C30H17BO3.C30H17BO2S/c1-3-11-25(12-4-1)33-22-28-21-26(19-20-32(28)40(33)29-13-5-2-6-14-29)27-23-36-38-37(24-27)42-35-18-10-8-16-31(35)39(38)30-15-7-9-17-34(30)41-36;1-2-11-29(12-3-1)40-32-15-7-4-10-27(32)22-33(40)26-20-18-25(19-21-26)28-23-36-38-37(24-28)42-35-17-9-6-14-31(35)39(38)30-13-5-8-16-34(30)41-36;1-4-13-24-20(8-1)21-10-7-9-19(30(21)34-24)18-16-27-29-28(17-18)33-26-15-6-3-12-23(26)31(29)22-11-2-5-14-25(22)32-27;1-6-15-28-20(8-1)21-10-7-9-19(30(21)34-28)18-16-26-29-27(17-18)33-25-14-5-3-12-23(25)31(29)22-11-2-4-13-24(22)32-26/h2*1-24H;2*1-17H.

What are the key properties of 11-dibenzofuran-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-dibenzothiophen-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;5-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-1,2-diphenylindole;2-[4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-1-phenylindole?

11-dibenzofuran-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-dibenzothiophen-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;5-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-1,2-diphenylindole;2-[4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-1-phenylindole has a molecular weight of 1963.47 g/mol, XLogP of 27.81, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 11-dibenzofuran-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-dibenzothiophen-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;5-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-1,2-diphenylindole;2-[4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-1-phenylindole is sourced from PubChem (CID 157464762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).