3-(4-dibenzofuran-1-ylphenyl)-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-nonaene;3-(4-dibenzothiophen-2-ylphenyl)-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-nonaene;8,14-diphenyl-3-[4-(9-phenylcarbazol-2-yl)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

C150H98B3N7OS — CID 157103234

About 3-(4-dibenzofuran-1-ylphenyl)-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-nonaene;3-(4-dibenzothiophen-2-ylphenyl)-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-nonaene;8,14-diphenyl-3-[4-(9-phenylcarbazol-2-yl)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

3-(4-dibenzofuran-1-ylphenyl)-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-nonaene;3-(4-dibenzothiophen-2-ylphenyl)-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-nonaene;8,14-diphenyl-3-[4-(9-phenylcarbazol-2-yl)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 157103234) has the molecular formula C150H98B3N7OS and a molecular weight of 2078.98 g/mol. Its IUPAC name is 3-(4-dibenzofuran-1-ylphenyl)-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-nonaene;3-(4-dibenzothiophen-2-ylphenyl)-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-nonaene;8,14-diphenyl-3-[4-(9-phenylcarbazol-2-yl)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: 3-(4-dibenzofuran-1-ylphenyl)-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-nonaene;3-(4-dibenzothiophen-2-ylphenyl)-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-nonaene;8,14-diphenyl-3-[4-(9-phenylcarbazol-2-yl)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: 157103234
• Molecular Formula: C150H98B3N7OS
• Molecular Weight: 2078.98 g/mol
• Exact Mass: 2077.78
• IUPAC Name: 3-(4-dibenzofuran-1-ylphenyl)-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-nonaene;3-(4-dibenzothiophen-2-ylphenyl)-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-nonaene;8,14-diphenyl-3-[4-(9-phenylcarbazol-2-yl)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: c1ccc(N2c3ccccc3B3c4c(-c5ccc(-c6ccc7c8ccccc8n(-c8ccccc8)c7c6)cc5)cccc4N(c4ccccc4)c4cccc2c43)cc1.c1ccc(N2c3ccccc3B3c4c(-c5ccc(-c6ccc7sc8ccccc8c7c6)cc5)cccc4N(c4ccccc4)c4cccc2c43)cc1.c1ccc(N2c3ccccc3B3c4c(-c5ccc(-c6cccc7oc8ccccc8c67)cc5)cccc4N(c4ccccc4)c4cccc2c43)cc1
• InChI: InChI=1S/C54H36BN3.C48H31BN2O.C48H31BN2S/c1-4-16-40(17-5-1)56-47-25-12-10-22-44(47)45-35-34-39(36-52(45)56)37-30-32-38(33-31-37)43-23-14-27-49-53(43)55-46-24-11-13-26-48(46)57(41-18-6-2-7-19-41)50-28-15-29-51(54(50)55)58(49)42-20-8-3-9-21-42;1-3-14-34(15-4-1)50-40-22-9-8-21-39(40)49-47-37(20-11-23-41(47)51(35-16-5-2-6-17-35)43-25-13-24-42(50)48(43)49)33-30-28-32(29-31-33)36-19-12-27-45-46(36)38-18-7-10-26-44(38)52-45;1-3-13-35(14-4-1)50-41-20-9-8-19-40(41)49-47-37(18-11-21-42(47)51(36-15-5-2-6-16-36)44-23-12-22-43(50)48(44)49)33-27-25-32(26-28-33)34-29-30-46-39(31-34)38-17-7-10-24-45(38)52-46/h1-36H;2*1-31H
• InChIKey: AFZWLEDDCDNJSV-UHFFFAOYSA-N
• XLogP: 34.67
• TPSA: 37.51 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2078.98
LogP ≤ 5	34.67
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 3-(4-dibenzofuran-1-ylphenyl)-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-nonaene;3-(4-dibenzothiophen-2-ylphenyl)-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-nonaene;8,14-diphenyl-3-[4-(9-phenylcarbazol-2-yl)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 3-(4-dibenzofuran-1-ylphenyl)-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-nonaene;3-(4-dibenzothiophen-2-ylphenyl)-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-nonaene;8,14-diphenyl-3-[4-(9-phenylcarbazol-2-yl)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 157103234) is 3-(4-dibenzofuran-1-ylphenyl)-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-nonaene;3-(4-dibenzothiophen-2-ylphenyl)-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-nonaene;8,14-diphenyl-3-[4-(9-phenylcarbazol-2-yl)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 3-(4-dibenzofuran-1-ylphenyl)-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-nonaene;3-(4-dibenzothiophen-2-ylphenyl)-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-nonaene;8,14-diphenyl-3-[4-(9-phenylcarbazol-2-yl)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 3-(4-dibenzofuran-1-ylphenyl)-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-nonaene;3-(4-dibenzothiophen-2-ylphenyl)-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-nonaene;8,14-diphenyl-3-[4-(9-phenylcarbazol-2-yl)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 c1ccc(N2c3ccccc3B3c4c(-c5ccc(-c6ccc7c8ccccc8n(-c8ccccc8)c7c6)cc5)cccc4N(c4ccccc4)c4cccc2c43)cc1.c1ccc(N2c3ccccc3B3c4c(-c5ccc(-c6ccc7sc8ccccc8c7c6)cc5)cccc4N(c4ccccc4)c4cccc2c43)cc1.c1ccc(N2c3ccccc3B3c4c(-c5ccc(-c6cccc7oc8ccccc8c67)cc5)cccc4N(c4ccccc4)c4cccc2c43)cc1.

What is the InChIKey of 3-(4-dibenzofuran-1-ylphenyl)-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-nonaene;3-(4-dibenzothiophen-2-ylphenyl)-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-nonaene;8,14-diphenyl-3-[4-(9-phenylcarbazol-2-yl)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 AFZWLEDDCDNJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36BN3.C48H31BN2O.C48H31BN2S/c1-4-16-40(17-5-1)56-47-25-12-10-22-44(47)45-35-34-39(36-52(45)56)37-30-32-38(33-31-37)43-23-14-27-49-53(43)55-46-24-11-13-26-48(46)57(41-18-6-2-7-19-41)50-28-15-29-51(54(50)55)58(49)42-20-8-3-9-21-42;1-3-14-34(15-4-1)50-40-22-9-8-21-39(40)49-47-37(20-11-23-41(47)51(35-16-5-2-6-17-35)43-25-13-24-42(50)48(43)49)33-30-28-32(29-31-33)36-19-12-27-45-46(36)38-18-7-10-26-44(38)52-45;1-3-13-35(14-4-1)50-41-20-9-8-19-40(41)49-47-37(18-11-21-42(47)51(36-15-5-2-6-16-36)44-23-12-22-43(50)48(44)49)33-27-25-32(26-28-33)34-29-30-46-39(31-34)38-17-7-10-24-45(38)52-46/h1-36H;2*1-31H.

What are the key properties of 3-(4-dibenzofuran-1-ylphenyl)-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-nonaene;3-(4-dibenzothiophen-2-ylphenyl)-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-nonaene;8,14-diphenyl-3-[4-(9-phenylcarbazol-2-yl)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?

3-(4-dibenzofuran-1-ylphenyl)-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-nonaene;3-(4-dibenzothiophen-2-ylphenyl)-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-nonaene;8,14-diphenyl-3-[4-(9-phenylcarbazol-2-yl)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 2078.98 g/mol, XLogP of 34.67, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-dibenzofuran-1-ylphenyl)-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-nonaene;3-(4-dibenzothiophen-2-ylphenyl)-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-nonaene;8,14-diphenyl-3-[4-(9-phenylcarbazol-2-yl)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 157103234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).