2-dibenzofuran-3-yl-10,12,14-triphenyl-10,12,14-triaza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;2-dibenzothiophen-2-yl-10,12,14-triphenyl-10,12,14-triaza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;8-(2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-12-yl)-[1]benzofuro[3,2-c]pyridine

C125H79B3N8O2S3 — CID 157330131

About 2-dibenzofuran-3-yl-10,12,14-triphenyl-10,12,14-triaza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;2-dibenzothiophen-2-yl-10,12,14-triphenyl-10,12,14-triaza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;8-(2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-12-yl)-[1]benzofuro[3,2-c]pyridine

2-dibenzofuran-3-yl-10,12,14-triphenyl-10,12,14-triaza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;2-dibenzothiophen-2-yl-10,12,14-triphenyl-10,12,14-triaza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;8-(2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-12-yl)-[1]benzofuro[3,2-c]pyridine (PubChem CID 157330131) has the molecular formula C125H79B3N8O2S3 and a molecular weight of 1853.70 g/mol. Its IUPAC name is 2-dibenzofuran-3-yl-10,12,14-triphenyl-10,12,14-triaza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;2-dibenzothiophen-2-yl-10,12,14-triphenyl-10,12,14-triaza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;8-(2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-12-yl)-[1]benzofuro[3,2-c]pyridine.

Molecular Properties

• Compound Name: 2-dibenzofuran-3-yl-10,12,14-triphenyl-10,12,14-triaza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;2-dibenzothiophen-2-yl-10,12,14-triphenyl-10,12,14-triaza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;8-(2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-12-yl)-[1]benzofuro[3,2-c]pyridine
• PubChem CID: 157330131
• Molecular Formula: C125H79B3N8O2S3
• Molecular Weight: 1853.70 g/mol
• Exact Mass: 1852.58
• IUPAC Name: 2-dibenzofuran-3-yl-10,12,14-triphenyl-10,12,14-triaza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;2-dibenzothiophen-2-yl-10,12,14-triphenyl-10,12,14-triaza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;8-(2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-12-yl)-[1]benzofuro[3,2-c]pyridine
• SMILES: c1ccc(B2c3c(sc4ccccc34)N(c3ccc4oc5ccncc5c4c3)c3sc4ccccc4c32)cc1.c1ccc(N2c3c(c4ccccc4n3-c3ccccc3)B(c3ccc4c(c3)oc3ccccc34)c3c2n(-c2ccccc2)c2ccccc32)cc1.c1ccc(N2c3c(c4ccccc4n3-c3ccccc3)B(c3ccc4sc5ccccc5c4c3)c3c2n(-c2ccccc2)c2ccccc32)cc1
• InChI: InChI=1S/C46H30BN3O.C46H30BN3S.C33H19BN2OS2/c1-4-16-32(17-5-1)48-39-25-13-10-23-37(39)43-45(48)50(34-20-8-3-9-21-34)46-44(38-24-11-14-26-40(38)49(46)33-18-6-2-7-19-33)47(43)31-28-29-36-35-22-12-15-27-41(35)51-42(36)30-31;1-4-16-32(17-5-1)48-39-25-13-10-23-36(39)43-45(48)50(34-20-8-3-9-21-34)46-44(37-24-11-14-26-40(37)49(46)33-18-6-2-7-19-33)47(43)31-28-29-42-38(30-31)35-22-12-15-27-41(35)51-42;1-2-8-20(9-3-1)34-30-22-10-4-6-12-28(22)38-32(30)36(33-31(34)23-11-5-7-13-29(23)39-33)21-14-15-26-24(18-21)25-19-35-17-16-27(25)37-26/h2*1-30H;1-19H
• InChIKey: BFEOUBJKUBXOGS-UHFFFAOYSA-N
• XLogP: 27.72
• TPSA: 68.61 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1853.70
LogP ≤ 5	27.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-3-yl-10,12,14-triphenyl-10,12,14-triaza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;2-dibenzothiophen-2-yl-10,12,14-triphenyl-10,12,14-triaza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;8-(2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-12-yl)-[1]benzofuro[3,2-c]pyridine?

The IUPAC name of 2-dibenzofuran-3-yl-10,12,14-triphenyl-10,12,14-triaza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;2-dibenzothiophen-2-yl-10,12,14-triphenyl-10,12,14-triaza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;8-(2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-12-yl)-[1]benzofuro[3,2-c]pyridine (CID 157330131) is 2-dibenzofuran-3-yl-10,12,14-triphenyl-10,12,14-triaza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;2-dibenzothiophen-2-yl-10,12,14-triphenyl-10,12,14-triaza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;8-(2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-12-yl)-[1]benzofuro[3,2-c]pyridine.

What is the SMILES notation for 2-dibenzofuran-3-yl-10,12,14-triphenyl-10,12,14-triaza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;2-dibenzothiophen-2-yl-10,12,14-triphenyl-10,12,14-triaza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;8-(2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-12-yl)-[1]benzofuro[3,2-c]pyridine?

The canonical SMILES for 2-dibenzofuran-3-yl-10,12,14-triphenyl-10,12,14-triaza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;2-dibenzothiophen-2-yl-10,12,14-triphenyl-10,12,14-triaza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;8-(2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-12-yl)-[1]benzofuro[3,2-c]pyridine is c1ccc(B2c3c(sc4ccccc34)N(c3ccc4oc5ccncc5c4c3)c3sc4ccccc4c32)cc1.c1ccc(N2c3c(c4ccccc4n3-c3ccccc3)B(c3ccc4c(c3)oc3ccccc34)c3c2n(-c2ccccc2)c2ccccc32)cc1.c1ccc(N2c3c(c4ccccc4n3-c3ccccc3)B(c3ccc4sc5ccccc5c4c3)c3c2n(-c2ccccc2)c2ccccc32)cc1.

What is the InChIKey of 2-dibenzofuran-3-yl-10,12,14-triphenyl-10,12,14-triaza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;2-dibenzothiophen-2-yl-10,12,14-triphenyl-10,12,14-triaza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;8-(2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-12-yl)-[1]benzofuro[3,2-c]pyridine?

The InChIKey is BFEOUBJKUBXOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30BN3O.C46H30BN3S.C33H19BN2OS2/c1-4-16-32(17-5-1)48-39-25-13-10-23-37(39)43-45(48)50(34-20-8-3-9-21-34)46-44(38-24-11-14-26-40(38)49(46)33-18-6-2-7-19-33)47(43)31-28-29-36-35-22-12-15-27-41(35)51-42(36)30-31;1-4-16-32(17-5-1)48-39-25-13-10-23-36(39)43-45(48)50(34-20-8-3-9-21-34)46-44(37-24-11-14-26-40(37)49(46)33-18-6-2-7-19-33)47(43)31-28-29-42-38(30-31)35-22-12-15-27-41(35)51-42;1-2-8-20(9-3-1)34-30-22-10-4-6-12-28(22)38-32(30)36(33-31(34)23-11-5-7-13-29(23)39-33)21-14-15-26-24(18-21)25-19-35-17-16-27(25)37-26/h2*1-30H;1-19H.

What are the key properties of 2-dibenzofuran-3-yl-10,12,14-triphenyl-10,12,14-triaza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;2-dibenzothiophen-2-yl-10,12,14-triphenyl-10,12,14-triaza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;8-(2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-12-yl)-[1]benzofuro[3,2-c]pyridine?

2-dibenzofuran-3-yl-10,12,14-triphenyl-10,12,14-triaza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;2-dibenzothiophen-2-yl-10,12,14-triphenyl-10,12,14-triaza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;8-(2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-12-yl)-[1]benzofuro[3,2-c]pyridine has a molecular weight of 1853.70 g/mol, XLogP of 27.72, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzofuran-3-yl-10,12,14-triphenyl-10,12,14-triaza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;2-dibenzothiophen-2-yl-10,12,14-triphenyl-10,12,14-triaza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;8-(2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-12-yl)-[1]benzofuro[3,2-c]pyridine is sourced from PubChem (CID 157330131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).