6-triphenylen-2-yl-[1]benzofuro[2,3-b]pyridine;3-triphenylen-2-yl-[1]benzothiolo[2,3-b]pyridine;6-(3-triphenylen-2-ylphenyl)-[1]benzofuro[2,3-b]pyridine;3-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine

C128H76N4O2S2 — CID 158899057

About 6-triphenylen-2-yl-[1]benzofuro[2,3-b]pyridine;3-triphenylen-2-yl-[1]benzothiolo[2,3-b]pyridine;6-(3-triphenylen-2-ylphenyl)-[1]benzofuro[2,3-b]pyridine;3-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine

6-triphenylen-2-yl-[1]benzofuro[2,3-b]pyridine;3-triphenylen-2-yl-[1]benzothiolo[2,3-b]pyridine;6-(3-triphenylen-2-ylphenyl)-[1]benzofuro[2,3-b]pyridine;3-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine (PubChem CID 158899057) has the molecular formula C128H76N4O2S2 and a molecular weight of 1766.18 g/mol. Its IUPAC name is 6-triphenylen-2-yl-[1]benzofuro[2,3-b]pyridine;3-triphenylen-2-yl-[1]benzothiolo[2,3-b]pyridine;6-(3-triphenylen-2-ylphenyl)-[1]benzofuro[2,3-b]pyridine;3-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

• Compound Name: 6-triphenylen-2-yl-[1]benzofuro[2,3-b]pyridine;3-triphenylen-2-yl-[1]benzothiolo[2,3-b]pyridine;6-(3-triphenylen-2-ylphenyl)-[1]benzofuro[2,3-b]pyridine;3-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine
• PubChem CID: 158899057
• Molecular Formula: C128H76N4O2S2
• Molecular Weight: 1766.18 g/mol
• Exact Mass: 1764.54
• IUPAC Name: 6-triphenylen-2-yl-[1]benzofuro[2,3-b]pyridine;3-triphenylen-2-yl-[1]benzothiolo[2,3-b]pyridine;6-(3-triphenylen-2-ylphenyl)-[1]benzofuro[2,3-b]pyridine;3-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine
• SMILES: c1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2cc3c(cn2)sc2ccccc23)c1.c1cc(-c2ccc3oc4ncccc4c3c2)cc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1.c1ccc2c(c1)sc1ncc(-c3ccc4c5ccccc5c5ccccc5c4c3)cc12.c1cnc2oc3ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3c2c1
• InChI: InChI=1S/C35H21NO.C35H21NS.C29H17NO.C29H17NS/c1-2-11-28-26(9-1)27-10-3-4-12-29(27)32-20-24(14-16-30(28)32)22-7-5-8-23(19-22)25-15-17-34-33(21-25)31-13-6-18-36-35(31)37-34;1-2-12-27-25(10-1)26-11-3-4-13-28(26)31-19-23(16-17-29(27)31)22-8-7-9-24(18-22)33-20-32-30-14-5-6-15-34(30)37-35(32)21-36-33;1-2-8-22-20(6-1)21-7-3-4-9-23(21)26-16-18(11-13-24(22)26)19-12-14-28-27(17-19)25-10-5-15-30-29(25)31-28;1-2-9-22-20(7-1)21-8-3-4-10-23(21)26-15-18(13-14-24(22)26)19-16-27-25-11-5-6-12-28(25)31-29(27)30-17-19/h2*1-21H;2*1-17H
• InChIKey: JFEWCOTVMQZTFN-UHFFFAOYSA-N
• XLogP: 36.70
• TPSA: 77.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1766.18
LogP ≤ 5	36.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-triphenylen-2-yl-[1]benzofuro[2,3-b]pyridine;3-triphenylen-2-yl-[1]benzothiolo[2,3-b]pyridine;6-(3-triphenylen-2-ylphenyl)-[1]benzofuro[2,3-b]pyridine;3-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine?

The IUPAC name of 6-triphenylen-2-yl-[1]benzofuro[2,3-b]pyridine;3-triphenylen-2-yl-[1]benzothiolo[2,3-b]pyridine;6-(3-triphenylen-2-ylphenyl)-[1]benzofuro[2,3-b]pyridine;3-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine (CID 158899057) is 6-triphenylen-2-yl-[1]benzofuro[2,3-b]pyridine;3-triphenylen-2-yl-[1]benzothiolo[2,3-b]pyridine;6-(3-triphenylen-2-ylphenyl)-[1]benzofuro[2,3-b]pyridine;3-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine.

What is the SMILES notation for 6-triphenylen-2-yl-[1]benzofuro[2,3-b]pyridine;3-triphenylen-2-yl-[1]benzothiolo[2,3-b]pyridine;6-(3-triphenylen-2-ylphenyl)-[1]benzofuro[2,3-b]pyridine;3-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine?

The canonical SMILES for 6-triphenylen-2-yl-[1]benzofuro[2,3-b]pyridine;3-triphenylen-2-yl-[1]benzothiolo[2,3-b]pyridine;6-(3-triphenylen-2-ylphenyl)-[1]benzofuro[2,3-b]pyridine;3-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine is c1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2cc3c(cn2)sc2ccccc23)c1.c1cc(-c2ccc3oc4ncccc4c3c2)cc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1.c1ccc2c(c1)sc1ncc(-c3ccc4c5ccccc5c5ccccc5c4c3)cc12.c1cnc2oc3ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3c2c1.

What is the InChIKey of 6-triphenylen-2-yl-[1]benzofuro[2,3-b]pyridine;3-triphenylen-2-yl-[1]benzothiolo[2,3-b]pyridine;6-(3-triphenylen-2-ylphenyl)-[1]benzofuro[2,3-b]pyridine;3-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine?

The InChIKey is JFEWCOTVMQZTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21NO.C35H21NS.C29H17NO.C29H17NS/c1-2-11-28-26(9-1)27-10-3-4-12-29(27)32-20-24(14-16-30(28)32)22-7-5-8-23(19-22)25-15-17-34-33(21-25)31-13-6-18-36-35(31)37-34;1-2-12-27-25(10-1)26-11-3-4-13-28(26)31-19-23(16-17-29(27)31)22-8-7-9-24(18-22)33-20-32-30-14-5-6-15-34(30)37-35(32)21-36-33;1-2-8-22-20(6-1)21-7-3-4-9-23(21)26-16-18(11-13-24(22)26)19-12-14-28-27(17-19)25-10-5-15-30-29(25)31-28;1-2-9-22-20(7-1)21-8-3-4-10-23(21)26-15-18(13-14-24(22)26)19-16-27-25-11-5-6-12-28(25)31-29(27)30-17-19/h2*1-21H;2*1-17H.

What are the key properties of 6-triphenylen-2-yl-[1]benzofuro[2,3-b]pyridine;3-triphenylen-2-yl-[1]benzothiolo[2,3-b]pyridine;6-(3-triphenylen-2-ylphenyl)-[1]benzofuro[2,3-b]pyridine;3-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine?

6-triphenylen-2-yl-[1]benzofuro[2,3-b]pyridine;3-triphenylen-2-yl-[1]benzothiolo[2,3-b]pyridine;6-(3-triphenylen-2-ylphenyl)-[1]benzofuro[2,3-b]pyridine;3-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 1766.18 g/mol, XLogP of 36.70, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-triphenylen-2-yl-[1]benzofuro[2,3-b]pyridine;3-triphenylen-2-yl-[1]benzothiolo[2,3-b]pyridine;6-(3-triphenylen-2-ylphenyl)-[1]benzofuro[2,3-b]pyridine;3-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 158899057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).