9-[2-[(6-pyridin-2-yloxy-2-pyridinyl)oxy]benzo[b][1]benzazepin-11-yl]-[1]benzofuro[3,2-b]pyridine

C35H22N4O3 — CID 157107068

About 9-[2-[(6-pyridin-2-yloxy-2-pyridinyl)oxy]benzo[b][1]benzazepin-11-yl]-[1]benzofuro[3,2-b]pyridine

9-[2-[(6-pyridin-2-yloxy-2-pyridinyl)oxy]benzo[b][1]benzazepin-11-yl]-[1]benzofuro[3,2-b]pyridine (PubChem CID 157107068) has the molecular formula C35H22N4O3 and a molecular weight of 546.59 g/mol. Its IUPAC name is 9-[2-[(6-pyridin-2-yloxy-2-pyridinyl)oxy]benzo[b][1]benzazepin-11-yl]-[1]benzofuro[3,2-b]pyridine.

Molecular Properties

• Compound Name: 9-[2-[(6-pyridin-2-yloxy-2-pyridinyl)oxy]benzo[b][1]benzazepin-11-yl]-[1]benzofuro[3,2-b]pyridine
• PubChem CID: 157107068
• Molecular Formula: C35H22N4O3
• Molecular Weight: 546.59 g/mol
• Exact Mass: 546.17
• IUPAC Name: 9-[2-[(6-pyridin-2-yloxy-2-pyridinyl)oxy]benzo[b][1]benzazepin-11-yl]-[1]benzofuro[3,2-b]pyridine
• SMILES: C1=Cc2ccc(Oc3cccc(Oc4ccccn4)n3)cc2N(c2cccc3oc4cccnc4c23)c2ccccc21
• InChI: InChI=1S/C35H22N4O3/c1-2-9-26-23(8-1)16-17-24-18-19-25(40-32-14-6-15-33(38-32)42-31-13-3-4-20-36-31)22-28(24)39(26)27-10-5-11-29-34(27)35-30(41-29)12-7-21-37-35/h1-22H
• InChIKey: NKMSAKHOVIYWHW-UHFFFAOYSA-N
• XLogP: 9.31
• TPSA: 73.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.59
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[2-[(6-pyridin-2-yloxy-2-pyridinyl)oxy]benzo[b][1]benzazepin-11-yl]-[1]benzofuro[3,2-b]pyridine?

The IUPAC name of 9-[2-[(6-pyridin-2-yloxy-2-pyridinyl)oxy]benzo[b][1]benzazepin-11-yl]-[1]benzofuro[3,2-b]pyridine (CID 157107068) is 9-[2-[(6-pyridin-2-yloxy-2-pyridinyl)oxy]benzo[b][1]benzazepin-11-yl]-[1]benzofuro[3,2-b]pyridine.

What is the SMILES notation for 9-[2-[(6-pyridin-2-yloxy-2-pyridinyl)oxy]benzo[b][1]benzazepin-11-yl]-[1]benzofuro[3,2-b]pyridine?

The canonical SMILES for 9-[2-[(6-pyridin-2-yloxy-2-pyridinyl)oxy]benzo[b][1]benzazepin-11-yl]-[1]benzofuro[3,2-b]pyridine is C1=Cc2ccc(Oc3cccc(Oc4ccccn4)n3)cc2N(c2cccc3oc4cccnc4c23)c2ccccc21.

What is the InChIKey of 9-[2-[(6-pyridin-2-yloxy-2-pyridinyl)oxy]benzo[b][1]benzazepin-11-yl]-[1]benzofuro[3,2-b]pyridine?

The InChIKey is NKMSAKHOVIYWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22N4O3/c1-2-9-26-23(8-1)16-17-24-18-19-25(40-32-14-6-15-33(38-32)42-31-13-3-4-20-36-31)22-28(24)39(26)27-10-5-11-29-34(27)35-30(41-29)12-7-21-37-35/h1-22H.

What are the key properties of 9-[2-[(6-pyridin-2-yloxy-2-pyridinyl)oxy]benzo[b][1]benzazepin-11-yl]-[1]benzofuro[3,2-b]pyridine?

9-[2-[(6-pyridin-2-yloxy-2-pyridinyl)oxy]benzo[b][1]benzazepin-11-yl]-[1]benzofuro[3,2-b]pyridine has a molecular weight of 546.59 g/mol, XLogP of 9.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-[(6-pyridin-2-yloxy-2-pyridinyl)oxy]benzo[b][1]benzazepin-11-yl]-[1]benzofuro[3,2-b]pyridine is sourced from PubChem (CID 157107068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).