N-[4-([1]benzofuro[2,3-b]pyridin-2-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline

C49H32N2O — CID 166861406

About N-[4-([1]benzofuro[2,3-b]pyridin-2-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline

N-[4-([1]benzofuro[2,3-b]pyridin-2-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline (PubChem CID 166861406) has the molecular formula C49H32N2O and a molecular weight of 664.81 g/mol. Its IUPAC name is N-[4-([1]benzofuro[2,3-b]pyridin-2-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline.

Molecular Properties

• Compound Name: N-[4-([1]benzofuro[2,3-b]pyridin-2-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline
• PubChem CID: 166861406
• Molecular Formula: C49H32N2O
• Molecular Weight: 664.81 g/mol
• Exact Mass: 664.25
• IUPAC Name: N-[4-([1]benzofuro[2,3-b]pyridin-2-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline
• SMILES: c1ccc(-c2ccc(N(c3ccc(-c4ccc5c(n4)oc4ccccc45)cc3)c3ccc(-c4cc5ccccc5c5ccccc45)cc3)cc2)cc1
• InChI: InChI=1S/C49H32N2O/c1-2-10-33(11-3-1)34-18-24-38(25-19-34)51(40-28-22-36(23-29-40)47-31-30-45-44-16-8-9-17-48(44)52-49(45)50-47)39-26-20-35(21-27-39)46-32-37-12-4-5-13-41(37)42-14-6-7-15-43(42)46/h1-32H
• InChIKey: OTIUPYZTGIQMQW-UHFFFAOYSA-N
• XLogP: 13.76
• TPSA: 29.27 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.81
LogP ≤ 5	13.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-([1]benzofuro[2,3-b]pyridin-2-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline?

The IUPAC name of N-[4-([1]benzofuro[2,3-b]pyridin-2-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline (CID 166861406) is N-[4-([1]benzofuro[2,3-b]pyridin-2-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline.

What is the SMILES notation for N-[4-([1]benzofuro[2,3-b]pyridin-2-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline?

The canonical SMILES for N-[4-([1]benzofuro[2,3-b]pyridin-2-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline is c1ccc(-c2ccc(N(c3ccc(-c4ccc5c(n4)oc4ccccc45)cc3)c3ccc(-c4cc5ccccc5c5ccccc45)cc3)cc2)cc1.

What is the InChIKey of N-[4-([1]benzofuro[2,3-b]pyridin-2-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline?

The InChIKey is OTIUPYZTGIQMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32N2O/c1-2-10-33(11-3-1)34-18-24-38(25-19-34)51(40-28-22-36(23-29-40)47-31-30-45-44-16-8-9-17-48(44)52-49(45)50-47)39-26-20-35(21-27-39)46-32-37-12-4-5-13-41(37)42-14-6-7-15-43(42)46/h1-32H.

What are the key properties of N-[4-([1]benzofuro[2,3-b]pyridin-2-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline?

N-[4-([1]benzofuro[2,3-b]pyridin-2-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline has a molecular weight of 664.81 g/mol, XLogP of 13.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-([1]benzofuro[2,3-b]pyridin-2-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline is sourced from PubChem (CID 166861406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).