N-(4-dibenzofuran-2-ylphenyl)-3-naphtho[2,1-g][1,3]benzoxazol-2-yl-N-phenylaniline

C45H28N2O2 — CID 177119767

About N-(4-dibenzofuran-2-ylphenyl)-3-naphtho[2,1-g][1,3]benzoxazol-2-yl-N-phenylaniline

N-(4-dibenzofuran-2-ylphenyl)-3-naphtho[2,1-g][1,3]benzoxazol-2-yl-N-phenylaniline (PubChem CID 177119767) has the molecular formula C45H28N2O2 and a molecular weight of 628.73 g/mol. Its IUPAC name is N-(4-dibenzofuran-2-ylphenyl)-3-naphtho[2,1-g][1,3]benzoxazol-2-yl-N-phenylaniline.

Molecular Properties

• Compound Name: N-(4-dibenzofuran-2-ylphenyl)-3-naphtho[2,1-g][1,3]benzoxazol-2-yl-N-phenylaniline
• PubChem CID: 177119767
• Molecular Formula: C45H28N2O2
• Molecular Weight: 628.73 g/mol
• Exact Mass: 628.22
• IUPAC Name: N-(4-dibenzofuran-2-ylphenyl)-3-naphtho[2,1-g][1,3]benzoxazol-2-yl-N-phenylaniline
• SMILES: c1ccc(N(c2ccc(-c3ccc4oc5ccccc5c4c3)cc2)c2cccc(-c3nc4ccc5ccc6ccccc6c5c4o3)c2)cc1
• InChI: InChI=1S/C45H28N2O2/c1-2-11-34(12-3-1)47(35-23-19-29(20-24-35)32-22-26-42-39(28-32)38-15-6-7-16-41(38)48-42)36-13-8-10-33(27-36)45-46-40-25-21-31-18-17-30-9-4-5-14-37(30)43(31)44(40)49-45/h1-28H
• InChIKey: LZDIOIWKXTYJFV-UHFFFAOYSA-N
• XLogP: 12.84
• TPSA: 42.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.73
LogP ≤ 5	12.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-dibenzofuran-2-ylphenyl)-3-naphtho[2,1-g][1,3]benzoxazol-2-yl-N-phenylaniline?

The IUPAC name of N-(4-dibenzofuran-2-ylphenyl)-3-naphtho[2,1-g][1,3]benzoxazol-2-yl-N-phenylaniline (CID 177119767) is N-(4-dibenzofuran-2-ylphenyl)-3-naphtho[2,1-g][1,3]benzoxazol-2-yl-N-phenylaniline.

What is the SMILES notation for N-(4-dibenzofuran-2-ylphenyl)-3-naphtho[2,1-g][1,3]benzoxazol-2-yl-N-phenylaniline?

The canonical SMILES for N-(4-dibenzofuran-2-ylphenyl)-3-naphtho[2,1-g][1,3]benzoxazol-2-yl-N-phenylaniline is c1ccc(N(c2ccc(-c3ccc4oc5ccccc5c4c3)cc2)c2cccc(-c3nc4ccc5ccc6ccccc6c5c4o3)c2)cc1.

What is the InChIKey of N-(4-dibenzofuran-2-ylphenyl)-3-naphtho[2,1-g][1,3]benzoxazol-2-yl-N-phenylaniline?

The InChIKey is LZDIOIWKXTYJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N2O2/c1-2-11-34(12-3-1)47(35-23-19-29(20-24-35)32-22-26-42-39(28-32)38-15-6-7-16-41(38)48-42)36-13-8-10-33(27-36)45-46-40-25-21-31-18-17-30-9-4-5-14-37(30)43(31)44(40)49-45/h1-28H.

What are the key properties of N-(4-dibenzofuran-2-ylphenyl)-3-naphtho[2,1-g][1,3]benzoxazol-2-yl-N-phenylaniline?

N-(4-dibenzofuran-2-ylphenyl)-3-naphtho[2,1-g][1,3]benzoxazol-2-yl-N-phenylaniline has a molecular weight of 628.73 g/mol, XLogP of 12.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-dibenzofuran-2-ylphenyl)-3-naphtho[2,1-g][1,3]benzoxazol-2-yl-N-phenylaniline is sourced from PubChem (CID 177119767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).