N-(4-methylphenyl)-N-[2-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]dibenzofuran-3-amine

C46H30N2O2 — CID 176877772

About N-(4-methylphenyl)-N-[2-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]dibenzofuran-3-amine

N-(4-methylphenyl)-N-[2-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]dibenzofuran-3-amine (PubChem CID 176877772) has the molecular formula C46H30N2O2 and a molecular weight of 642.76 g/mol. Its IUPAC name is N-(4-methylphenyl)-N-[2-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]dibenzofuran-3-amine.

Molecular Properties

• Compound Name: N-(4-methylphenyl)-N-[2-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]dibenzofuran-3-amine
• PubChem CID: 176877772
• Molecular Formula: C46H30N2O2
• Molecular Weight: 642.76 g/mol
• Exact Mass: 642.23
• IUPAC Name: N-(4-methylphenyl)-N-[2-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]dibenzofuran-3-amine
• SMILES: Cc1ccc(N(c2ccc3c(c2)oc2ccccc23)c2ccccc2-c2ccc3ccc4ccc5nc(-c6ccccc6)oc5c4c3c2)cc1
• InChI: InChI=1S/C46H30N2O2/c1-29-15-22-34(23-16-29)48(35-24-25-38-37-12-6-8-14-42(37)49-43(38)28-35)41-13-7-5-11-36(41)33-20-18-30-17-19-31-21-26-40-45(44(31)39(30)27-33)50-46(47-40)32-9-3-2-4-10-32/h2-28H,1H3
• InChIKey: GRBRZTZGAZEMAO-UHFFFAOYSA-N
• XLogP: 13.15
• TPSA: 42.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.76
LogP ≤ 5	13.15
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-methylphenyl)-N-[2-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]dibenzofuran-3-amine?

The IUPAC name of N-(4-methylphenyl)-N-[2-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]dibenzofuran-3-amine (CID 176877772) is N-(4-methylphenyl)-N-[2-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]dibenzofuran-3-amine.

What is the SMILES notation for N-(4-methylphenyl)-N-[2-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]dibenzofuran-3-amine?

The canonical SMILES for N-(4-methylphenyl)-N-[2-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]dibenzofuran-3-amine is Cc1ccc(N(c2ccc3c(c2)oc2ccccc23)c2ccccc2-c2ccc3ccc4ccc5nc(-c6ccccc6)oc5c4c3c2)cc1.

What is the InChIKey of N-(4-methylphenyl)-N-[2-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]dibenzofuran-3-amine?

The InChIKey is GRBRZTZGAZEMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N2O2/c1-29-15-22-34(23-16-29)48(35-24-25-38-37-12-6-8-14-42(37)49-43(38)28-35)41-13-7-5-11-36(41)33-20-18-30-17-19-31-21-26-40-45(44(31)39(30)27-33)50-46(47-40)32-9-3-2-4-10-32/h2-28H,1H3.

What are the key properties of N-(4-methylphenyl)-N-[2-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]dibenzofuran-3-amine?

N-(4-methylphenyl)-N-[2-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]dibenzofuran-3-amine has a molecular weight of 642.76 g/mol, XLogP of 13.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methylphenyl)-N-[2-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]dibenzofuran-3-amine is sourced from PubChem (CID 176877772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).