9-naphtho[2,3-b][1]benzofuran-1-yl-10-[2-(4-phenylphenyl)phenyl]anthracene-1,2,3,4,5,6,7,8-octol

C48H30O9 — CID 158025600

About 9-naphtho[2,3-b][1]benzofuran-1-yl-10-[2-(4-phenylphenyl)phenyl]anthracene-1,2,3,4,5,6,7,8-octol

9-naphtho[2,3-b][1]benzofuran-1-yl-10-[2-(4-phenylphenyl)phenyl]anthracene-1,2,3,4,5,6,7,8-octol (PubChem CID 158025600) has the molecular formula C48H30O9 and a molecular weight of 750.76 g/mol. Its IUPAC name is 9-naphtho[2,3-b][1]benzofuran-1-yl-10-[2-(4-phenylphenyl)phenyl]anthracene-1,2,3,4,5,6,7,8-octol.

Molecular Properties

• Compound Name: 9-naphtho[2,3-b][1]benzofuran-1-yl-10-[2-(4-phenylphenyl)phenyl]anthracene-1,2,3,4,5,6,7,8-octol
• PubChem CID: 158025600
• Molecular Formula: C48H30O9
• Molecular Weight: 750.76 g/mol
• Exact Mass: 750.19
• IUPAC Name: 9-naphtho[2,3-b][1]benzofuran-1-yl-10-[2-(4-phenylphenyl)phenyl]anthracene-1,2,3,4,5,6,7,8-octol
• SMILES: Oc1c(O)c(O)c2c(-c3cccc4oc5cc6ccccc6cc5c34)c3c(O)c(O)c(O)c(O)c3c(-c3ccccc3-c3ccc(-c4ccccc4)cc3)c2c1O
• InChI: InChI=1S/C48H30O9/c49-41-37-35(29-14-7-6-13-28(29)25-19-17-24(18-20-25)23-9-2-1-3-10-23)38-40(44(52)48(56)46(54)42(38)50)36(39(37)43(51)47(55)45(41)53)30-15-8-16-32-34(30)31-21-26-11-4-5-12-27(26)22-33(31)57-32/h1-22,49-56H
• InChIKey: HWVAUOYXHJWJFF-UHFFFAOYSA-N
• XLogP: 11.36
• TPSA: 174.98 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	750.76
LogP ≤ 5	11.36
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-naphtho[2,3-b][1]benzofuran-1-yl-10-[2-(4-phenylphenyl)phenyl]anthracene-1,2,3,4,5,6,7,8-octol?

The IUPAC name of 9-naphtho[2,3-b][1]benzofuran-1-yl-10-[2-(4-phenylphenyl)phenyl]anthracene-1,2,3,4,5,6,7,8-octol (CID 158025600) is 9-naphtho[2,3-b][1]benzofuran-1-yl-10-[2-(4-phenylphenyl)phenyl]anthracene-1,2,3,4,5,6,7,8-octol.

What is the SMILES notation for 9-naphtho[2,3-b][1]benzofuran-1-yl-10-[2-(4-phenylphenyl)phenyl]anthracene-1,2,3,4,5,6,7,8-octol?

The canonical SMILES for 9-naphtho[2,3-b][1]benzofuran-1-yl-10-[2-(4-phenylphenyl)phenyl]anthracene-1,2,3,4,5,6,7,8-octol is Oc1c(O)c(O)c2c(-c3cccc4oc5cc6ccccc6cc5c34)c3c(O)c(O)c(O)c(O)c3c(-c3ccccc3-c3ccc(-c4ccccc4)cc3)c2c1O.

What is the InChIKey of 9-naphtho[2,3-b][1]benzofuran-1-yl-10-[2-(4-phenylphenyl)phenyl]anthracene-1,2,3,4,5,6,7,8-octol?

The InChIKey is HWVAUOYXHJWJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30O9/c49-41-37-35(29-14-7-6-13-28(29)25-19-17-24(18-20-25)23-9-2-1-3-10-23)38-40(44(52)48(56)46(54)42(38)50)36(39(37)43(51)47(55)45(41)53)30-15-8-16-32-34(30)31-21-26-11-4-5-12-27(26)22-33(31)57-32/h1-22,49-56H.

What are the key properties of 9-naphtho[2,3-b][1]benzofuran-1-yl-10-[2-(4-phenylphenyl)phenyl]anthracene-1,2,3,4,5,6,7,8-octol?

9-naphtho[2,3-b][1]benzofuran-1-yl-10-[2-(4-phenylphenyl)phenyl]anthracene-1,2,3,4,5,6,7,8-octol has a molecular weight of 750.76 g/mol, XLogP of 11.36, 4 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-naphtho[2,3-b][1]benzofuran-1-yl-10-[2-(4-phenylphenyl)phenyl]anthracene-1,2,3,4,5,6,7,8-octol is sourced from PubChem (CID 158025600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).