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

C50H30O9 — CID 163801049

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

9-naphthalen-1-yl-10-(1-naphtho[1,2-b][1]benzofuran-7-ylnaphthalen-2-yl)anthracene-1,2,3,4,5,6,7,8-octol (PubChem CID 163801049) has the molecular formula C50H30O9 and a molecular weight of 774.78 g/mol. Its IUPAC name is 9-naphthalen-1-yl-10-(1-naphtho[1,2-b][1]benzofuran-7-ylnaphthalen-2-yl)anthracene-1,2,3,4,5,6,7,8-octol.

Molecular Properties

• Compound Name: 9-naphthalen-1-yl-10-(1-naphtho[1,2-b][1]benzofuran-7-ylnaphthalen-2-yl)anthracene-1,2,3,4,5,6,7,8-octol
• PubChem CID: 163801049
• Molecular Formula: C50H30O9
• Molecular Weight: 774.78 g/mol
• Exact Mass: 774.19
• IUPAC Name: 9-naphthalen-1-yl-10-(1-naphtho[1,2-b][1]benzofuran-7-ylnaphthalen-2-yl)anthracene-1,2,3,4,5,6,7,8-octol
• SMILES: Oc1c(O)c(O)c2c(-c3cccc4ccccc34)c3c(O)c(O)c(O)c(O)c3c(-c3ccc4ccccc4c3-c3cccc4oc5c6ccccc6ccc5c34)c2c1O
• InChI: InChI=1S/C50H30O9/c51-42-38-36(29-16-7-12-23-9-1-4-13-26(23)29)39-41(45(54)49(58)47(56)43(39)52)37(40(38)44(53)48(57)46(42)55)31-21-19-24-10-2-5-14-27(24)34(31)30-17-8-18-33-35(30)32-22-20-25-11-3-6-15-28(25)50(32)59-33/h1-22,51-58H
• InChIKey: NEZHJNOSBXWLKR-UHFFFAOYSA-N
• XLogP: 12.00
• TPSA: 174.98 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.78
LogP ≤ 5	12.00
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-naphthalen-1-yl-10-(1-naphtho[1,2-b][1]benzofuran-7-ylnaphthalen-2-yl)anthracene-1,2,3,4,5,6,7,8-octol?

The IUPAC name of 9-naphthalen-1-yl-10-(1-naphtho[1,2-b][1]benzofuran-7-ylnaphthalen-2-yl)anthracene-1,2,3,4,5,6,7,8-octol (CID 163801049) is 9-naphthalen-1-yl-10-(1-naphtho[1,2-b][1]benzofuran-7-ylnaphthalen-2-yl)anthracene-1,2,3,4,5,6,7,8-octol.

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

The canonical SMILES for 9-naphthalen-1-yl-10-(1-naphtho[1,2-b][1]benzofuran-7-ylnaphthalen-2-yl)anthracene-1,2,3,4,5,6,7,8-octol is Oc1c(O)c(O)c2c(-c3cccc4ccccc34)c3c(O)c(O)c(O)c(O)c3c(-c3ccc4ccccc4c3-c3cccc4oc5c6ccccc6ccc5c34)c2c1O.

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

The InChIKey is NEZHJNOSBXWLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30O9/c51-42-38-36(29-16-7-12-23-9-1-4-13-26(23)29)39-41(45(54)49(58)47(56)43(39)52)37(40(38)44(53)48(57)46(42)55)31-21-19-24-10-2-5-14-27(24)34(31)30-17-8-18-33-35(30)32-22-20-25-11-3-6-15-28(25)50(32)59-33/h1-22,51-58H.

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

9-naphthalen-1-yl-10-(1-naphtho[1,2-b][1]benzofuran-7-ylnaphthalen-2-yl)anthracene-1,2,3,4,5,6,7,8-octol has a molecular weight of 774.78 g/mol, XLogP of 12.00, 3 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-naphthalen-1-yl-10-(1-naphtho[1,2-b][1]benzofuran-7-ylnaphthalen-2-yl)anthracene-1,2,3,4,5,6,7,8-octol is sourced from PubChem (CID 163801049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).