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

C50H30O9 — CID 163441692

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

9-naphtho[2,1-b][1]benzofuran-10-yl-10-(4-phenanthren-2-ylphenyl)anthracene-1,2,3,4,5,6,7,8-octol (PubChem CID 163441692) has the molecular formula C50H30O9 and a molecular weight of 774.78 g/mol. Its IUPAC name is 9-naphtho[2,1-b][1]benzofuran-10-yl-10-(4-phenanthren-2-ylphenyl)anthracene-1,2,3,4,5,6,7,8-octol.

Molecular Properties

• Compound Name: 9-naphtho[2,1-b][1]benzofuran-10-yl-10-(4-phenanthren-2-ylphenyl)anthracene-1,2,3,4,5,6,7,8-octol
• PubChem CID: 163441692
• Molecular Formula: C50H30O9
• Molecular Weight: 774.78 g/mol
• Exact Mass: 774.19
• IUPAC Name: 9-naphtho[2,1-b][1]benzofuran-10-yl-10-(4-phenanthren-2-ylphenyl)anthracene-1,2,3,4,5,6,7,8-octol
• SMILES: Oc1c(O)c(O)c2c(-c3ccc4oc5ccc6ccccc6c5c4c3)c3c(O)c(O)c(O)c(O)c3c(-c3ccc(-c4ccc5c(ccc6ccccc65)c4)cc3)c2c1O
• InChI: InChI=1S/C50H30O9/c51-43-39-36(26-12-9-23(10-13-26)27-15-18-31-28(21-27)14-11-24-5-1-3-7-30(24)31)40-42(46(54)50(58)48(56)44(40)52)37(41(39)45(53)49(57)47(43)55)29-17-19-34-33(22-29)38-32-8-4-2-6-25(32)16-20-35(38)59-34/h1-22,51-58H
• InChIKey: AZCPKIBGYRVLAT-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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 9-naphtho[2,1-b][1]benzofuran-10-yl-10-(4-phenanthren-2-ylphenyl)anthracene-1,2,3,4,5,6,7,8-octol (CID 163441692) is 9-naphtho[2,1-b][1]benzofuran-10-yl-10-(4-phenanthren-2-ylphenyl)anthracene-1,2,3,4,5,6,7,8-octol.

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

The canonical SMILES for 9-naphtho[2,1-b][1]benzofuran-10-yl-10-(4-phenanthren-2-ylphenyl)anthracene-1,2,3,4,5,6,7,8-octol is Oc1c(O)c(O)c2c(-c3ccc4oc5ccc6ccccc6c5c4c3)c3c(O)c(O)c(O)c(O)c3c(-c3ccc(-c4ccc5c(ccc6ccccc65)c4)cc3)c2c1O.

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

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

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

9-naphtho[2,1-b][1]benzofuran-10-yl-10-(4-phenanthren-2-ylphenyl)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-naphtho[2,1-b][1]benzofuran-10-yl-10-(4-phenanthren-2-ylphenyl)anthracene-1,2,3,4,5,6,7,8-octol is sourced from PubChem (CID 163441692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).