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

C40H24O9 — CID 160732184

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

9-naphthalen-1-yl-10-naphtho[2,3-b][1]benzofuran-2-ylanthracene-1,2,3,4,5,6,7,8-octol (PubChem CID 160732184) has the molecular formula C40H24O9 and a molecular weight of 648.62 g/mol. Its IUPAC name is 9-naphthalen-1-yl-10-naphtho[2,3-b][1]benzofuran-2-ylanthracene-1,2,3,4,5,6,7,8-octol.

Molecular Properties

• Compound Name: 9-naphthalen-1-yl-10-naphtho[2,3-b][1]benzofuran-2-ylanthracene-1,2,3,4,5,6,7,8-octol
• PubChem CID: 160732184
• Molecular Formula: C40H24O9
• Molecular Weight: 648.62 g/mol
• Exact Mass: 648.14
• IUPAC Name: 9-naphthalen-1-yl-10-naphtho[2,3-b][1]benzofuran-2-ylanthracene-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(-c3ccc4oc5cc6ccccc6cc5c4c3)c2c1O
• InChI: InChI=1S/C40H24O9/c41-33-29-27(20-12-13-25-23(15-20)24-14-18-7-1-2-8-19(18)16-26(24)49-25)30-32(36(44)40(48)38(46)34(30)42)28(31(29)35(43)39(47)37(33)45)22-11-5-9-17-6-3-4-10-21(17)22/h1-16,41-48H
• InChIKey: SZCZRPRTBLUVOQ-UHFFFAOYSA-N
• XLogP: 9.18
• TPSA: 174.98 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	648.62
LogP ≤ 5	9.18
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-naphtho[2,3-b][1]benzofuran-2-ylanthracene-1,2,3,4,5,6,7,8-octol?

The IUPAC name of 9-naphthalen-1-yl-10-naphtho[2,3-b][1]benzofuran-2-ylanthracene-1,2,3,4,5,6,7,8-octol (CID 160732184) is 9-naphthalen-1-yl-10-naphtho[2,3-b][1]benzofuran-2-ylanthracene-1,2,3,4,5,6,7,8-octol.

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

The canonical SMILES for 9-naphthalen-1-yl-10-naphtho[2,3-b][1]benzofuran-2-ylanthracene-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(-c3ccc4oc5cc6ccccc6cc5c4c3)c2c1O.

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

The InChIKey is SZCZRPRTBLUVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24O9/c41-33-29-27(20-12-13-25-23(15-20)24-14-18-7-1-2-8-19(18)16-26(24)49-25)30-32(36(44)40(48)38(46)34(30)42)28(31(29)35(43)39(47)37(33)45)22-11-5-9-17-6-3-4-10-21(17)22/h1-16,41-48H.

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

9-naphthalen-1-yl-10-naphtho[2,3-b][1]benzofuran-2-ylanthracene-1,2,3,4,5,6,7,8-octol has a molecular weight of 648.62 g/mol, XLogP of 9.18, 2 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-naphtho[2,3-b][1]benzofuran-2-ylanthracene-1,2,3,4,5,6,7,8-octol is sourced from PubChem (CID 160732184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).