6-[10-(6-naphthalen-1-yldibenzofuran-2-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol

C42H26O6 — CID 163666775

About 6-[10-(6-naphthalen-1-yldibenzofuran-2-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol

6-[10-(6-naphthalen-1-yldibenzofuran-2-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol (PubChem CID 163666775) has the molecular formula C42H26O6 and a molecular weight of 626.66 g/mol. Its IUPAC name is 6-[10-(6-naphthalen-1-yldibenzofuran-2-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol.

Molecular Properties

• Compound Name: 6-[10-(6-naphthalen-1-yldibenzofuran-2-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol
• PubChem CID: 163666775
• Molecular Formula: C42H26O6
• Molecular Weight: 626.66 g/mol
• Exact Mass: 626.17
• IUPAC Name: 6-[10-(6-naphthalen-1-yldibenzofuran-2-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol
• SMILES: Oc1c(O)c(O)c(-c2c3ccccc3c(-c3ccc4oc5c(-c6cccc7ccccc67)cccc5c4c3)c3ccccc23)c(O)c1O
• InChI: InChI=1S/C42H26O6/c43-37-36(38(44)40(46)41(47)39(37)45)35-28-14-5-3-12-26(28)34(27-13-4-6-15-29(27)35)23-19-20-33-32(21-23)31-18-8-17-30(42(31)48-33)25-16-7-10-22-9-1-2-11-24(22)25/h1-21,43-47H
• InChIKey: IZDPMHGZECAAFJ-UHFFFAOYSA-N
• XLogP: 10.57
• TPSA: 114.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.66
LogP ≤ 5	10.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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 6-[10-(6-naphthalen-1-yldibenzofuran-2-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol?

The IUPAC name of 6-[10-(6-naphthalen-1-yldibenzofuran-2-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol (CID 163666775) is 6-[10-(6-naphthalen-1-yldibenzofuran-2-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol.

What is the SMILES notation for 6-[10-(6-naphthalen-1-yldibenzofuran-2-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol?

The canonical SMILES for 6-[10-(6-naphthalen-1-yldibenzofuran-2-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol is Oc1c(O)c(O)c(-c2c3ccccc3c(-c3ccc4oc5c(-c6cccc7ccccc67)cccc5c4c3)c3ccccc23)c(O)c1O.

What is the InChIKey of 6-[10-(6-naphthalen-1-yldibenzofuran-2-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol?

The InChIKey is IZDPMHGZECAAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26O6/c43-37-36(38(44)40(46)41(47)39(37)45)35-28-14-5-3-12-26(28)34(27-13-4-6-15-29(27)35)23-19-20-33-32(21-23)31-18-8-17-30(42(31)48-33)25-16-7-10-22-9-1-2-11-24(22)25/h1-21,43-47H.

What are the key properties of 6-[10-(6-naphthalen-1-yldibenzofuran-2-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol?

6-[10-(6-naphthalen-1-yldibenzofuran-2-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol has a molecular weight of 626.66 g/mol, XLogP of 10.57, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[10-(6-naphthalen-1-yldibenzofuran-2-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol is sourced from PubChem (CID 163666775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).