8-(2,3,4,5,6-pentahydroxyphenyl)-3-[10-(2,3,5,6-tetrahydroxy-4-phenylphenyl)anthracen-9-yl]dibenzofuran-1,2,4,6,7,9-hexol

C44H28O16 — CID 163429697

About 8-(2,3,4,5,6-pentahydroxyphenyl)-3-[10-(2,3,5,6-tetrahydroxy-4-phenylphenyl)anthracen-9-yl]dibenzofuran-1,2,4,6,7,9-hexol

8-(2,3,4,5,6-pentahydroxyphenyl)-3-[10-(2,3,5,6-tetrahydroxy-4-phenylphenyl)anthracen-9-yl]dibenzofuran-1,2,4,6,7,9-hexol (PubChem CID 163429697) has the molecular formula C44H28O16 and a molecular weight of 812.69 g/mol. Its IUPAC name is 8-(2,3,4,5,6-pentahydroxyphenyl)-3-[10-(2,3,5,6-tetrahydroxy-4-phenylphenyl)anthracen-9-yl]dibenzofuran-1,2,4,6,7,9-hexol.

Molecular Properties

• Compound Name: 8-(2,3,4,5,6-pentahydroxyphenyl)-3-[10-(2,3,5,6-tetrahydroxy-4-phenylphenyl)anthracen-9-yl]dibenzofuran-1,2,4,6,7,9-hexol
• PubChem CID: 163429697
• Molecular Formula: C44H28O16
• Molecular Weight: 812.69 g/mol
• Exact Mass: 812.14
• IUPAC Name: 8-(2,3,4,5,6-pentahydroxyphenyl)-3-[10-(2,3,5,6-tetrahydroxy-4-phenylphenyl)anthracen-9-yl]dibenzofuran-1,2,4,6,7,9-hexol
• SMILES: Oc1c(O)c(O)c(-c2c(O)c(O)c3oc4c(O)c(-c5c6ccccc6c(-c6c(O)c(O)c(-c7ccccc7)c(O)c6O)c6ccccc56)c(O)c(O)c4c3c2O)c(O)c1O
• InChI: InChI=1S/C44H28O16/c45-28-24(25-34(51)39(56)41(58)40(57)35(25)52)36(53)42(59)44-26(28)27-37(54)33(50)23(38(55)43(27)60-44)21-17-12-6-4-10-15(17)20(16-11-5-7-13-18(16)21)22-31(48)29(46)19(30(47)32(22)49)14-8-2-1-3-9-14/h1-13,45-59H
• InChIKey: APLCJHDWPQCNIT-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 316.59 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 16
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	812.69
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	16

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 8-(2,3,4,5,6-pentahydroxyphenyl)-3-[10-(2,3,5,6-tetrahydroxy-4-phenylphenyl)anthracen-9-yl]dibenzofuran-1,2,4,6,7,9-hexol?

The IUPAC name of 8-(2,3,4,5,6-pentahydroxyphenyl)-3-[10-(2,3,5,6-tetrahydroxy-4-phenylphenyl)anthracen-9-yl]dibenzofuran-1,2,4,6,7,9-hexol (CID 163429697) is 8-(2,3,4,5,6-pentahydroxyphenyl)-3-[10-(2,3,5,6-tetrahydroxy-4-phenylphenyl)anthracen-9-yl]dibenzofuran-1,2,4,6,7,9-hexol.

What is the SMILES notation for 8-(2,3,4,5,6-pentahydroxyphenyl)-3-[10-(2,3,5,6-tetrahydroxy-4-phenylphenyl)anthracen-9-yl]dibenzofuran-1,2,4,6,7,9-hexol?

The canonical SMILES for 8-(2,3,4,5,6-pentahydroxyphenyl)-3-[10-(2,3,5,6-tetrahydroxy-4-phenylphenyl)anthracen-9-yl]dibenzofuran-1,2,4,6,7,9-hexol is Oc1c(O)c(O)c(-c2c(O)c(O)c3oc4c(O)c(-c5c6ccccc6c(-c6c(O)c(O)c(-c7ccccc7)c(O)c6O)c6ccccc56)c(O)c(O)c4c3c2O)c(O)c1O.

What is the InChIKey of 8-(2,3,4,5,6-pentahydroxyphenyl)-3-[10-(2,3,5,6-tetrahydroxy-4-phenylphenyl)anthracen-9-yl]dibenzofuran-1,2,4,6,7,9-hexol?

The InChIKey is APLCJHDWPQCNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28O16/c45-28-24(25-34(51)39(56)41(58)40(57)35(25)52)36(53)42(59)44-26(28)27-37(54)33(50)23(38(55)43(27)60-44)21-17-12-6-4-10-15(17)20(16-11-5-7-13-18(16)21)22-31(48)29(46)19(30(47)32(22)49)14-8-2-1-3-9-14/h1-13,45-59H.

What are the key properties of 8-(2,3,4,5,6-pentahydroxyphenyl)-3-[10-(2,3,5,6-tetrahydroxy-4-phenylphenyl)anthracen-9-yl]dibenzofuran-1,2,4,6,7,9-hexol?

8-(2,3,4,5,6-pentahydroxyphenyl)-3-[10-(2,3,5,6-tetrahydroxy-4-phenylphenyl)anthracen-9-yl]dibenzofuran-1,2,4,6,7,9-hexol has a molecular weight of 812.69 g/mol, XLogP of 8.14, 4 rotatable bonds, 15 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2,3,4,5,6-pentahydroxyphenyl)-3-[10-(2,3,5,6-tetrahydroxy-4-phenylphenyl)anthracen-9-yl]dibenzofuran-1,2,4,6,7,9-hexol is sourced from PubChem (CID 163429697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).