9-(3-dibenzofuran-1-ylphenyl)-10-(2,3,4,5,6,7,8-heptahydroxynaphthalen-1-yl)anthracene-1,2,3,4,5,6,7,8-octol

C42H26O16 — CID 163573401

About 9-(3-dibenzofuran-1-ylphenyl)-10-(2,3,4,5,6,7,8-heptahydroxynaphthalen-1-yl)anthracene-1,2,3,4,5,6,7,8-octol

9-(3-dibenzofuran-1-ylphenyl)-10-(2,3,4,5,6,7,8-heptahydroxynaphthalen-1-yl)anthracene-1,2,3,4,5,6,7,8-octol (PubChem CID 163573401) has the molecular formula C42H26O16 and a molecular weight of 786.65 g/mol. Its IUPAC name is 9-(3-dibenzofuran-1-ylphenyl)-10-(2,3,4,5,6,7,8-heptahydroxynaphthalen-1-yl)anthracene-1,2,3,4,5,6,7,8-octol.

Molecular Properties

• Compound Name: 9-(3-dibenzofuran-1-ylphenyl)-10-(2,3,4,5,6,7,8-heptahydroxynaphthalen-1-yl)anthracene-1,2,3,4,5,6,7,8-octol
• PubChem CID: 163573401
• Molecular Formula: C42H26O16
• Molecular Weight: 786.65 g/mol
• Exact Mass: 786.12
• IUPAC Name: 9-(3-dibenzofuran-1-ylphenyl)-10-(2,3,4,5,6,7,8-heptahydroxynaphthalen-1-yl)anthracene-1,2,3,4,5,6,7,8-octol
• SMILES: Oc1c(O)c(O)c2c(-c3c4c(O)c(O)c(O)c(O)c4c(-c4cccc(-c5cccc6oc7ccccc7c56)c4)c4c(O)c(O)c(O)c(O)c34)c(O)c(O)c(O)c2c1O
• InChI: InChI=1S/C42H26O16/c43-28-21-18(13-6-3-5-12(11-13)14-8-4-10-17-19(14)15-7-1-2-9-16(15)58-17)22-24(32(47)40(55)38(53)29(22)44)20(23(21)31(46)39(54)37(28)52)25-26-27(34(49)36(51)30(25)45)35(50)42(57)41(56)33(26)48/h1-11,43-57H
• InChIKey: GBIOBXFRNXOFBK-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 316.59 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 16
• Rotatable Bonds: 3
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	786.65
LogP ≤ 5	7.63
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 9-(3-dibenzofuran-1-ylphenyl)-10-(2,3,4,5,6,7,8-heptahydroxynaphthalen-1-yl)anthracene-1,2,3,4,5,6,7,8-octol?

The IUPAC name of 9-(3-dibenzofuran-1-ylphenyl)-10-(2,3,4,5,6,7,8-heptahydroxynaphthalen-1-yl)anthracene-1,2,3,4,5,6,7,8-octol (CID 163573401) is 9-(3-dibenzofuran-1-ylphenyl)-10-(2,3,4,5,6,7,8-heptahydroxynaphthalen-1-yl)anthracene-1,2,3,4,5,6,7,8-octol.

What is the SMILES notation for 9-(3-dibenzofuran-1-ylphenyl)-10-(2,3,4,5,6,7,8-heptahydroxynaphthalen-1-yl)anthracene-1,2,3,4,5,6,7,8-octol?

The canonical SMILES for 9-(3-dibenzofuran-1-ylphenyl)-10-(2,3,4,5,6,7,8-heptahydroxynaphthalen-1-yl)anthracene-1,2,3,4,5,6,7,8-octol is Oc1c(O)c(O)c2c(-c3c4c(O)c(O)c(O)c(O)c4c(-c4cccc(-c5cccc6oc7ccccc7c56)c4)c4c(O)c(O)c(O)c(O)c34)c(O)c(O)c(O)c2c1O.

What is the InChIKey of 9-(3-dibenzofuran-1-ylphenyl)-10-(2,3,4,5,6,7,8-heptahydroxynaphthalen-1-yl)anthracene-1,2,3,4,5,6,7,8-octol?

The InChIKey is GBIOBXFRNXOFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26O16/c43-28-21-18(13-6-3-5-12(11-13)14-8-4-10-17-19(14)15-7-1-2-9-16(15)58-17)22-24(32(47)40(55)38(53)29(22)44)20(23(21)31(46)39(54)37(28)52)25-26-27(34(49)36(51)30(25)45)35(50)42(57)41(56)33(26)48/h1-11,43-57H.

What are the key properties of 9-(3-dibenzofuran-1-ylphenyl)-10-(2,3,4,5,6,7,8-heptahydroxynaphthalen-1-yl)anthracene-1,2,3,4,5,6,7,8-octol?

9-(3-dibenzofuran-1-ylphenyl)-10-(2,3,4,5,6,7,8-heptahydroxynaphthalen-1-yl)anthracene-1,2,3,4,5,6,7,8-octol has a molecular weight of 786.65 g/mol, XLogP of 7.63, 3 rotatable bonds, 15 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3-dibenzofuran-1-ylphenyl)-10-(2,3,4,5,6,7,8-heptahydroxynaphthalen-1-yl)anthracene-1,2,3,4,5,6,7,8-octol is sourced from PubChem (CID 163573401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).