8-(2,3,6,7-tetrahydroxy-10-naphthalen-1-ylanthracen-9-yl)dibenzofuran-1,2,3,4,6,7,9-heptol

C36H22O12 — CID 163832230

IUPAC8-(2,3,6,7-tetrahydroxy-10-naphthalen-1-ylanthracen-9-yl)dibenzofuran-1,2,3,4,6,7,9-heptol
SMILESOc1cc2c(-c3c(O)c(O)c4oc5c(O)c(O)c(O)c(O)c5c4c3O)c3cc(O)c(O)cc3c(-c3cccc4ccccc34)c2cc1O
InChIInChI=1S/C36H22O12/c37-19-8-15-17(10-21(19)39)24(18-11-22(40)20(38)9-16(18)23(15)14-7-3-5-12-4-1-2-6-13(12)14)25-28(41)26-27-30(43)31(44)32(45)34(47)36(27)48-35(26)33(46)29(25)42/h1-11,37-47H
InChIKeyOEPKNSOPVGFCNP-UHFFFAOYSA-N
MW646.56 g/mol
LogP7.14
Rot. Bonds2

About 8-(2,3,6,7-tetrahydroxy-10-naphthalen-1-ylanthracen-9-yl)dibenzofuran-1,2,3,4,6,7,9-heptol

8-(2,3,6,7-tetrahydroxy-10-naphthalen-1-ylanthracen-9-yl)dibenzofuran-1,2,3,4,6,7,9-heptol (PubChem CID 163832230) has the molecular formula C36H22O12 and a molecular weight of 646.56 g/mol. Its IUPAC name is 8-(2,3,6,7-tetrahydroxy-10-naphthalen-1-ylanthracen-9-yl)dibenzofuran-1,2,3,4,6,7,9-heptol.

Molecular Properties

Compound Name8-(2,3,6,7-tetrahydroxy-10-naphthalen-1-ylanthracen-9-yl)dibenzofuran-1,2,3,4,6,7,9-heptol
PubChem CID163832230
Molecular FormulaC36H22O12
Molecular Weight646.56 g/mol
Exact Mass646.11
IUPAC Name8-(2,3,6,7-tetrahydroxy-10-naphthalen-1-ylanthracen-9-yl)dibenzofuran-1,2,3,4,6,7,9-heptol
SMILESOc1cc2c(-c3c(O)c(O)c4oc5c(O)c(O)c(O)c(O)c5c4c3O)c3cc(O)c(O)cc3c(-c3cccc4ccccc34)c2cc1O
InChIInChI=1S/C36H22O12/c37-19-8-15-17(10-21(19)39)24(18-11-22(40)20(38)9-16(18)23(15)14-7-3-5-12-4-1-2-6-13(12)14)25-28(41)26-27-30(43)31(44)32(45)34(47)36(27)48-35(26)33(46)29(25)42/h1-11,37-47H
InChIKeyOEPKNSOPVGFCNP-UHFFFAOYSA-N
XLogP7.14
TPSA235.67 Ų
H-Bond Donors11
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500646.56
LogP ≤ 57.14
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1012

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'}

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Related Compounds

8-anthracen-9-yldibenzofuran-1,2,3,4,6,7,9-heptol
CID 142377573
7-[3-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]naphtho[5,6-b][1]benzofuran-1,2,3,4,5,6,8,9,10-nonol
CID 163577288
7-[7-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[5,6-b][1]benzofuran-1,2,3,4,5,6,8,9,10-nonol
CID 163511513
6-(2,3,6,7-tetrahydroxy-10-phenylanthracen-9-yl)dibenzofuran-1,2,3,4,7,8,9-heptol
CID 163698610
6-anthracen-9-yldibenzofuran-1,2,3,4,7,8,9-heptol;ethane
CID 142377570
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
1-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]naphtho[6,7-b][1]benzofuran-2,3,4,6,7,8,9,10,11-nonol
CID 163882147
6-[10-(3-naphthalen-1-yldibenzofuran-1-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol
CID 167074603
2-[1,2,3,4,5,6,7,8-octahydroxy-10-(2,3,4,5,6-pentahydroxyphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran-1,3,4,6,8,9,10,11-octol
CID 166019914
7-[10-(2,3,6-trihydroxy-4,5-diphenylphenyl)anthracen-9-yl]naphtho[5,6-b][1]benzofuran-1,2,3,4,5,6,8,9,10-nonol
CID 161266318
3-methyl-6-(10-naphtho[1,2-b][1]benzofuran-10-ylanthracen-9-yl)benzene-1,2,4,5-tetrol
CID 170279692
6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]benzene-1,2,3,4,5-pentol
CID 162006914

Frequently Asked Questions

What is the IUPAC name of 8-(2,3,6,7-tetrahydroxy-10-naphthalen-1-ylanthracen-9-yl)dibenzofuran-1,2,3,4,6,7,9-heptol?
The IUPAC name of 8-(2,3,6,7-tetrahydroxy-10-naphthalen-1-ylanthracen-9-yl)dibenzofuran-1,2,3,4,6,7,9-heptol (CID 163832230) is 8-(2,3,6,7-tetrahydroxy-10-naphthalen-1-ylanthracen-9-yl)dibenzofuran-1,2,3,4,6,7,9-heptol.
What is the SMILES notation for 8-(2,3,6,7-tetrahydroxy-10-naphthalen-1-ylanthracen-9-yl)dibenzofuran-1,2,3,4,6,7,9-heptol?
The canonical SMILES for 8-(2,3,6,7-tetrahydroxy-10-naphthalen-1-ylanthracen-9-yl)dibenzofuran-1,2,3,4,6,7,9-heptol is Oc1cc2c(-c3c(O)c(O)c4oc5c(O)c(O)c(O)c(O)c5c4c3O)c3cc(O)c(O)cc3c(-c3cccc4ccccc34)c2cc1O.
What is the InChIKey of 8-(2,3,6,7-tetrahydroxy-10-naphthalen-1-ylanthracen-9-yl)dibenzofuran-1,2,3,4,6,7,9-heptol?
The InChIKey is OEPKNSOPVGFCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22O12/c37-19-8-15-17(10-21(19)39)24(18-11-22(40)20(38)9-16(18)23(15)14-7-3-5-12-4-1-2-6-13(12)14)25-28(41)26-27-30(43)31(44)32(45)34(47)36(27)48-35(26)33(46)29(25)42/h1-11,37-47H.
What are the key properties of 8-(2,3,6,7-tetrahydroxy-10-naphthalen-1-ylanthracen-9-yl)dibenzofuran-1,2,3,4,6,7,9-heptol?
8-(2,3,6,7-tetrahydroxy-10-naphthalen-1-ylanthracen-9-yl)dibenzofuran-1,2,3,4,6,7,9-heptol has a molecular weight of 646.56 g/mol, XLogP of 7.14, 2 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,3,6,7-tetrahydroxy-10-naphthalen-1-ylanthracen-9-yl)dibenzofuran-1,2,3,4,6,7,9-heptol is sourced from PubChem (CID 163832230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).