6-anthracen-9-yldibenzofuran-1,2,3,4,7,8,9-heptol;ethane

C28H22O8 — CID 142377570

IUPAC6-anthracen-9-yldibenzofuran-1,2,3,4,7,8,9-heptol;ethane
SMILESCC.Oc1c(O)c(O)c2c(oc3c(-c4c5ccccc5cc5ccccc45)c(O)c(O)c(O)c32)c1O
InChIInChI=1S/C26H16O8.C2H6/c27-18-15(14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14)25-16(19(28)21(18)30)17-20(29)22(31)23(32)24(33)26(17)34-25;1-2/h1-9,27-33H;1-2H3
InChIKeyCJYJICNJAGMPNF-UHFFFAOYSA-N
MW486.48 g/mol
LogP6.52
Rot. Bonds1

About 6-anthracen-9-yldibenzofuran-1,2,3,4,7,8,9-heptol;ethane

6-anthracen-9-yldibenzofuran-1,2,3,4,7,8,9-heptol;ethane (PubChem CID 142377570) has the molecular formula C28H22O8 and a molecular weight of 486.48 g/mol. Its IUPAC name is 6-anthracen-9-yldibenzofuran-1,2,3,4,7,8,9-heptol;ethane.

Molecular Properties

Compound Name6-anthracen-9-yldibenzofuran-1,2,3,4,7,8,9-heptol;ethane
PubChem CID142377570
Molecular FormulaC28H22O8
Molecular Weight486.48 g/mol
Exact Mass486.13
IUPAC Name6-anthracen-9-yldibenzofuran-1,2,3,4,7,8,9-heptol;ethane
SMILESCC.Oc1c(O)c(O)c2c(oc3c(-c4c5ccccc5cc5ccccc45)c(O)c(O)c(O)c32)c1O
InChIInChI=1S/C26H16O8.C2H6/c27-18-15(14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14)25-16(19(28)21(18)30)17-20(29)22(31)23(32)24(33)26(17)34-25;1-2/h1-9,27-33H;1-2H3
InChIKeyCJYJICNJAGMPNF-UHFFFAOYSA-N
XLogP6.52
TPSA154.75 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500486.48
LogP ≤ 56.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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
1-anthracen-9-yldibenzofuran-2,3,4-triol
CID 142377523
6-(2,3,6,7-tetrahydroxy-10-phenylanthracen-9-yl)dibenzofuran-1,2,3,4,7,8,9-heptol
CID 163698610
8-(2,3,6,7-tetrahydroxy-10-naphthalen-1-ylanthracen-9-yl)dibenzofuran-1,2,3,4,6,7,9-heptol
CID 163832230
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
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-[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
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
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
8-[1,2,3,4,5,6,8-heptahydroxy-10-(2,3,4,5,6-pentahydroxyphenyl)-7-[2,3,4,5-tetrahydroxy-6-(2,3,4,5,6-pentahydroxyphenyl)phenyl]anthracen-9-yl]dibenzofuran-1,2,3,4,6,7,9-heptol
CID 163595240
9-anthracen-9-ylanthracene;toluene
CID 86148014
acetonitrile;9-anthracen-9-ylanthracene
CID 71362371

Frequently Asked Questions

What is the IUPAC name of 6-anthracen-9-yldibenzofuran-1,2,3,4,7,8,9-heptol;ethane?
The IUPAC name of 6-anthracen-9-yldibenzofuran-1,2,3,4,7,8,9-heptol;ethane (CID 142377570) is 6-anthracen-9-yldibenzofuran-1,2,3,4,7,8,9-heptol;ethane.
What is the SMILES notation for 6-anthracen-9-yldibenzofuran-1,2,3,4,7,8,9-heptol;ethane?
The canonical SMILES for 6-anthracen-9-yldibenzofuran-1,2,3,4,7,8,9-heptol;ethane is CC.Oc1c(O)c(O)c2c(oc3c(-c4c5ccccc5cc5ccccc45)c(O)c(O)c(O)c32)c1O.
What is the InChIKey of 6-anthracen-9-yldibenzofuran-1,2,3,4,7,8,9-heptol;ethane?
The InChIKey is CJYJICNJAGMPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16O8.C2H6/c27-18-15(14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14)25-16(19(28)21(18)30)17-20(29)22(31)23(32)24(33)26(17)34-25;1-2/h1-9,27-33H;1-2H3.
What are the key properties of 6-anthracen-9-yldibenzofuran-1,2,3,4,7,8,9-heptol;ethane?
6-anthracen-9-yldibenzofuran-1,2,3,4,7,8,9-heptol;ethane has a molecular weight of 486.48 g/mol, XLogP of 6.52, 1 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-anthracen-9-yldibenzofuran-1,2,3,4,7,8,9-heptol;ethane is sourced from PubChem (CID 142377570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).