1-anthracen-9-yldibenzofuran-2,3,4-triol

C26H16O4 — CID 142377523

IUPAC1-anthracen-9-yldibenzofuran-2,3,4-triol
SMILESOc1c(O)c(-c2c3ccccc3cc3ccccc23)c2c(oc3ccccc32)c1O
InChIInChI=1S/C26H16O4/c27-23-22(21-18-11-5-6-12-19(18)30-26(21)25(29)24(23)28)20-16-9-3-1-7-14(16)13-15-8-2-4-10-17(15)20/h1-13,27-29H
InChIKeyPGCMVNGOSLRPSK-UHFFFAOYSA-N
MW392.41 g/mol
LogP6.68
Rot. Bonds1

About 1-anthracen-9-yldibenzofuran-2,3,4-triol

1-anthracen-9-yldibenzofuran-2,3,4-triol (PubChem CID 142377523) has the molecular formula C26H16O4 and a molecular weight of 392.41 g/mol. Its IUPAC name is 1-anthracen-9-yldibenzofuran-2,3,4-triol.

Molecular Properties

Compound Name1-anthracen-9-yldibenzofuran-2,3,4-triol
PubChem CID142377523
Molecular FormulaC26H16O4
Molecular Weight392.41 g/mol
Exact Mass392.10
IUPAC Name1-anthracen-9-yldibenzofuran-2,3,4-triol
SMILESOc1c(O)c(-c2c3ccccc3cc3ccccc23)c2c(oc3ccccc32)c1O
InChIInChI=1S/C26H16O4/c27-23-22(21-18-11-5-6-12-19(18)30-26(21)25(29)24(23)28)20-16-9-3-1-7-14(16)13-15-8-2-4-10-17(15)20/h1-13,27-29H
InChIKeyPGCMVNGOSLRPSK-UHFFFAOYSA-N
XLogP6.68
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.41
LogP ≤ 56.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1-(10-bromoanthracen-9-yl)dibenzofuran-2,3,4-triol
CID 142377521
8-anthracen-9-yldibenzofuran-1,2,3,4,6,7,9-heptol
CID 142377573
6-anthracen-9-yldibenzofuran-1,2,3,4,7,8,9-heptol;ethane
CID 142377570
4-anthracen-9-yldibenzofuran
CID 167187282
6-[10-(3-naphthalen-1-yldibenzofuran-1-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol
CID 167074603
CID 148500416
CID 148500416
4-naphtho[3,2-b][1]benzofuran-11-ylbenzene-1,3-diol
CID 18687862
8-anthracen-9-yl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene
CID 170654328
2-indeno[1,2-c]chromen-6-ylphenol
CID 102205872
6-[10-[4-(4-dibenzofuran-4-yldibenzofuran-2-yl)naphthalen-2-yl]anthracen-9-yl]benzene-1,2,3,4,5-pentol
CID 163708347
6-[10-(1-dibenzofuran-2-yldibenzofuran-4-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol
CID 146650073
9-(4-dibenzofuran-4-ylphenyl)-10-naphthalen-2-ylanthracene-1,2,3,4,5,6,7,8-octol
CID 163590841

Frequently Asked Questions

What is the IUPAC name of 1-anthracen-9-yldibenzofuran-2,3,4-triol?
The IUPAC name of 1-anthracen-9-yldibenzofuran-2,3,4-triol (CID 142377523) is 1-anthracen-9-yldibenzofuran-2,3,4-triol.
What is the SMILES notation for 1-anthracen-9-yldibenzofuran-2,3,4-triol?
The canonical SMILES for 1-anthracen-9-yldibenzofuran-2,3,4-triol is Oc1c(O)c(-c2c3ccccc3cc3ccccc23)c2c(oc3ccccc32)c1O.
What is the InChIKey of 1-anthracen-9-yldibenzofuran-2,3,4-triol?
The InChIKey is PGCMVNGOSLRPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16O4/c27-23-22(21-18-11-5-6-12-19(18)30-26(21)25(29)24(23)28)20-16-9-3-1-7-14(16)13-15-8-2-4-10-17(15)20/h1-13,27-29H.
What are the key properties of 1-anthracen-9-yldibenzofuran-2,3,4-triol?
1-anthracen-9-yldibenzofuran-2,3,4-triol has a molecular weight of 392.41 g/mol, XLogP of 6.68, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anthracen-9-yldibenzofuran-2,3,4-triol is sourced from PubChem (CID 142377523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).