1-(10-bromoanthracen-9-yl)dibenzofuran-2,3,4-triol

C26H15BrO4 — CID 142377521

IUPAC1-(10-bromoanthracen-9-yl)dibenzofuran-2,3,4-triol
SMILESOc1c(O)c(-c2c3ccccc3c(Br)c3ccccc23)c2c(oc3ccccc32)c1O
InChIInChI=1S/C26H15BrO4/c27-22-15-9-3-1-7-13(15)19(14-8-2-4-10-16(14)22)21-20-17-11-5-6-12-18(17)31-26(20)25(30)24(29)23(21)28/h1-12,28-30H
InChIKeyLQNGTMVRVBHWSJ-UHFFFAOYSA-N
MW471.31 g/mol
LogP7.44
Rot. Bonds1

About 1-(10-bromoanthracen-9-yl)dibenzofuran-2,3,4-triol

1-(10-bromoanthracen-9-yl)dibenzofuran-2,3,4-triol (PubChem CID 142377521) has the molecular formula C26H15BrO4 and a molecular weight of 471.31 g/mol. Its IUPAC name is 1-(10-bromoanthracen-9-yl)dibenzofuran-2,3,4-triol.

Molecular Properties

Compound Name1-(10-bromoanthracen-9-yl)dibenzofuran-2,3,4-triol
PubChem CID142377521
Molecular FormulaC26H15BrO4
Molecular Weight471.31 g/mol
Exact Mass470.02
IUPAC Name1-(10-bromoanthracen-9-yl)dibenzofuran-2,3,4-triol
SMILESOc1c(O)c(-c2c3ccccc3c(Br)c3ccccc23)c2c(oc3ccccc32)c1O
InChIInChI=1S/C26H15BrO4/c27-22-15-9-3-1-7-13(15)19(14-8-2-4-10-16(14)22)21-20-17-11-5-6-12-18(17)31-26(20)25(30)24(29)23(21)28/h1-12,28-30H
InChIKeyLQNGTMVRVBHWSJ-UHFFFAOYSA-N
XLogP7.44
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.31
LogP ≤ 57.44
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-anthracen-9-yldibenzofuran-2,3,4-triol
CID 142377523
CID 174047187
CID 174047187
6-[10-(1-dibenzofuran-2-yldibenzofuran-4-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol
CID 146650073
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
6-(10-bromoanthracen-9-yl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
CID 167187045
2,4-dibromo-1,3-dihydroxyxanthen-9-one
CID 139085816
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
5-(10-bromoanthracen-9-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
CID 170205248
6-[10-(3-phenyldibenzofuran-1-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol
CID 162140725
1-(10-bromoanthracen-9-yl)-7-chlorodibenzofuran
CID 156695180
8-anthracen-9-yldibenzofuran-1,2,3,4,6,7,9-heptol
CID 142377573
11-(10-dibenzofuran-1-ylanthracen-9-yl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 166897090

Frequently Asked Questions

What is the IUPAC name of 1-(10-bromoanthracen-9-yl)dibenzofuran-2,3,4-triol?
The IUPAC name of 1-(10-bromoanthracen-9-yl)dibenzofuran-2,3,4-triol (CID 142377521) is 1-(10-bromoanthracen-9-yl)dibenzofuran-2,3,4-triol.
What is the SMILES notation for 1-(10-bromoanthracen-9-yl)dibenzofuran-2,3,4-triol?
The canonical SMILES for 1-(10-bromoanthracen-9-yl)dibenzofuran-2,3,4-triol is Oc1c(O)c(-c2c3ccccc3c(Br)c3ccccc23)c2c(oc3ccccc32)c1O.
What is the InChIKey of 1-(10-bromoanthracen-9-yl)dibenzofuran-2,3,4-triol?
The InChIKey is LQNGTMVRVBHWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15BrO4/c27-22-15-9-3-1-7-13(15)19(14-8-2-4-10-16(14)22)21-20-17-11-5-6-12-18(17)31-26(20)25(30)24(29)23(21)28/h1-12,28-30H.
What are the key properties of 1-(10-bromoanthracen-9-yl)dibenzofuran-2,3,4-triol?
1-(10-bromoanthracen-9-yl)dibenzofuran-2,3,4-triol has a molecular weight of 471.31 g/mol, XLogP of 7.44, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(10-bromoanthracen-9-yl)dibenzofuran-2,3,4-triol is sourced from PubChem (CID 142377521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).