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

C32H20O12 — CID 163698610

IUPAC6-(2,3,6,7-tetrahydroxy-10-phenylanthracen-9-yl)dibenzofuran-1,2,3,4,7,8,9-heptol
SMILESOc1cc2c(-c3ccccc3)c3cc(O)c(O)cc3c(-c3c(O)c(O)c(O)c4c3oc3c(O)c(O)c(O)c(O)c34)c2cc1O
InChIInChI=1S/C32H20O12/c33-15-6-11-13(8-17(15)35)20(14-9-18(36)16(34)7-12(14)19(11)10-4-2-1-3-5-10)21-24(37)27(40)25(38)22-23-26(39)28(41)29(42)30(43)32(23)44-31(21)22/h1-9,33-43H
InChIKeyJZALKBKTLNXYFB-UHFFFAOYSA-N
MW596.50 g/mol
LogP5.99
Rot. Bonds2

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

6-(2,3,6,7-tetrahydroxy-10-phenylanthracen-9-yl)dibenzofuran-1,2,3,4,7,8,9-heptol (PubChem CID 163698610) has the molecular formula C32H20O12 and a molecular weight of 596.50 g/mol. Its IUPAC name is 6-(2,3,6,7-tetrahydroxy-10-phenylanthracen-9-yl)dibenzofuran-1,2,3,4,7,8,9-heptol.

Molecular Properties

Compound Name6-(2,3,6,7-tetrahydroxy-10-phenylanthracen-9-yl)dibenzofuran-1,2,3,4,7,8,9-heptol
PubChem CID163698610
Molecular FormulaC32H20O12
Molecular Weight596.50 g/mol
Exact Mass596.10
IUPAC Name6-(2,3,6,7-tetrahydroxy-10-phenylanthracen-9-yl)dibenzofuran-1,2,3,4,7,8,9-heptol
SMILESOc1cc2c(-c3ccccc3)c3cc(O)c(O)cc3c(-c3c(O)c(O)c(O)c4c3oc3c(O)c(O)c(O)c(O)c34)c2cc1O
InChIInChI=1S/C32H20O12/c33-15-6-11-13(8-17(15)35)20(14-9-18(36)16(34)7-12(14)19(11)10-4-2-1-3-5-10)21-24(37)27(40)25(38)22-23-26(39)28(41)29(42)30(43)32(23)44-31(21)22/h1-9,33-43H
InChIKeyJZALKBKTLNXYFB-UHFFFAOYSA-N
XLogP5.99
TPSA235.67 Ų
H-Bond Donors11
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500596.50
LogP ≤ 55.99
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-(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-[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
8-(2,3,6,7-tetrahydroxy-10-naphthalen-1-ylanthracen-9-yl)dibenzofuran-1,2,3,4,6,7,9-heptol
CID 163832230
6-anthracen-9-yldibenzofuran-1,2,3,4,7,8,9-heptol;ethane
CID 142377570
8-anthracen-9-yldibenzofuran-1,2,3,4,6,7,9-heptol
CID 142377573
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
1,4-diphenylnaphtho[1,2-b][1]benzofuran-2,3,10-triol
CID 132583689
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
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
7,14-diphenylpentacene-5,12-diol
CID 91191463
4-(2,3,4,5,6-pentahydroxyphenyl)-21-[4-[(3,10,11,12-tetrahydroxy-4,21-diphenyl-27-oxaheptacyclo[12.11.1.16,9.02,7.08,13.015,20.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14(26),15,17,19,21,23-tridecaen-5-yl)oxy]phenyl]-27-oxaheptacyclo[12.11.1.16,9.02,7.08,13.015,20.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14(26),15,17,19,21,23-tridecaene-3,5,10,11,12-pentol
CID 163743088

Frequently Asked Questions

What is the IUPAC name of 6-(2,3,6,7-tetrahydroxy-10-phenylanthracen-9-yl)dibenzofuran-1,2,3,4,7,8,9-heptol?
The IUPAC name of 6-(2,3,6,7-tetrahydroxy-10-phenylanthracen-9-yl)dibenzofuran-1,2,3,4,7,8,9-heptol (CID 163698610) is 6-(2,3,6,7-tetrahydroxy-10-phenylanthracen-9-yl)dibenzofuran-1,2,3,4,7,8,9-heptol.
What is the SMILES notation for 6-(2,3,6,7-tetrahydroxy-10-phenylanthracen-9-yl)dibenzofuran-1,2,3,4,7,8,9-heptol?
The canonical SMILES for 6-(2,3,6,7-tetrahydroxy-10-phenylanthracen-9-yl)dibenzofuran-1,2,3,4,7,8,9-heptol is Oc1cc2c(-c3ccccc3)c3cc(O)c(O)cc3c(-c3c(O)c(O)c(O)c4c3oc3c(O)c(O)c(O)c(O)c34)c2cc1O.
What is the InChIKey of 6-(2,3,6,7-tetrahydroxy-10-phenylanthracen-9-yl)dibenzofuran-1,2,3,4,7,8,9-heptol?
The InChIKey is JZALKBKTLNXYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20O12/c33-15-6-11-13(8-17(15)35)20(14-9-18(36)16(34)7-12(14)19(11)10-4-2-1-3-5-10)21-24(37)27(40)25(38)22-23-26(39)28(41)29(42)30(43)32(23)44-31(21)22/h1-9,33-43H.
What are the key properties of 6-(2,3,6,7-tetrahydroxy-10-phenylanthracen-9-yl)dibenzofuran-1,2,3,4,7,8,9-heptol?
6-(2,3,6,7-tetrahydroxy-10-phenylanthracen-9-yl)dibenzofuran-1,2,3,4,7,8,9-heptol has a molecular weight of 596.50 g/mol, XLogP of 5.99, 2 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3,6,7-tetrahydroxy-10-phenylanthracen-9-yl)dibenzofuran-1,2,3,4,7,8,9-heptol is sourced from PubChem (CID 163698610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).