3,6-bis(4-hydroxyphenyl)-5-(2-methyl-10-naphtho[2,3-b][1]benzofuran-1-yl-1,2-dihydroanthracen-9-yl)benzene-1,2,4-triol

C49H34O6 — CID 170277764

IUPAC3,6-bis(4-hydroxyphenyl)-5-(2-methyl-10-naphtho[2,3-b][1]benzofuran-1-yl-1,2-dihydroanthracen-9-yl)benzene-1,2,4-triol
SMILESCC1C=Cc2c(c(-c3c(O)c(-c4ccc(O)cc4)c(O)c(O)c3-c3ccc(O)cc3)c3ccccc3c2-c2cccc3oc4cc5ccccc5cc4c23)C1
InChIInChI=1S/C49H34O6/c1-26-13-22-35-37(23-26)45(46-41(27-14-18-31(50)19-15-27)48(53)49(54)42(47(46)52)28-16-20-32(51)21-17-28)34-10-5-4-9-33(34)43(35)36-11-6-12-39-44(36)38-24-29-7-2-3-8-30(29)25-40(38)55-39/h2-22,24-26,50-54H,23H2,1H3
InChIKeyPEWRWGLZKQTXIW-UHFFFAOYSA-N
MW718.81 g/mol
LogP12.29
Rot. Bonds4

About 3,6-bis(4-hydroxyphenyl)-5-(2-methyl-10-naphtho[2,3-b][1]benzofuran-1-yl-1,2-dihydroanthracen-9-yl)benzene-1,2,4-triol

3,6-bis(4-hydroxyphenyl)-5-(2-methyl-10-naphtho[2,3-b][1]benzofuran-1-yl-1,2-dihydroanthracen-9-yl)benzene-1,2,4-triol (PubChem CID 170277764) has the molecular formula C49H34O6 and a molecular weight of 718.81 g/mol. Its IUPAC name is 3,6-bis(4-hydroxyphenyl)-5-(2-methyl-10-naphtho[2,3-b][1]benzofuran-1-yl-1,2-dihydroanthracen-9-yl)benzene-1,2,4-triol.

Molecular Properties

Compound Name3,6-bis(4-hydroxyphenyl)-5-(2-methyl-10-naphtho[2,3-b][1]benzofuran-1-yl-1,2-dihydroanthracen-9-yl)benzene-1,2,4-triol
PubChem CID170277764
Molecular FormulaC49H34O6
Molecular Weight718.81 g/mol
Exact Mass718.24
IUPAC Name3,6-bis(4-hydroxyphenyl)-5-(2-methyl-10-naphtho[2,3-b][1]benzofuran-1-yl-1,2-dihydroanthracen-9-yl)benzene-1,2,4-triol
SMILESCC1C=Cc2c(c(-c3c(O)c(-c4ccc(O)cc4)c(O)c(O)c3-c3ccc(O)cc3)c3ccccc3c2-c2cccc3oc4cc5ccccc5cc4c23)C1
InChIInChI=1S/C49H34O6/c1-26-13-22-35-37(23-26)45(46-41(27-14-18-31(50)19-15-27)48(53)49(54)42(47(46)52)28-16-20-32(51)21-17-28)34-10-5-4-9-33(34)43(35)36-11-6-12-39-44(36)38-24-29-7-2-3-8-30(29)25-40(38)55-39/h2-22,24-26,50-54H,23H2,1H3
InChIKeyPEWRWGLZKQTXIW-UHFFFAOYSA-N
XLogP12.29
TPSA114.29 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.81
LogP ≤ 512.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

1-(10-naphthalen-1-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran
CID 122415544
1-[3,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 170653285
1-[10-(3,4-diphenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 155203981
1-[3-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran
CID 164779542
9-naphtho[2,3-b][1]benzofuran-1-yl-10-[2-(4-phenylphenyl)phenyl]anthracene-1,2,3,4,5,6,7,8-octol
CID 158025600
1-[4-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran
CID 170653464
1-[3-phenyl-10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 170653803
1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran
CID 164779496
2-dibenzofuran-1-yl-4-(2-dibenzofuran-1-yldibenzofuran-1-yl)-6-(7-methyl-7,8-dihydronaphthalen-2-yl)-1,3,5-triazine
CID 170130251
9-naphthalen-1-yl-10-naphtho[2,3-b][1]benzofuran-2-ylanthracene-1,2,3,4,5,6,7,8-octol
CID 160732184
1-(1,2,3,4,5,6,7,8-octamethyl-10-naphthalen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran
CID 167687293
1-[10-(2,6-dideuterio-4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 170654026

Frequently Asked Questions

What is the IUPAC name of 3,6-bis(4-hydroxyphenyl)-5-(2-methyl-10-naphtho[2,3-b][1]benzofuran-1-yl-1,2-dihydroanthracen-9-yl)benzene-1,2,4-triol?
The IUPAC name of 3,6-bis(4-hydroxyphenyl)-5-(2-methyl-10-naphtho[2,3-b][1]benzofuran-1-yl-1,2-dihydroanthracen-9-yl)benzene-1,2,4-triol (CID 170277764) is 3,6-bis(4-hydroxyphenyl)-5-(2-methyl-10-naphtho[2,3-b][1]benzofuran-1-yl-1,2-dihydroanthracen-9-yl)benzene-1,2,4-triol.
What is the SMILES notation for 3,6-bis(4-hydroxyphenyl)-5-(2-methyl-10-naphtho[2,3-b][1]benzofuran-1-yl-1,2-dihydroanthracen-9-yl)benzene-1,2,4-triol?
The canonical SMILES for 3,6-bis(4-hydroxyphenyl)-5-(2-methyl-10-naphtho[2,3-b][1]benzofuran-1-yl-1,2-dihydroanthracen-9-yl)benzene-1,2,4-triol is CC1C=Cc2c(c(-c3c(O)c(-c4ccc(O)cc4)c(O)c(O)c3-c3ccc(O)cc3)c3ccccc3c2-c2cccc3oc4cc5ccccc5cc4c23)C1.
What is the InChIKey of 3,6-bis(4-hydroxyphenyl)-5-(2-methyl-10-naphtho[2,3-b][1]benzofuran-1-yl-1,2-dihydroanthracen-9-yl)benzene-1,2,4-triol?
The InChIKey is PEWRWGLZKQTXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34O6/c1-26-13-22-35-37(23-26)45(46-41(27-14-18-31(50)19-15-27)48(53)49(54)42(47(46)52)28-16-20-32(51)21-17-28)34-10-5-4-9-33(34)43(35)36-11-6-12-39-44(36)38-24-29-7-2-3-8-30(29)25-40(38)55-39/h2-22,24-26,50-54H,23H2,1H3.
What are the key properties of 3,6-bis(4-hydroxyphenyl)-5-(2-methyl-10-naphtho[2,3-b][1]benzofuran-1-yl-1,2-dihydroanthracen-9-yl)benzene-1,2,4-triol?
3,6-bis(4-hydroxyphenyl)-5-(2-methyl-10-naphtho[2,3-b][1]benzofuran-1-yl-1,2-dihydroanthracen-9-yl)benzene-1,2,4-triol has a molecular weight of 718.81 g/mol, XLogP of 12.29, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(4-hydroxyphenyl)-5-(2-methyl-10-naphtho[2,3-b][1]benzofuran-1-yl-1,2-dihydroanthracen-9-yl)benzene-1,2,4-triol is sourced from PubChem (CID 170277764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).