6-[10-(3-methoxynaphthalen-1-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol

C31H22O6 — CID 163532535

IUPAC6-[10-(3-methoxynaphthalen-1-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol
SMILESCOc1cc(-c2c3ccccc3c(-c3c(O)c(O)c(O)c(O)c3O)c3ccccc23)c2ccccc2c1
InChIInChI=1S/C31H22O6/c1-37-17-14-16-8-2-3-9-18(16)23(15-17)24-19-10-4-6-12-21(19)25(22-13-7-5-11-20(22)24)26-27(32)29(34)31(36)30(35)28(26)33/h2-15,32-36H,1H3
InChIKeyDUFDQLVXOBLQQJ-UHFFFAOYSA-N
MW490.51 g/mol
LogP7.02
Rot. Bonds3

About 6-[10-(3-methoxynaphthalen-1-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol

6-[10-(3-methoxynaphthalen-1-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol (PubChem CID 163532535) has the molecular formula C31H22O6 and a molecular weight of 490.51 g/mol. Its IUPAC name is 6-[10-(3-methoxynaphthalen-1-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol.

Molecular Properties

Compound Name6-[10-(3-methoxynaphthalen-1-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol
PubChem CID163532535
Molecular FormulaC31H22O6
Molecular Weight490.51 g/mol
Exact Mass490.14
IUPAC Name6-[10-(3-methoxynaphthalen-1-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol
SMILESCOc1cc(-c2c3ccccc3c(-c3c(O)c(O)c(O)c(O)c3O)c3ccccc23)c2ccccc2c1
InChIInChI=1S/C31H22O6/c1-37-17-14-16-8-2-3-9-18(16)23(15-17)24-19-10-4-6-12-21(19)25(22-13-7-5-11-20(22)24)26-27(32)29(34)31(36)30(35)28(26)33/h2-15,32-36H,1H3
InChIKeyDUFDQLVXOBLQQJ-UHFFFAOYSA-N
XLogP7.02
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.51
LogP ≤ 57.02
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

3-(2-hydroxy-3,5-dimethoxyphenyl)-1-[2-hydroxy-3-(2-hydroxy-3,5-dimethoxyphenyl)naphthalen-1-yl]naphthalen-2-ol
CID 71141860
6-[10-[3-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)phenyl]naphthalen-1-yl]anthracen-9-yl]benzene-1,2,3,4,5-pentol
CID 163601335
9-(2,6-dimethyl-4-naphthalen-1-ylphenyl)-10-(4-methoxy-2,6-dimethylphenyl)anthracene
CID 88542893
1-(2,4,6-trimethoxyphenyl)naphthalene
CID 71363627
9-naphthalen-1-yl-10-(10-phenanthren-9-ylanthracen-9-yl)anthracene
CID 140825341
3-methoxy-1-(3-methoxynaphthalen-1-yl)oxynaphthalene
CID 138737035
6-[10-(10-benzo[a]anthracen-6-ylanthracen-9-yl)anthracen-9-yl]benzo[a]anthracene
CID 59412752
4-methoxy-2-(5-methyl-4H-imidazol-2-yl)-6-naphthalen-1-ylphenol
CID 137301505
5-(3-methoxynaphthalen-1-yl)-1H-pyrazol-3-amine
CID 118614697
6-[10-(9H-cyclohepta[a]naphthalen-6-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol
CID 139515356
6-(6-methyl-12-phenanthren-9-ylbenzo[10]annulen-5-yl)benzene-1,2,3,4,5-pentol
CID 134256975
9-[3-methoxy-4-[2-methoxy-3-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]naphthalen-2-yl]-10-naphthalen-2-ylanthracene
CID 154996191

Frequently Asked Questions

What is the IUPAC name of 6-[10-(3-methoxynaphthalen-1-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol?
The IUPAC name of 6-[10-(3-methoxynaphthalen-1-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol (CID 163532535) is 6-[10-(3-methoxynaphthalen-1-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol.
What is the SMILES notation for 6-[10-(3-methoxynaphthalen-1-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol?
The canonical SMILES for 6-[10-(3-methoxynaphthalen-1-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol is COc1cc(-c2c3ccccc3c(-c3c(O)c(O)c(O)c(O)c3O)c3ccccc23)c2ccccc2c1.
What is the InChIKey of 6-[10-(3-methoxynaphthalen-1-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol?
The InChIKey is DUFDQLVXOBLQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22O6/c1-37-17-14-16-8-2-3-9-18(16)23(15-17)24-19-10-4-6-12-21(19)25(22-13-7-5-11-20(22)24)26-27(32)29(34)31(36)30(35)28(26)33/h2-15,32-36H,1H3.
What are the key properties of 6-[10-(3-methoxynaphthalen-1-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol?
6-[10-(3-methoxynaphthalen-1-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol has a molecular weight of 490.51 g/mol, XLogP of 7.02, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[10-(3-methoxynaphthalen-1-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol is sourced from PubChem (CID 163532535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).