5-(4,5-dihydroxy-2-methoxy-3,6-diphenylphenyl)-7,10-diphenylnaphtho[1,2-b][1]benzofuran-1,8,9-triol

C47H32O7 — CID 139589634

IUPAC5-(4,5-dihydroxy-2-methoxy-3,6-diphenylphenyl)-7,10-diphenylnaphtho[1,2-b][1]benzofuran-1,8,9-triol
SMILESCOc1c(-c2ccccc2)c(O)c(O)c(-c2ccccc2)c1-c1cc2c(oc3c(-c4ccccc4)c(O)c(O)c(-c4ccccc4)c32)c2c(O)cccc12
InChIInChI=1S/C47H32O7/c1-53-46-36(28-19-10-4-11-20-28)43(51)41(49)34(26-15-6-2-7-16-26)39(46)31-25-32-40-35(27-17-8-3-9-18-27)42(50)44(52)37(29-21-12-5-13-22-29)47(40)54-45(32)38-30(31)23-14-24-33(38)48/h2-25,48-52H,1H3
InChIKeyNGIHJJFCDALUCT-UHFFFAOYSA-N
MW708.77 g/mol
LogP11.61
Rot. Bonds6

About 5-(4,5-dihydroxy-2-methoxy-3,6-diphenylphenyl)-7,10-diphenylnaphtho[1,2-b][1]benzofuran-1,8,9-triol

5-(4,5-dihydroxy-2-methoxy-3,6-diphenylphenyl)-7,10-diphenylnaphtho[1,2-b][1]benzofuran-1,8,9-triol (PubChem CID 139589634) has the molecular formula C47H32O7 and a molecular weight of 708.77 g/mol. Its IUPAC name is 5-(4,5-dihydroxy-2-methoxy-3,6-diphenylphenyl)-7,10-diphenylnaphtho[1,2-b][1]benzofuran-1,8,9-triol.

Molecular Properties

Compound Name5-(4,5-dihydroxy-2-methoxy-3,6-diphenylphenyl)-7,10-diphenylnaphtho[1,2-b][1]benzofuran-1,8,9-triol
PubChem CID139589634
Molecular FormulaC47H32O7
Molecular Weight708.77 g/mol
Exact Mass708.21
IUPAC Name5-(4,5-dihydroxy-2-methoxy-3,6-diphenylphenyl)-7,10-diphenylnaphtho[1,2-b][1]benzofuran-1,8,9-triol
SMILESCOc1c(-c2ccccc2)c(O)c(O)c(-c2ccccc2)c1-c1cc2c(oc3c(-c4ccccc4)c(O)c(O)c(-c4ccccc4)c32)c2c(O)cccc12
InChIInChI=1S/C47H32O7/c1-53-46-36(28-19-10-4-11-20-28)43(51)41(49)34(26-15-6-2-7-16-26)39(46)31-25-32-40-35(27-17-8-3-9-18-27)42(50)44(52)37(29-21-12-5-13-22-29)47(40)54-45(32)38-30(31)23-14-24-33(38)48/h2-25,48-52H,1H3
InChIKeyNGIHJJFCDALUCT-UHFFFAOYSA-N
XLogP11.61
TPSA123.52 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.77
LogP ≤ 511.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,4-diphenylnaphtho[1,2-b][1]benzofuran-2,3,10-triol
CID 132583689
4-methoxy-2,5-diphenylbenzene-1,3-diol
CID 53244203
6-(2,3,6,7-tetrahydroxy-10-phenylanthracen-9-yl)dibenzofuran-1,2,3,4,7,8,9-heptol
CID 163698610
6,7,8-trimethoxy-1,3-diphenylnaphthalen-2-ol
CID 102302660
9,12,18,22-tetraphenylhexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaene
CID 58738515
8-methoxy-3-methyl-4-phenylnaphthalen-1-ol
CID 101420154
2,4-diphenyl-5-[3-(10-phenylanthracen-9-yl)phenyl]-1-(4-phenylphenyl)benzo[e][1]benzofuran
CID 58340427
5,6-dimethoxy-1,3-diphenylnaphthalen-2-ol
CID 10915274
2,4,6,8-tetraphenyldibenzofuran-1-ol
CID 101377817
3-methoxy-2-phenyl-1H-indol-4-ol
CID 3024283
6-(4,5-dihydroxy-2-phenylnaphthalen-1-yl)-4-methoxypyran-2-one
CID 139590208
7-(8-hydroxy-1,4-dimethoxy-3-methylnaphthalen-2-yl)-5,8-dimethoxy-6-methylnaphthalen-1-ol
CID 13468240

Frequently Asked Questions

What is the IUPAC name of 5-(4,5-dihydroxy-2-methoxy-3,6-diphenylphenyl)-7,10-diphenylnaphtho[1,2-b][1]benzofuran-1,8,9-triol?
The IUPAC name of 5-(4,5-dihydroxy-2-methoxy-3,6-diphenylphenyl)-7,10-diphenylnaphtho[1,2-b][1]benzofuran-1,8,9-triol (CID 139589634) is 5-(4,5-dihydroxy-2-methoxy-3,6-diphenylphenyl)-7,10-diphenylnaphtho[1,2-b][1]benzofuran-1,8,9-triol.
What is the SMILES notation for 5-(4,5-dihydroxy-2-methoxy-3,6-diphenylphenyl)-7,10-diphenylnaphtho[1,2-b][1]benzofuran-1,8,9-triol?
The canonical SMILES for 5-(4,5-dihydroxy-2-methoxy-3,6-diphenylphenyl)-7,10-diphenylnaphtho[1,2-b][1]benzofuran-1,8,9-triol is COc1c(-c2ccccc2)c(O)c(O)c(-c2ccccc2)c1-c1cc2c(oc3c(-c4ccccc4)c(O)c(O)c(-c4ccccc4)c32)c2c(O)cccc12.
What is the InChIKey of 5-(4,5-dihydroxy-2-methoxy-3,6-diphenylphenyl)-7,10-diphenylnaphtho[1,2-b][1]benzofuran-1,8,9-triol?
The InChIKey is NGIHJJFCDALUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32O7/c1-53-46-36(28-19-10-4-11-20-28)43(51)41(49)34(26-15-6-2-7-16-26)39(46)31-25-32-40-35(27-17-8-3-9-18-27)42(50)44(52)37(29-21-12-5-13-22-29)47(40)54-45(32)38-30(31)23-14-24-33(38)48/h2-25,48-52H,1H3.
What are the key properties of 5-(4,5-dihydroxy-2-methoxy-3,6-diphenylphenyl)-7,10-diphenylnaphtho[1,2-b][1]benzofuran-1,8,9-triol?
5-(4,5-dihydroxy-2-methoxy-3,6-diphenylphenyl)-7,10-diphenylnaphtho[1,2-b][1]benzofuran-1,8,9-triol has a molecular weight of 708.77 g/mol, XLogP of 11.61, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,5-dihydroxy-2-methoxy-3,6-diphenylphenyl)-7,10-diphenylnaphtho[1,2-b][1]benzofuran-1,8,9-triol is sourced from PubChem (CID 139589634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).