3-methyl-6-phenylbenzene-1,2-diol;bis(3-phenylbenzene-1,2-diol)

C37H32O6 — CID 67932172

IUPAC3-methyl-6-phenylbenzene-1,2-diol;bis(3-phenylbenzene-1,2-diol)
SMILESCc1ccc(-c2ccccc2)c(O)c1O.Oc1cccc(-c2ccccc2)c1O.Oc1cccc(-c2ccccc2)c1O
InChIInChI=1S/C13H12O2.2C12H10O2/c1-9-7-8-11(13(15)12(9)14)10-5-3-2-4-6-10;2*13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h2-8,14-15H,1H3;2*1-8,13-14H
InChIKeyZLDIXZZKPICBFB-UHFFFAOYSA-N
MW572.66 g/mol
LogP8.60
Rot. Bonds3

About 3-methyl-6-phenylbenzene-1,2-diol;bis(3-phenylbenzene-1,2-diol)

3-methyl-6-phenylbenzene-1,2-diol;bis(3-phenylbenzene-1,2-diol) (PubChem CID 67932172) has the molecular formula C37H32O6 and a molecular weight of 572.66 g/mol. Its IUPAC name is 3-methyl-6-phenylbenzene-1,2-diol;bis(3-phenylbenzene-1,2-diol).

Molecular Properties

Compound Name3-methyl-6-phenylbenzene-1,2-diol;bis(3-phenylbenzene-1,2-diol)
PubChem CID67932172
Molecular FormulaC37H32O6
Molecular Weight572.66 g/mol
Exact Mass572.22
IUPAC Name3-methyl-6-phenylbenzene-1,2-diol;bis(3-phenylbenzene-1,2-diol)
SMILESCc1ccc(-c2ccccc2)c(O)c1O.Oc1cccc(-c2ccccc2)c1O.Oc1cccc(-c2ccccc2)c1O
InChIInChI=1S/C13H12O2.2C12H10O2/c1-9-7-8-11(13(15)12(9)14)10-5-3-2-4-6-10;2*13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h2-8,14-15H,1H3;2*1-8,13-14H
InChIKeyZLDIXZZKPICBFB-UHFFFAOYSA-N
XLogP8.60
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500572.66
LogP ≤ 58.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-phenylbenzene-1,2-diol;bis(3-phenylbenzene-1,2-diol)?
The IUPAC name of 3-methyl-6-phenylbenzene-1,2-diol;bis(3-phenylbenzene-1,2-diol) (CID 67932172) is 3-methyl-6-phenylbenzene-1,2-diol;bis(3-phenylbenzene-1,2-diol).
What is the SMILES notation for 3-methyl-6-phenylbenzene-1,2-diol;bis(3-phenylbenzene-1,2-diol)?
The canonical SMILES for 3-methyl-6-phenylbenzene-1,2-diol;bis(3-phenylbenzene-1,2-diol) is Cc1ccc(-c2ccccc2)c(O)c1O.Oc1cccc(-c2ccccc2)c1O.Oc1cccc(-c2ccccc2)c1O.
What is the InChIKey of 3-methyl-6-phenylbenzene-1,2-diol;bis(3-phenylbenzene-1,2-diol)?
The InChIKey is ZLDIXZZKPICBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O2.2C12H10O2/c1-9-7-8-11(13(15)12(9)14)10-5-3-2-4-6-10;2*13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h2-8,14-15H,1H3;2*1-8,13-14H.
What are the key properties of 3-methyl-6-phenylbenzene-1,2-diol;bis(3-phenylbenzene-1,2-diol)?
3-methyl-6-phenylbenzene-1,2-diol;bis(3-phenylbenzene-1,2-diol) has a molecular weight of 572.66 g/mol, XLogP of 8.60, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-phenylbenzene-1,2-diol;bis(3-phenylbenzene-1,2-diol) is sourced from PubChem (CID 67932172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).