ethane-1,2-diol;perylene

C22H18O2 — CID 87614452

IUPACethane-1,2-diol;perylene
SMILESOCCO.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54
InChIInChI=1S/C20H12.C2H6O2/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17;3-1-2-4/h1-12H;3-4H,1-2H2
InChIKeyVMXZNTQENGJHOC-UHFFFAOYSA-N
MW314.38 g/mol
LogP4.71
Rot. Bonds1

About ethane-1,2-diol;perylene

ethane-1,2-diol;perylene (PubChem CID 87614452) has the molecular formula C22H18O2 and a molecular weight of 314.38 g/mol. Its IUPAC name is ethane-1,2-diol;perylene.

Molecular Properties

Compound Nameethane-1,2-diol;perylene
PubChem CID87614452
Molecular FormulaC22H18O2
Molecular Weight314.38 g/mol
Exact Mass314.13
IUPAC Nameethane-1,2-diol;perylene
SMILESOCCO.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54
InChIInChI=1S/C20H12.C2H6O2/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17;3-1-2-4/h1-12H;3-4H,1-2H2
InChIKeyVMXZNTQENGJHOC-UHFFFAOYSA-N
XLogP4.71
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;perylene?
The IUPAC name of ethane-1,2-diol;perylene (CID 87614452) is ethane-1,2-diol;perylene.
What is the SMILES notation for ethane-1,2-diol;perylene?
The canonical SMILES for ethane-1,2-diol;perylene is OCCO.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54.
What is the InChIKey of ethane-1,2-diol;perylene?
The InChIKey is VMXZNTQENGJHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12.C2H6O2/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17;3-1-2-4/h1-12H;3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;perylene?
ethane-1,2-diol;perylene has a molecular weight of 314.38 g/mol, XLogP of 4.71, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;perylene is sourced from PubChem (CID 87614452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).