perylene;hydrate

C20H14O — CID 71346967

IUPACperylene;hydrate
SMILESO.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54
InChIInChI=1S/C20H12.H2O/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;/h1-12H;1H2
InChIKeyXOEXCUULVHWLKI-UHFFFAOYSA-N
MW270.33 g/mol
LogP4.91
Rot. Bonds

About perylene;hydrate

perylene;hydrate (PubChem CID 71346967) has the molecular formula C20H14O and a molecular weight of 270.33 g/mol. Its IUPAC name is perylene;hydrate.

Molecular Properties

Compound Nameperylene;hydrate
PubChem CID71346967
Molecular FormulaC20H14O
Molecular Weight270.33 g/mol
Exact Mass270.10
IUPAC Nameperylene;hydrate
SMILESO.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54
InChIInChI=1S/C20H12.H2O/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;/h1-12H;1H2
InChIKeyXOEXCUULVHWLKI-UHFFFAOYSA-N
XLogP4.91
TPSA31.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 perylene;hydrate?
The IUPAC name of perylene;hydrate (CID 71346967) is perylene;hydrate.
What is the SMILES notation for perylene;hydrate?
The canonical SMILES for perylene;hydrate is O.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54.
What is the InChIKey of perylene;hydrate?
The InChIKey is XOEXCUULVHWLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12.H2O/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;/h1-12H;1H2.
What are the key properties of perylene;hydrate?
perylene;hydrate has a molecular weight of 270.33 g/mol, XLogP of 4.91, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for perylene;hydrate is sourced from PubChem (CID 71346967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).