penta-1,3-diene;perylene

C45H32 — CID 173142430

IUPACpenta-1,3-diene;perylene
SMILESC=CC=CC.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54
InChIInChI=1S/2C20H12.C5H8/c2*1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17;1-3-5-4-2/h2*1-12H;3-5H,1H2,2H3
InChIKeyLCIMRFJJOUGXLG-UHFFFAOYSA-N
MW572.75 g/mol
LogP13.22
Rot. Bonds1

About penta-1,3-diene;perylene

penta-1,3-diene;perylene (PubChem CID 173142430) has the molecular formula C45H32 and a molecular weight of 572.75 g/mol. Its IUPAC name is penta-1,3-diene;perylene.

Molecular Properties

Compound Namepenta-1,3-diene;perylene
PubChem CID173142430
Molecular FormulaC45H32
Molecular Weight572.75 g/mol
Exact Mass572.25
IUPAC Namepenta-1,3-diene;perylene
SMILESC=CC=CC.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54
InChIInChI=1S/2C20H12.C5H8/c2*1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17;1-3-5-4-2/h2*1-12H;3-5H,1H2,2H3
InChIKeyLCIMRFJJOUGXLG-UHFFFAOYSA-N
XLogP13.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.75
LogP ≤ 513.22
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of penta-1,3-diene;perylene?
The IUPAC name of penta-1,3-diene;perylene (CID 173142430) is penta-1,3-diene;perylene.
What is the SMILES notation for penta-1,3-diene;perylene?
The canonical SMILES for penta-1,3-diene;perylene is C=CC=CC.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54.
What is the InChIKey of penta-1,3-diene;perylene?
The InChIKey is LCIMRFJJOUGXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H12.C5H8/c2*1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17;1-3-5-4-2/h2*1-12H;3-5H,1H2,2H3.
What are the key properties of penta-1,3-diene;perylene?
penta-1,3-diene;perylene has a molecular weight of 572.75 g/mol, XLogP of 13.22, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for penta-1,3-diene;perylene is sourced from PubChem (CID 173142430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).