4aH-pentacen-2-one

C22H14O — CID 91086353

IUPAC4aH-pentacen-2-one
SMILESO=C1C=CC2C=c3cc4cc5ccccc5cc4cc3=CC2=C1
InChIInChI=1S/C22H14O/c23-22-6-5-16-9-19-10-17-7-14-3-1-2-4-15(14)8-18(17)11-20(19)12-21(16)13-22/h1-13,16H
InChIKeyOXYQPVJSWZSMLY-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.25
Rot. Bonds

About 4aH-pentacen-2-one

4aH-pentacen-2-one (PubChem CID 91086353) has the molecular formula C22H14O and a molecular weight of 294.35 g/mol. Its IUPAC name is 4aH-pentacen-2-one.

Molecular Properties

Compound Name4aH-pentacen-2-one
PubChem CID91086353
Molecular FormulaC22H14O
Molecular Weight294.35 g/mol
Exact Mass294.10
IUPAC Name4aH-pentacen-2-one
SMILESO=C1C=CC2C=c3cc4cc5ccccc5cc4cc3=CC2=C1
InChIInChI=1S/C22H14O/c23-22-6-5-16-9-19-10-17-7-14-3-1-2-4-15(14)8-18(17)11-20(19)12-21(16)13-22/h1-13,16H
InChIKeyOXYQPVJSWZSMLY-UHFFFAOYSA-N
XLogP3.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4aH-pentacen-2-one?
The IUPAC name of 4aH-pentacen-2-one (CID 91086353) is 4aH-pentacen-2-one.
What is the SMILES notation for 4aH-pentacen-2-one?
The canonical SMILES for 4aH-pentacen-2-one is O=C1C=CC2C=c3cc4cc5ccccc5cc4cc3=CC2=C1.
What is the InChIKey of 4aH-pentacen-2-one?
The InChIKey is OXYQPVJSWZSMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14O/c23-22-6-5-16-9-19-10-17-7-14-3-1-2-4-15(14)8-18(17)11-20(19)12-21(16)13-22/h1-13,16H.
What are the key properties of 4aH-pentacen-2-one?
4aH-pentacen-2-one has a molecular weight of 294.35 g/mol, XLogP of 3.25, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4aH-pentacen-2-one is sourced from PubChem (CID 91086353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).