9a-methyl-3-phenyl-4aH-anthracene-9,10-dione

C21H16O2 — CID 70960677

IUPAC9a-methyl-3-phenyl-4aH-anthracene-9,10-dione
SMILESCC12C=CC(c3ccccc3)=CC1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H16O2/c1-21-12-11-15(14-7-3-2-4-8-14)13-18(21)19(22)16-9-5-6-10-17(16)20(21)23/h2-13,18H,1H3
InChIKeyBITYIIQEXVUHPB-UHFFFAOYSA-N
MW300.36 g/mol
LogP4.34
Rot. Bonds1

About 9a-methyl-3-phenyl-4aH-anthracene-9,10-dione

9a-methyl-3-phenyl-4aH-anthracene-9,10-dione (PubChem CID 70960677) has the molecular formula C21H16O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 9a-methyl-3-phenyl-4aH-anthracene-9,10-dione.

Molecular Properties

Compound Name9a-methyl-3-phenyl-4aH-anthracene-9,10-dione
PubChem CID70960677
Molecular FormulaC21H16O2
Molecular Weight300.36 g/mol
Exact Mass300.12
IUPAC Name9a-methyl-3-phenyl-4aH-anthracene-9,10-dione
SMILESCC12C=CC(c3ccccc3)=CC1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H16O2/c1-21-12-11-15(14-7-3-2-4-8-14)13-18(21)19(22)16-9-5-6-10-17(16)20(21)23/h2-13,18H,1H3
InChIKeyBITYIIQEXVUHPB-UHFFFAOYSA-N
XLogP4.34
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9a-methyl-3-phenyl-4aH-anthracene-9,10-dione?
The IUPAC name of 9a-methyl-3-phenyl-4aH-anthracene-9,10-dione (CID 70960677) is 9a-methyl-3-phenyl-4aH-anthracene-9,10-dione.
What is the SMILES notation for 9a-methyl-3-phenyl-4aH-anthracene-9,10-dione?
The canonical SMILES for 9a-methyl-3-phenyl-4aH-anthracene-9,10-dione is CC12C=CC(c3ccccc3)=CC1C(=O)c1ccccc1C2=O.
What is the InChIKey of 9a-methyl-3-phenyl-4aH-anthracene-9,10-dione?
The InChIKey is BITYIIQEXVUHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O2/c1-21-12-11-15(14-7-3-2-4-8-14)13-18(21)19(22)16-9-5-6-10-17(16)20(21)23/h2-13,18H,1H3.
What are the key properties of 9a-methyl-3-phenyl-4aH-anthracene-9,10-dione?
9a-methyl-3-phenyl-4aH-anthracene-9,10-dione has a molecular weight of 300.36 g/mol, XLogP of 4.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9a-methyl-3-phenyl-4aH-anthracene-9,10-dione is sourced from PubChem (CID 70960677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).