1,7-dimethylphenanthrene-9,10-dione;ethane

C18H18O2 — CID 54539649

IUPAC1,7-dimethylphenanthrene-9,10-dione;ethane
SMILESCC.Cc1ccc2c(c1)C(=O)C(=O)c1c(C)cccc1-2
InChIInChI=1S/C16H12O2.C2H6/c1-9-6-7-11-12-5-3-4-10(2)14(12)16(18)15(17)13(11)8-9;1-2/h3-8H,1-2H3;1-2H3
InChIKeyZCGCVLUOERKYRU-UHFFFAOYSA-N
MW266.34 g/mol
LogP4.38
Rot. Bonds

About 1,7-dimethylphenanthrene-9,10-dione;ethane

1,7-dimethylphenanthrene-9,10-dione;ethane (PubChem CID 54539649) has the molecular formula C18H18O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 1,7-dimethylphenanthrene-9,10-dione;ethane.

Molecular Properties

Compound Name1,7-dimethylphenanthrene-9,10-dione;ethane
PubChem CID54539649
Molecular FormulaC18H18O2
Molecular Weight266.34 g/mol
Exact Mass266.13
IUPAC Name1,7-dimethylphenanthrene-9,10-dione;ethane
SMILESCC.Cc1ccc2c(c1)C(=O)C(=O)c1c(C)cccc1-2
InChIInChI=1S/C16H12O2.C2H6/c1-9-6-7-11-12-5-3-4-10(2)14(12)16(18)15(17)13(11)8-9;1-2/h3-8H,1-2H3;1-2H3
InChIKeyZCGCVLUOERKYRU-UHFFFAOYSA-N
XLogP4.38
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,7-dimethylphenanthrene-9,10-dione;ethane?
The IUPAC name of 1,7-dimethylphenanthrene-9,10-dione;ethane (CID 54539649) is 1,7-dimethylphenanthrene-9,10-dione;ethane.
What is the SMILES notation for 1,7-dimethylphenanthrene-9,10-dione;ethane?
The canonical SMILES for 1,7-dimethylphenanthrene-9,10-dione;ethane is CC.Cc1ccc2c(c1)C(=O)C(=O)c1c(C)cccc1-2.
What is the InChIKey of 1,7-dimethylphenanthrene-9,10-dione;ethane?
The InChIKey is ZCGCVLUOERKYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O2.C2H6/c1-9-6-7-11-12-5-3-4-10(2)14(12)16(18)15(17)13(11)8-9;1-2/h3-8H,1-2H3;1-2H3.
What are the key properties of 1,7-dimethylphenanthrene-9,10-dione;ethane?
1,7-dimethylphenanthrene-9,10-dione;ethane has a molecular weight of 266.34 g/mol, XLogP of 4.38, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dimethylphenanthrene-9,10-dione;ethane is sourced from PubChem (CID 54539649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).