1,2,3,4-tetramethylpentacene-6,13-dione

C26H20O2 — CID 141286138

IUPAC1,2,3,4-tetramethylpentacene-6,13-dione
SMILESCc1c(C)c(C)c2cc3c(cc2c1C)C(=O)c1cc2ccccc2cc1C3=O
InChIInChI=1S/C26H20O2/c1-13-14(2)16(4)20-12-24-23(11-19(20)15(13)3)25(27)21-9-17-7-5-6-8-18(17)10-22(21)26(24)28/h5-12H,1-4H3
InChIKeyJORSIXXIELETRR-UHFFFAOYSA-N
MW364.44 g/mol
LogP6.00
Rot. Bonds

About 1,2,3,4-tetramethylpentacene-6,13-dione

1,2,3,4-tetramethylpentacene-6,13-dione (PubChem CID 141286138) has the molecular formula C26H20O2 and a molecular weight of 364.44 g/mol. Its IUPAC name is 1,2,3,4-tetramethylpentacene-6,13-dione.

Molecular Properties

Compound Name1,2,3,4-tetramethylpentacene-6,13-dione
PubChem CID141286138
Molecular FormulaC26H20O2
Molecular Weight364.44 g/mol
Exact Mass364.15
IUPAC Name1,2,3,4-tetramethylpentacene-6,13-dione
SMILESCc1c(C)c(C)c2cc3c(cc2c1C)C(=O)c1cc2ccccc2cc1C3=O
InChIInChI=1S/C26H20O2/c1-13-14(2)16(4)20-12-24-23(11-19(20)15(13)3)25(27)21-9-17-7-5-6-8-18(17)10-22(21)26(24)28/h5-12H,1-4H3
InChIKeyJORSIXXIELETRR-UHFFFAOYSA-N
XLogP6.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.44
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetramethylpentacene-6,13-dione?
The IUPAC name of 1,2,3,4-tetramethylpentacene-6,13-dione (CID 141286138) is 1,2,3,4-tetramethylpentacene-6,13-dione.
What is the SMILES notation for 1,2,3,4-tetramethylpentacene-6,13-dione?
The canonical SMILES for 1,2,3,4-tetramethylpentacene-6,13-dione is Cc1c(C)c(C)c2cc3c(cc2c1C)C(=O)c1cc2ccccc2cc1C3=O.
What is the InChIKey of 1,2,3,4-tetramethylpentacene-6,13-dione?
The InChIKey is JORSIXXIELETRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20O2/c1-13-14(2)16(4)20-12-24-23(11-19(20)15(13)3)25(27)21-9-17-7-5-6-8-18(17)10-22(21)26(24)28/h5-12H,1-4H3.
What are the key properties of 1,2,3,4-tetramethylpentacene-6,13-dione?
1,2,3,4-tetramethylpentacene-6,13-dione has a molecular weight of 364.44 g/mol, XLogP of 6.00, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetramethylpentacene-6,13-dione is sourced from PubChem (CID 141286138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).