2,3-di(undecyl)anthracene-9,10-dione

C36H52O2 — CID 10929370

IUPAC2,3-di(undecyl)anthracene-9,10-dione
SMILESCCCCCCCCCCCc1cc2c(cc1CCCCCCCCCCC)C(=O)c1ccccc1C2=O
InChIInChI=1S/C36H52O2/c1-3-5-7-9-11-13-15-17-19-23-29-27-33-34(36(38)32-26-22-21-25-31(32)35(33)37)28-30(29)24-20-18-16-14-12-10-8-6-4-2/h21-22,25-28H,3-20,23-24H2,1-2H3
InChIKeyVMJGRGVTSSWRML-UHFFFAOYSA-N
MW516.81 g/mol
LogP10.61
Rot. Bonds20

About 2,3-di(undecyl)anthracene-9,10-dione

2,3-di(undecyl)anthracene-9,10-dione (PubChem CID 10929370) has the molecular formula C36H52O2 and a molecular weight of 516.81 g/mol. Its IUPAC name is 2,3-di(undecyl)anthracene-9,10-dione.

Molecular Properties

Compound Name2,3-di(undecyl)anthracene-9,10-dione
PubChem CID10929370
Molecular FormulaC36H52O2
Molecular Weight516.81 g/mol
Exact Mass516.40
IUPAC Name2,3-di(undecyl)anthracene-9,10-dione
SMILESCCCCCCCCCCCc1cc2c(cc1CCCCCCCCCCC)C(=O)c1ccccc1C2=O
InChIInChI=1S/C36H52O2/c1-3-5-7-9-11-13-15-17-19-23-29-27-33-34(36(38)32-26-22-21-25-31(32)35(33)37)28-30(29)24-20-18-16-14-12-10-8-6-4-2/h21-22,25-28H,3-20,23-24H2,1-2H3
InChIKeyVMJGRGVTSSWRML-UHFFFAOYSA-N
XLogP10.61
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.81
LogP ≤ 510.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-di(undecyl)anthracene-9,10-dione?
The IUPAC name of 2,3-di(undecyl)anthracene-9,10-dione (CID 10929370) is 2,3-di(undecyl)anthracene-9,10-dione.
What is the SMILES notation for 2,3-di(undecyl)anthracene-9,10-dione?
The canonical SMILES for 2,3-di(undecyl)anthracene-9,10-dione is CCCCCCCCCCCc1cc2c(cc1CCCCCCCCCCC)C(=O)c1ccccc1C2=O.
What is the InChIKey of 2,3-di(undecyl)anthracene-9,10-dione?
The InChIKey is VMJGRGVTSSWRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52O2/c1-3-5-7-9-11-13-15-17-19-23-29-27-33-34(36(38)32-26-22-21-25-31(32)35(33)37)28-30(29)24-20-18-16-14-12-10-8-6-4-2/h21-22,25-28H,3-20,23-24H2,1-2H3.
What are the key properties of 2,3-di(undecyl)anthracene-9,10-dione?
2,3-di(undecyl)anthracene-9,10-dione has a molecular weight of 516.81 g/mol, XLogP of 10.61, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(undecyl)anthracene-9,10-dione is sourced from PubChem (CID 10929370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).