methyl 2-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5-methyl-1,3-dithiole-4-carboxylate

C25H20O2S4 — CID 15417467

IUPACmethyl 2-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5-methyl-1,3-dithiole-4-carboxylate
SMILESCOC(=O)C1=C(C)SC(=c2c3ccccc3c(=C3SC(C)=C(C)S3)c3ccccc23)S1
InChIInChI=1S/C25H20O2S4/c1-13-14(2)29-24(28-13)20-16-9-5-7-11-18(16)21(19-12-8-6-10-17(19)20)25-30-15(3)22(31-25)23(26)27-4/h5-12H,1-4H3
InChIKeyMGZBLMBWIYSQBE-UHFFFAOYSA-N
MW480.70 g/mol
LogP6.74
Rot. Bonds1

About methyl 2-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5-methyl-1,3-dithiole-4-carboxylate

methyl 2-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5-methyl-1,3-dithiole-4-carboxylate (PubChem CID 15417467) has the molecular formula C25H20O2S4 and a molecular weight of 480.70 g/mol. Its IUPAC name is methyl 2-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5-methyl-1,3-dithiole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5-methyl-1,3-dithiole-4-carboxylate
PubChem CID15417467
Molecular FormulaC25H20O2S4
Molecular Weight480.70 g/mol
Exact Mass480.03
IUPAC Namemethyl 2-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5-methyl-1,3-dithiole-4-carboxylate
SMILESCOC(=O)C1=C(C)SC(=c2c3ccccc3c(=C3SC(C)=C(C)S3)c3ccccc23)S1
InChIInChI=1S/C25H20O2S4/c1-13-14(2)29-24(28-13)20-16-9-5-7-11-18(16)21(19-12-8-6-10-17(19)20)25-30-15(3)22(31-25)23(26)27-4/h5-12H,1-4H3
InChIKeyMGZBLMBWIYSQBE-UHFFFAOYSA-N
XLogP6.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.70
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl 2-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5-methyl-1,3-dithiole-4-carboxylate?
The IUPAC name of methyl 2-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5-methyl-1,3-dithiole-4-carboxylate (CID 15417467) is methyl 2-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5-methyl-1,3-dithiole-4-carboxylate.
What is the SMILES notation for methyl 2-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5-methyl-1,3-dithiole-4-carboxylate?
The canonical SMILES for methyl 2-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5-methyl-1,3-dithiole-4-carboxylate is COC(=O)C1=C(C)SC(=c2c3ccccc3c(=C3SC(C)=C(C)S3)c3ccccc23)S1.
What is the InChIKey of methyl 2-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5-methyl-1,3-dithiole-4-carboxylate?
The InChIKey is MGZBLMBWIYSQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O2S4/c1-13-14(2)29-24(28-13)20-16-9-5-7-11-18(16)21(19-12-8-6-10-17(19)20)25-30-15(3)22(31-25)23(26)27-4/h5-12H,1-4H3.
What are the key properties of methyl 2-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5-methyl-1,3-dithiole-4-carboxylate?
methyl 2-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5-methyl-1,3-dithiole-4-carboxylate has a molecular weight of 480.70 g/mol, XLogP of 6.74, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5-methyl-1,3-dithiole-4-carboxylate is sourced from PubChem (CID 15417467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).