bis(5,5-difluoro-2,3-dimethylcyclopenta[b]thiophene-4,6-dione);ethane;pyrene

C38H34F4O4S2 — CID 90717670

IUPACbis(5,5-difluoro-2,3-dimethylcyclopenta[b]thiophene-4,6-dione);ethane;pyrene
SMILESCC.CC.Cc1sc2c(c1C)C(=O)C(F)(F)C2=O.Cc1sc2c(c1C)C(=O)C(F)(F)C2=O.c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C16H10.2C9H6F2O2S.2C2H6/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;2*1-3-4(2)14-6-5(3)7(12)9(10,11)8(6)13;2*1-2/h1-10H;2*1-2H3;2*1-2H3
InChIKeyNCQODFBDVXKATB-UHFFFAOYSA-N
MW694.81 g/mol
LogP11.39
Rot. Bonds

About bis(5,5-difluoro-2,3-dimethylcyclopenta[b]thiophene-4,6-dione);ethane;pyrene

bis(5,5-difluoro-2,3-dimethylcyclopenta[b]thiophene-4,6-dione);ethane;pyrene (PubChem CID 90717670) has the molecular formula C38H34F4O4S2 and a molecular weight of 694.81 g/mol. Its IUPAC name is bis(5,5-difluoro-2,3-dimethylcyclopenta[b]thiophene-4,6-dione);ethane;pyrene.

Molecular Properties

Compound Namebis(5,5-difluoro-2,3-dimethylcyclopenta[b]thiophene-4,6-dione);ethane;pyrene
PubChem CID90717670
Molecular FormulaC38H34F4O4S2
Molecular Weight694.81 g/mol
Exact Mass694.18
IUPAC Namebis(5,5-difluoro-2,3-dimethylcyclopenta[b]thiophene-4,6-dione);ethane;pyrene
SMILESCC.CC.Cc1sc2c(c1C)C(=O)C(F)(F)C2=O.Cc1sc2c(c1C)C(=O)C(F)(F)C2=O.c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C16H10.2C9H6F2O2S.2C2H6/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;2*1-3-4(2)14-6-5(3)7(12)9(10,11)8(6)13;2*1-2/h1-10H;2*1-2H3;2*1-2H3
InChIKeyNCQODFBDVXKATB-UHFFFAOYSA-N
XLogP11.39
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.81
LogP ≤ 511.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(5,5-difluoro-2,3-dimethylcyclopenta[b]thiophene-4,6-dione);ethane;pyrene?
The IUPAC name of bis(5,5-difluoro-2,3-dimethylcyclopenta[b]thiophene-4,6-dione);ethane;pyrene (CID 90717670) is bis(5,5-difluoro-2,3-dimethylcyclopenta[b]thiophene-4,6-dione);ethane;pyrene.
What is the SMILES notation for bis(5,5-difluoro-2,3-dimethylcyclopenta[b]thiophene-4,6-dione);ethane;pyrene?
The canonical SMILES for bis(5,5-difluoro-2,3-dimethylcyclopenta[b]thiophene-4,6-dione);ethane;pyrene is CC.CC.Cc1sc2c(c1C)C(=O)C(F)(F)C2=O.Cc1sc2c(c1C)C(=O)C(F)(F)C2=O.c1cc2ccc3cccc4ccc(c1)c2c34.
What is the InChIKey of bis(5,5-difluoro-2,3-dimethylcyclopenta[b]thiophene-4,6-dione);ethane;pyrene?
The InChIKey is NCQODFBDVXKATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10.2C9H6F2O2S.2C2H6/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;2*1-3-4(2)14-6-5(3)7(12)9(10,11)8(6)13;2*1-2/h1-10H;2*1-2H3;2*1-2H3.
What are the key properties of bis(5,5-difluoro-2,3-dimethylcyclopenta[b]thiophene-4,6-dione);ethane;pyrene?
bis(5,5-difluoro-2,3-dimethylcyclopenta[b]thiophene-4,6-dione);ethane;pyrene has a molecular weight of 694.81 g/mol, XLogP of 11.39, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5,5-difluoro-2,3-dimethylcyclopenta[b]thiophene-4,6-dione);ethane;pyrene is sourced from PubChem (CID 90717670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).