4,11-dithiophen-2-yltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione

C24H14O2S2 — CID 58855034

IUPAC4,11-dithiophen-2-yltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione
SMILESO=C1C(=O)C2c3ccc(-c4cccs4)cc3C1c1ccc(-c3cccs3)cc12
InChIInChI=1S/C24H14O2S2/c25-23-21-16-8-6-14(20-4-2-10-28-20)12-18(16)22(24(23)26)15-7-5-13(11-17(15)21)19-3-1-9-27-19/h1-12,21-22H
InChIKeyYIVXGXYLLZGXRW-UHFFFAOYSA-N
MW398.51 g/mol
LogP5.87
Rot. Bonds2

About 4,11-dithiophen-2-yltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione

4,11-dithiophen-2-yltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione (PubChem CID 58855034) has the molecular formula C24H14O2S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 4,11-dithiophen-2-yltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione.

Molecular Properties

Compound Name4,11-dithiophen-2-yltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione
PubChem CID58855034
Molecular FormulaC24H14O2S2
Molecular Weight398.51 g/mol
Exact Mass398.04
IUPAC Name4,11-dithiophen-2-yltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione
SMILESO=C1C(=O)C2c3ccc(-c4cccs4)cc3C1c1ccc(-c3cccs3)cc12
InChIInChI=1S/C24H14O2S2/c25-23-21-16-8-6-14(20-4-2-10-28-20)12-18(16)22(24(23)26)15-7-5-13(11-17(15)21)19-3-1-9-27-19/h1-12,21-22H
InChIKeyYIVXGXYLLZGXRW-UHFFFAOYSA-N
XLogP5.87
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,11-dithiophen-2-yltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione?
The IUPAC name of 4,11-dithiophen-2-yltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione (CID 58855034) is 4,11-dithiophen-2-yltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione.
What is the SMILES notation for 4,11-dithiophen-2-yltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione?
The canonical SMILES for 4,11-dithiophen-2-yltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione is O=C1C(=O)C2c3ccc(-c4cccs4)cc3C1c1ccc(-c3cccs3)cc12.
What is the InChIKey of 4,11-dithiophen-2-yltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione?
The InChIKey is YIVXGXYLLZGXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14O2S2/c25-23-21-16-8-6-14(20-4-2-10-28-20)12-18(16)22(24(23)26)15-7-5-13(11-17(15)21)19-3-1-9-27-19/h1-12,21-22H.
What are the key properties of 4,11-dithiophen-2-yltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione?
4,11-dithiophen-2-yltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione has a molecular weight of 398.51 g/mol, XLogP of 5.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-dithiophen-2-yltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione is sourced from PubChem (CID 58855034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).