4,11-diphenyl-3λ4,10λ4-dithia-1,6-diazatricyclo[7.3.0.02,6]dodeca-2,3,7,9,10-pentaene-5,12-dione

C20H12N2O2S2 — CID 25249097

IUPAC4,11-diphenyl-3λ4,10λ4-dithia-1,6-diazatricyclo[7.3.0.02,6]dodeca-2,3,7,9,10-pentaene-5,12-dione
SMILESO=C1C(c2ccccc2)=S=C2N1C=CC1=S=C(c3ccccc3)C(=O)N12
InChIInChI=1S/C20H12N2O2S2/c23-18-16(13-7-3-1-4-8-13)26-20-21(18)12-11-15-22(20)19(24)17(25-15)14-9-5-2-6-10-14/h1-12H
InChIKeyIJQGTCCIIIUYCG-UHFFFAOYSA-N
MW376.46 g/mol
LogP2.32
Rot. Bonds2

About 4,11-diphenyl-3λ4,10λ4-dithia-1,6-diazatricyclo[7.3.0.02,6]dodeca-2,3,7,9,10-pentaene-5,12-dione

4,11-diphenyl-3λ4,10λ4-dithia-1,6-diazatricyclo[7.3.0.02,6]dodeca-2,3,7,9,10-pentaene-5,12-dione (PubChem CID 25249097) has the molecular formula C20H12N2O2S2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 4,11-diphenyl-3λ4,10λ4-dithia-1,6-diazatricyclo[7.3.0.02,6]dodeca-2,3,7,9,10-pentaene-5,12-dione.

Molecular Properties

Compound Name4,11-diphenyl-3λ4,10λ4-dithia-1,6-diazatricyclo[7.3.0.02,6]dodeca-2,3,7,9,10-pentaene-5,12-dione
PubChem CID25249097
Molecular FormulaC20H12N2O2S2
Molecular Weight376.46 g/mol
Exact Mass376.03
IUPAC Name4,11-diphenyl-3λ4,10λ4-dithia-1,6-diazatricyclo[7.3.0.02,6]dodeca-2,3,7,9,10-pentaene-5,12-dione
SMILESO=C1C(c2ccccc2)=S=C2N1C=CC1=S=C(c3ccccc3)C(=O)N12
InChIInChI=1S/C20H12N2O2S2/c23-18-16(13-7-3-1-4-8-13)26-20-21(18)12-11-15-22(20)19(24)17(25-15)14-9-5-2-6-10-14/h1-12H
InChIKeyIJQGTCCIIIUYCG-UHFFFAOYSA-N
XLogP2.32
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4,11-diphenyl-3λ4,10λ4-dithia-1,6-diazatricyclo[7.3.0.02,6]dodeca-2,3,7,9,10-pentaene-5,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,11-diphenyl-3λ4,10λ4-dithia-1,6-diazatricyclo[7.3.0.02,6]dodeca-2,3,7,9,10-pentaene-5,12-dione?
The IUPAC name of 4,11-diphenyl-3λ4,10λ4-dithia-1,6-diazatricyclo[7.3.0.02,6]dodeca-2,3,7,9,10-pentaene-5,12-dione (CID 25249097) is 4,11-diphenyl-3λ4,10λ4-dithia-1,6-diazatricyclo[7.3.0.02,6]dodeca-2,3,7,9,10-pentaene-5,12-dione.
What is the SMILES notation for 4,11-diphenyl-3λ4,10λ4-dithia-1,6-diazatricyclo[7.3.0.02,6]dodeca-2,3,7,9,10-pentaene-5,12-dione?
The canonical SMILES for 4,11-diphenyl-3λ4,10λ4-dithia-1,6-diazatricyclo[7.3.0.02,6]dodeca-2,3,7,9,10-pentaene-5,12-dione is O=C1C(c2ccccc2)=S=C2N1C=CC1=S=C(c3ccccc3)C(=O)N12.
What is the InChIKey of 4,11-diphenyl-3λ4,10λ4-dithia-1,6-diazatricyclo[7.3.0.02,6]dodeca-2,3,7,9,10-pentaene-5,12-dione?
The InChIKey is IJQGTCCIIIUYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2O2S2/c23-18-16(13-7-3-1-4-8-13)26-20-21(18)12-11-15-22(20)19(24)17(25-15)14-9-5-2-6-10-14/h1-12H.
What are the key properties of 4,11-diphenyl-3λ4,10λ4-dithia-1,6-diazatricyclo[7.3.0.02,6]dodeca-2,3,7,9,10-pentaene-5,12-dione?
4,11-diphenyl-3λ4,10λ4-dithia-1,6-diazatricyclo[7.3.0.02,6]dodeca-2,3,7,9,10-pentaene-5,12-dione has a molecular weight of 376.46 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-diphenyl-3λ4,10λ4-dithia-1,6-diazatricyclo[7.3.0.02,6]dodeca-2,3,7,9,10-pentaene-5,12-dione is sourced from PubChem (CID 25249097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).