2,2,15-trimethyl-11-phenyl-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5,7-triene-10,14-dione

C20H18N2O2S2 — CID 90678129

IUPAC2,2,15-trimethyl-11-phenyl-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5,7-triene-10,14-dione
SMILESCN1C(=O)C23SSC1(c1ccccc1)C(=O)N2c1ccccc1C3(C)C
InChIInChI=1S/C20H18N2O2S2/c1-18(2)14-11-7-8-12-15(14)22-16(23)19(13-9-5-4-6-10-13)21(3)17(24)20(18,22)26-25-19/h4-12H,1-3H3
InChIKeyJUVOIJGXDFXNJK-UHFFFAOYSA-N
MW382.51 g/mol
LogP3.73
Rot. Bonds1

About 2,2,15-trimethyl-11-phenyl-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5,7-triene-10,14-dione

2,2,15-trimethyl-11-phenyl-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5,7-triene-10,14-dione (PubChem CID 90678129) has the molecular formula C20H18N2O2S2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 2,2,15-trimethyl-11-phenyl-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5,7-triene-10,14-dione.

Molecular Properties

Compound Name2,2,15-trimethyl-11-phenyl-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5,7-triene-10,14-dione
PubChem CID90678129
Molecular FormulaC20H18N2O2S2
Molecular Weight382.51 g/mol
Exact Mass382.08
IUPAC Name2,2,15-trimethyl-11-phenyl-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5,7-triene-10,14-dione
SMILESCN1C(=O)C23SSC1(c1ccccc1)C(=O)N2c1ccccc1C3(C)C
InChIInChI=1S/C20H18N2O2S2/c1-18(2)14-11-7-8-12-15(14)22-16(23)19(13-9-5-4-6-10-13)21(3)17(24)20(18,22)26-25-19/h4-12H,1-3H3
InChIKeyJUVOIJGXDFXNJK-UHFFFAOYSA-N
XLogP3.73
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze 2,2,15-trimethyl-11-phenyl-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5,7-triene-10,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,15-trimethyl-11-phenyl-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5,7-triene-10,14-dione?
The IUPAC name of 2,2,15-trimethyl-11-phenyl-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5,7-triene-10,14-dione (CID 90678129) is 2,2,15-trimethyl-11-phenyl-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5,7-triene-10,14-dione.
What is the SMILES notation for 2,2,15-trimethyl-11-phenyl-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5,7-triene-10,14-dione?
The canonical SMILES for 2,2,15-trimethyl-11-phenyl-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5,7-triene-10,14-dione is CN1C(=O)C23SSC1(c1ccccc1)C(=O)N2c1ccccc1C3(C)C.
What is the InChIKey of 2,2,15-trimethyl-11-phenyl-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5,7-triene-10,14-dione?
The InChIKey is JUVOIJGXDFXNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2S2/c1-18(2)14-11-7-8-12-15(14)22-16(23)19(13-9-5-4-6-10-13)21(3)17(24)20(18,22)26-25-19/h4-12H,1-3H3.
What are the key properties of 2,2,15-trimethyl-11-phenyl-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5,7-triene-10,14-dione?
2,2,15-trimethyl-11-phenyl-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5,7-triene-10,14-dione has a molecular weight of 382.51 g/mol, XLogP of 3.73, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,15-trimethyl-11-phenyl-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5,7-triene-10,14-dione is sourced from PubChem (CID 90678129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).