4,10-bis(benzenesulfinyl)-1,5,6,7,11,12-hexazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene

C18H14N6O2S2 — CID 11560588

IUPAC4,10-bis(benzenesulfinyl)-1,5,6,7,11,12-hexazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene
SMILESO=S(c1ccccc1)c1nnn2c1Cn1nnc(S(=O)c3ccccc3)c1C2
InChIInChI=1S/C18H14N6O2S2/c25-27(13-7-3-1-4-8-13)17-15-11-24-16(12-23(15)21-19-17)18(20-22-24)28(26)14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKeyDSEDTYVPSIPXHW-UHFFFAOYSA-N
MW410.48 g/mol
LogP1.61
Rot. Bonds4

About 4,10-bis(benzenesulfinyl)-1,5,6,7,11,12-hexazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene

4,10-bis(benzenesulfinyl)-1,5,6,7,11,12-hexazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene (PubChem CID 11560588) has the molecular formula C18H14N6O2S2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 4,10-bis(benzenesulfinyl)-1,5,6,7,11,12-hexazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene.

Molecular Properties

Compound Name4,10-bis(benzenesulfinyl)-1,5,6,7,11,12-hexazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene
PubChem CID11560588
Molecular FormulaC18H14N6O2S2
Molecular Weight410.48 g/mol
Exact Mass410.06
IUPAC Name4,10-bis(benzenesulfinyl)-1,5,6,7,11,12-hexazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene
SMILESO=S(c1ccccc1)c1nnn2c1Cn1nnc(S(=O)c3ccccc3)c1C2
InChIInChI=1S/C18H14N6O2S2/c25-27(13-7-3-1-4-8-13)17-15-11-24-16(12-23(15)21-19-17)18(20-22-24)28(26)14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKeyDSEDTYVPSIPXHW-UHFFFAOYSA-N
XLogP1.61
TPSA95.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4,10-bis(benzenesulfinyl)-1,5,6,7,11,12-hexazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,10-bis(benzenesulfinyl)-1,5,6,7,11,12-hexazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene?
The IUPAC name of 4,10-bis(benzenesulfinyl)-1,5,6,7,11,12-hexazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene (CID 11560588) is 4,10-bis(benzenesulfinyl)-1,5,6,7,11,12-hexazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene.
What is the SMILES notation for 4,10-bis(benzenesulfinyl)-1,5,6,7,11,12-hexazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene?
The canonical SMILES for 4,10-bis(benzenesulfinyl)-1,5,6,7,11,12-hexazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene is O=S(c1ccccc1)c1nnn2c1Cn1nnc(S(=O)c3ccccc3)c1C2.
What is the InChIKey of 4,10-bis(benzenesulfinyl)-1,5,6,7,11,12-hexazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene?
The InChIKey is DSEDTYVPSIPXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O2S2/c25-27(13-7-3-1-4-8-13)17-15-11-24-16(12-23(15)21-19-17)18(20-22-24)28(26)14-9-5-2-6-10-14/h1-10H,11-12H2.
What are the key properties of 4,10-bis(benzenesulfinyl)-1,5,6,7,11,12-hexazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene?
4,10-bis(benzenesulfinyl)-1,5,6,7,11,12-hexazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene has a molecular weight of 410.48 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,10-bis(benzenesulfinyl)-1,5,6,7,11,12-hexazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene is sourced from PubChem (CID 11560588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).