(13E)-13-benzylidene-6-(4-fluorophenyl)-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene

C28H22FN3S — CID 73333301

IUPAC(13E)-13-benzylidene-6-(4-fluorophenyl)-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
SMILESFc1ccc(C2=CSC3=NC4=C(CNC/C4=C\c4ccccc4)C(c4ccccc4)N23)cc1
InChIInChI=1S/C28H22FN3S/c29-23-13-11-20(12-14-23)25-18-33-28-31-26-22(15-19-7-3-1-4-8-19)16-30-17-24(26)27(32(25)28)21-9-5-2-6-10-21/h1-15,18,27,30H,16-17H2/b22-15+
InChIKeyYAFDVLXBQSRALV-PXLXIMEGSA-N
MW451.57 g/mol
LogP6.22
Rot. Bonds3

About (13E)-13-benzylidene-6-(4-fluorophenyl)-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene

(13E)-13-benzylidene-6-(4-fluorophenyl)-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene (PubChem CID 73333301) has the molecular formula C28H22FN3S and a molecular weight of 451.57 g/mol. Its IUPAC name is (13E)-13-benzylidene-6-(4-fluorophenyl)-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene.

Molecular Properties

Compound Name(13E)-13-benzylidene-6-(4-fluorophenyl)-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
PubChem CID73333301
Molecular FormulaC28H22FN3S
Molecular Weight451.57 g/mol
Exact Mass451.15
IUPAC Name(13E)-13-benzylidene-6-(4-fluorophenyl)-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
SMILESFc1ccc(C2=CSC3=NC4=C(CNC/C4=C\c4ccccc4)C(c4ccccc4)N23)cc1
InChIInChI=1S/C28H22FN3S/c29-23-13-11-20(12-14-23)25-18-33-28-31-26-22(15-19-7-3-1-4-8-19)16-30-17-24(26)27(32(25)28)21-9-5-2-6-10-21/h1-15,18,27,30H,16-17H2/b22-15+
InChIKeyYAFDVLXBQSRALV-PXLXIMEGSA-N
XLogP6.22
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (13E)-13-benzylidene-6-(4-fluorophenyl)-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13E)-13-benzylidene-6-(4-fluorophenyl)-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
The IUPAC name of (13E)-13-benzylidene-6-(4-fluorophenyl)-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene (CID 73333301) is (13E)-13-benzylidene-6-(4-fluorophenyl)-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene.
What is the SMILES notation for (13E)-13-benzylidene-6-(4-fluorophenyl)-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
The canonical SMILES for (13E)-13-benzylidene-6-(4-fluorophenyl)-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene is Fc1ccc(C2=CSC3=NC4=C(CNC/C4=C\c4ccccc4)C(c4ccccc4)N23)cc1.
What is the InChIKey of (13E)-13-benzylidene-6-(4-fluorophenyl)-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
The InChIKey is YAFDVLXBQSRALV-PXLXIMEGSA-N. The full InChI is InChI=1S/C28H22FN3S/c29-23-13-11-20(12-14-23)25-18-33-28-31-26-22(15-19-7-3-1-4-8-19)16-30-17-24(26)27(32(25)28)21-9-5-2-6-10-21/h1-15,18,27,30H,16-17H2/b22-15+.
What are the key properties of (13E)-13-benzylidene-6-(4-fluorophenyl)-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
(13E)-13-benzylidene-6-(4-fluorophenyl)-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene has a molecular weight of 451.57 g/mol, XLogP of 6.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13E)-13-benzylidene-6-(4-fluorophenyl)-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene is sourced from PubChem (CID 73333301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).