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

C28H20F3N3S — CID 73333405

IUPAC(13E)-6,8-bis(4-fluorophenyl)-13-[(4-fluorophenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
SMILESFc1ccc(/C=C2\CNCC3=C2N=C2SC=C(c4ccc(F)cc4)N2C3c2ccc(F)cc2)cc1
InChIInChI=1S/C28H20F3N3S/c29-21-7-1-17(2-8-21)13-20-14-32-15-24-26(20)33-28-34(27(24)19-5-11-23(31)12-6-19)25(16-35-28)18-3-9-22(30)10-4-18/h1-13,16,27,32H,14-15H2/b20-13+
InChIKeyAJCILFHONNNLGQ-DEDYPNTBSA-N
MW487.55 g/mol
LogP6.50
Rot. Bonds3

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

(13E)-6,8-bis(4-fluorophenyl)-13-[(4-fluorophenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene (PubChem CID 73333405) has the molecular formula C28H20F3N3S and a molecular weight of 487.55 g/mol. Its IUPAC name is (13E)-6,8-bis(4-fluorophenyl)-13-[(4-fluorophenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene.

Molecular Properties

Compound Name(13E)-6,8-bis(4-fluorophenyl)-13-[(4-fluorophenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
PubChem CID73333405
Molecular FormulaC28H20F3N3S
Molecular Weight487.55 g/mol
Exact Mass487.13
IUPAC Name(13E)-6,8-bis(4-fluorophenyl)-13-[(4-fluorophenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
SMILESFc1ccc(/C=C2\CNCC3=C2N=C2SC=C(c4ccc(F)cc4)N2C3c2ccc(F)cc2)cc1
InChIInChI=1S/C28H20F3N3S/c29-21-7-1-17(2-8-21)13-20-14-32-15-24-26(20)33-28-34(27(24)19-5-11-23(31)12-6-19)25(16-35-28)18-3-9-22(30)10-4-18/h1-13,16,27,32H,14-15H2/b20-13+
InChIKeyAJCILFHONNNLGQ-DEDYPNTBSA-N
XLogP6.50
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.55
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (13E)-6,8-bis(4-fluorophenyl)-13-[(4-fluorophenyl)methylidene]-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)-6,8-bis(4-fluorophenyl)-13-[(4-fluorophenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
The IUPAC name of (13E)-6,8-bis(4-fluorophenyl)-13-[(4-fluorophenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene (CID 73333405) is (13E)-6,8-bis(4-fluorophenyl)-13-[(4-fluorophenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene.
What is the SMILES notation for (13E)-6,8-bis(4-fluorophenyl)-13-[(4-fluorophenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
The canonical SMILES for (13E)-6,8-bis(4-fluorophenyl)-13-[(4-fluorophenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene is Fc1ccc(/C=C2\CNCC3=C2N=C2SC=C(c4ccc(F)cc4)N2C3c2ccc(F)cc2)cc1.
What is the InChIKey of (13E)-6,8-bis(4-fluorophenyl)-13-[(4-fluorophenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
The InChIKey is AJCILFHONNNLGQ-DEDYPNTBSA-N. The full InChI is InChI=1S/C28H20F3N3S/c29-21-7-1-17(2-8-21)13-20-14-32-15-24-26(20)33-28-34(27(24)19-5-11-23(31)12-6-19)25(16-35-28)18-3-9-22(30)10-4-18/h1-13,16,27,32H,14-15H2/b20-13+.
What are the key properties of (13E)-6,8-bis(4-fluorophenyl)-13-[(4-fluorophenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
(13E)-6,8-bis(4-fluorophenyl)-13-[(4-fluorophenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene has a molecular weight of 487.55 g/mol, XLogP of 6.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13E)-6,8-bis(4-fluorophenyl)-13-[(4-fluorophenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene is sourced from PubChem (CID 73333405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).