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

C28H20Cl2FN3S — CID 73333305

IUPAC(13E)-8-(4-chlorophenyl)-13-[(4-chlorophenyl)methylidene]-6-(4-fluorophenyl)-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\c4ccc(Cl)cc4)C(c4ccc(Cl)cc4)N23)cc1
InChIInChI=1S/C28H20Cl2FN3S/c29-21-7-1-17(2-8-21)13-20-14-32-15-24-26(20)33-28-34(27(24)19-3-9-22(30)10-4-19)25(16-35-28)18-5-11-23(31)12-6-18/h1-13,16,27,32H,14-15H2/b20-13+
InChIKeyBRZGSSIWSSYQOZ-DEDYPNTBSA-N
MW520.46 g/mol
LogP7.53
Rot. Bonds3

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

(13E)-8-(4-chlorophenyl)-13-[(4-chlorophenyl)methylidene]-6-(4-fluorophenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene (PubChem CID 73333305) has the molecular formula C28H20Cl2FN3S and a molecular weight of 520.46 g/mol. Its IUPAC name is (13E)-8-(4-chlorophenyl)-13-[(4-chlorophenyl)methylidene]-6-(4-fluorophenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene.

Molecular Properties

Compound Name(13E)-8-(4-chlorophenyl)-13-[(4-chlorophenyl)methylidene]-6-(4-fluorophenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
PubChem CID73333305
Molecular FormulaC28H20Cl2FN3S
Molecular Weight520.46 g/mol
Exact Mass519.07
IUPAC Name(13E)-8-(4-chlorophenyl)-13-[(4-chlorophenyl)methylidene]-6-(4-fluorophenyl)-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\c4ccc(Cl)cc4)C(c4ccc(Cl)cc4)N23)cc1
InChIInChI=1S/C28H20Cl2FN3S/c29-21-7-1-17(2-8-21)13-20-14-32-15-24-26(20)33-28-34(27(24)19-3-9-22(30)10-4-19)25(16-35-28)18-5-11-23(31)12-6-18/h1-13,16,27,32H,14-15H2/b20-13+
InChIKeyBRZGSSIWSSYQOZ-DEDYPNTBSA-N
XLogP7.53
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.46
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (13E)-8-(4-chlorophenyl)-13-[(4-chlorophenyl)methylidene]-6-(4-fluorophenyl)-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)-8-(4-chlorophenyl)-13-[(4-chlorophenyl)methylidene]-6-(4-fluorophenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
The IUPAC name of (13E)-8-(4-chlorophenyl)-13-[(4-chlorophenyl)methylidene]-6-(4-fluorophenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene (CID 73333305) is (13E)-8-(4-chlorophenyl)-13-[(4-chlorophenyl)methylidene]-6-(4-fluorophenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene.
What is the SMILES notation for (13E)-8-(4-chlorophenyl)-13-[(4-chlorophenyl)methylidene]-6-(4-fluorophenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
The canonical SMILES for (13E)-8-(4-chlorophenyl)-13-[(4-chlorophenyl)methylidene]-6-(4-fluorophenyl)-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\c4ccc(Cl)cc4)C(c4ccc(Cl)cc4)N23)cc1.
What is the InChIKey of (13E)-8-(4-chlorophenyl)-13-[(4-chlorophenyl)methylidene]-6-(4-fluorophenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
The InChIKey is BRZGSSIWSSYQOZ-DEDYPNTBSA-N. The full InChI is InChI=1S/C28H20Cl2FN3S/c29-21-7-1-17(2-8-21)13-20-14-32-15-24-26(20)33-28-34(27(24)19-3-9-22(30)10-4-19)25(16-35-28)18-5-11-23(31)12-6-18/h1-13,16,27,32H,14-15H2/b20-13+.
What are the key properties of (13E)-8-(4-chlorophenyl)-13-[(4-chlorophenyl)methylidene]-6-(4-fluorophenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
(13E)-8-(4-chlorophenyl)-13-[(4-chlorophenyl)methylidene]-6-(4-fluorophenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene has a molecular weight of 520.46 g/mol, XLogP of 7.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13E)-8-(4-chlorophenyl)-13-[(4-chlorophenyl)methylidene]-6-(4-fluorophenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene is sourced from PubChem (CID 73333305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).