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

C28H21Cl2N3S — CID 73333202

IUPAC(13E)-8-(2-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-6-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
SMILESClc1ccccc1/C=C1\CNCC2=C1N=C1SC=C(c3ccccc3)N1C2c1ccccc1Cl
InChIInChI=1S/C28H21Cl2N3S/c29-23-12-6-4-10-19(23)14-20-15-31-16-22-26(20)32-28-33(27(22)21-11-5-7-13-24(21)30)25(17-34-28)18-8-2-1-3-9-18/h1-14,17,27,31H,15-16H2/b20-14+
InChIKeyOHPJBWPFNZCIEX-XSFVSMFZSA-N
MW502.47 g/mol
LogP7.39
Rot. Bonds3

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

(13E)-8-(2-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-6-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene (PubChem CID 73333202) has the molecular formula C28H21Cl2N3S and a molecular weight of 502.47 g/mol. Its IUPAC name is (13E)-8-(2-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-6-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene.

Molecular Properties

Compound Name(13E)-8-(2-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-6-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
PubChem CID73333202
Molecular FormulaC28H21Cl2N3S
Molecular Weight502.47 g/mol
Exact Mass501.08
IUPAC Name(13E)-8-(2-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-6-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
SMILESClc1ccccc1/C=C1\CNCC2=C1N=C1SC=C(c3ccccc3)N1C2c1ccccc1Cl
InChIInChI=1S/C28H21Cl2N3S/c29-23-12-6-4-10-19(23)14-20-15-31-16-22-26(20)32-28-33(27(22)21-11-5-7-13-24(21)30)25(17-34-28)18-8-2-1-3-9-18/h1-14,17,27,31H,15-16H2/b20-14+
InChIKeyOHPJBWPFNZCIEX-XSFVSMFZSA-N
XLogP7.39
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.47
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (13E)-8-(2-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-6-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)-8-(2-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-6-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
The IUPAC name of (13E)-8-(2-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-6-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene (CID 73333202) is (13E)-8-(2-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-6-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)-8-(2-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-6-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
The canonical SMILES for (13E)-8-(2-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-6-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene is Clc1ccccc1/C=C1\CNCC2=C1N=C1SC=C(c3ccccc3)N1C2c1ccccc1Cl.
What is the InChIKey of (13E)-8-(2-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-6-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
The InChIKey is OHPJBWPFNZCIEX-XSFVSMFZSA-N. The full InChI is InChI=1S/C28H21Cl2N3S/c29-23-12-6-4-10-19(23)14-20-15-31-16-22-26(20)32-28-33(27(22)21-11-5-7-13-24(21)30)25(17-34-28)18-8-2-1-3-9-18/h1-14,17,27,31H,15-16H2/b20-14+.
What are the key properties of (13E)-8-(2-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-6-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
(13E)-8-(2-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-6-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene has a molecular weight of 502.47 g/mol, XLogP of 7.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13E)-8-(2-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-6-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene is sourced from PubChem (CID 73333202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).