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

C29H23Cl2N3OS — CID 73333594

IUPAC(13E)-8-(4-chlorophenyl)-13-[(4-chlorophenyl)methylidene]-6-(4-methoxyphenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
SMILESCOc1ccc(C2=CSC3=NC4=C(CNC/C4=C\c4ccc(Cl)cc4)C(c4ccc(Cl)cc4)N23)cc1
InChIInChI=1S/C29H23Cl2N3OS/c1-35-24-12-6-19(7-13-24)26-17-36-29-33-27-21(14-18-2-8-22(30)9-3-18)15-32-16-25(27)28(34(26)29)20-4-10-23(31)11-5-20/h2-14,17,28,32H,15-16H2,1H3/b21-14+
InChIKeyBJTJWSNHVLJIJI-KGENOOAVSA-N
MW532.50 g/mol
LogP7.40
Rot. Bonds4

About (13E)-8-(4-chlorophenyl)-13-[(4-chlorophenyl)methylidene]-6-(4-methoxyphenyl)-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-methoxyphenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene (PubChem CID 73333594) has the molecular formula C29H23Cl2N3OS and a molecular weight of 532.50 g/mol. Its IUPAC name is (13E)-8-(4-chlorophenyl)-13-[(4-chlorophenyl)methylidene]-6-(4-methoxyphenyl)-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-methoxyphenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
PubChem CID73333594
Molecular FormulaC29H23Cl2N3OS
Molecular Weight532.50 g/mol
Exact Mass531.09
IUPAC Name(13E)-8-(4-chlorophenyl)-13-[(4-chlorophenyl)methylidene]-6-(4-methoxyphenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
SMILESCOc1ccc(C2=CSC3=NC4=C(CNC/C4=C\c4ccc(Cl)cc4)C(c4ccc(Cl)cc4)N23)cc1
InChIInChI=1S/C29H23Cl2N3OS/c1-35-24-12-6-19(7-13-24)26-17-36-29-33-27-21(14-18-2-8-22(30)9-3-18)15-32-16-25(27)28(34(26)29)20-4-10-23(31)11-5-20/h2-14,17,28,32H,15-16H2,1H3/b21-14+
InChIKeyBJTJWSNHVLJIJI-KGENOOAVSA-N
XLogP7.40
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.50
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (13E)-8-(4-chlorophenyl)-13-[(4-chlorophenyl)methylidene]-6-(4-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene (CID 73333594) is (13E)-8-(4-chlorophenyl)-13-[(4-chlorophenyl)methylidene]-6-(4-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene is COc1ccc(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-methoxyphenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
The InChIKey is BJTJWSNHVLJIJI-KGENOOAVSA-N. The full InChI is InChI=1S/C29H23Cl2N3OS/c1-35-24-12-6-19(7-13-24)26-17-36-29-33-27-21(14-18-2-8-22(30)9-3-18)15-32-16-25(27)28(34(26)29)20-4-10-23(31)11-5-20/h2-14,17,28,32H,15-16H2,1H3/b21-14+.
What are the key properties of (13E)-8-(4-chlorophenyl)-13-[(4-chlorophenyl)methylidene]-6-(4-methoxyphenyl)-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-methoxyphenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene has a molecular weight of 532.50 g/mol, XLogP of 7.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (13E)-8-(4-chlorophenyl)-13-[(4-chlorophenyl)methylidene]-6-(4-methoxyphenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene is sourced from PubChem (CID 73333594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).