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

C32H23Cl2N3S — CID 134138653

IUPAC(13Z)-8-(4-chlorophenyl)-13-[(4-chlorophenyl)methylidene]-6-naphthalen-2-yl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
SMILESClc1ccc(/C=C2/CNCC3=C2N=C2SC=C(c4ccc5ccccc5c4)N2C3c2ccc(Cl)cc2)cc1
InChIInChI=1S/C32H23Cl2N3S/c33-26-11-5-20(6-12-26)15-25-17-35-18-28-30(25)36-32-37(31(28)22-9-13-27(34)14-10-22)29(19-38-32)24-8-7-21-3-1-2-4-23(21)16-24/h1-16,19,31,35H,17-18H2/b25-15-
InChIKeyXTZMIYZZPNSVNC-MYYYXRDXSA-N
MW552.53 g/mol
LogP8.55
Rot. Bonds3

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

(13Z)-8-(4-chlorophenyl)-13-[(4-chlorophenyl)methylidene]-6-naphthalen-2-yl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene (PubChem CID 134138653) has the molecular formula C32H23Cl2N3S and a molecular weight of 552.53 g/mol. Its IUPAC name is (13Z)-8-(4-chlorophenyl)-13-[(4-chlorophenyl)methylidene]-6-naphthalen-2-yl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene.

Molecular Properties

Compound Name(13Z)-8-(4-chlorophenyl)-13-[(4-chlorophenyl)methylidene]-6-naphthalen-2-yl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
PubChem CID134138653
Molecular FormulaC32H23Cl2N3S
Molecular Weight552.53 g/mol
Exact Mass551.10
IUPAC Name(13Z)-8-(4-chlorophenyl)-13-[(4-chlorophenyl)methylidene]-6-naphthalen-2-yl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
SMILESClc1ccc(/C=C2/CNCC3=C2N=C2SC=C(c4ccc5ccccc5c4)N2C3c2ccc(Cl)cc2)cc1
InChIInChI=1S/C32H23Cl2N3S/c33-26-11-5-20(6-12-26)15-25-17-35-18-28-30(25)36-32-37(31(28)22-9-13-27(34)14-10-22)29(19-38-32)24-8-7-21-3-1-2-4-23(21)16-24/h1-16,19,31,35H,17-18H2/b25-15-
InChIKeyXTZMIYZZPNSVNC-MYYYXRDXSA-N
XLogP8.55
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.53
LogP ≤ 58.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (13Z)-8-(4-chlorophenyl)-13-[(4-chlorophenyl)methylidene]-6-naphthalen-2-yl-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 (13Z)-8-(4-chlorophenyl)-13-[(4-chlorophenyl)methylidene]-6-naphthalen-2-yl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
The IUPAC name of (13Z)-8-(4-chlorophenyl)-13-[(4-chlorophenyl)methylidene]-6-naphthalen-2-yl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene (CID 134138653) is (13Z)-8-(4-chlorophenyl)-13-[(4-chlorophenyl)methylidene]-6-naphthalen-2-yl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene.
What is the SMILES notation for (13Z)-8-(4-chlorophenyl)-13-[(4-chlorophenyl)methylidene]-6-naphthalen-2-yl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
The canonical SMILES for (13Z)-8-(4-chlorophenyl)-13-[(4-chlorophenyl)methylidene]-6-naphthalen-2-yl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene is Clc1ccc(/C=C2/CNCC3=C2N=C2SC=C(c4ccc5ccccc5c4)N2C3c2ccc(Cl)cc2)cc1.
What is the InChIKey of (13Z)-8-(4-chlorophenyl)-13-[(4-chlorophenyl)methylidene]-6-naphthalen-2-yl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
The InChIKey is XTZMIYZZPNSVNC-MYYYXRDXSA-N. The full InChI is InChI=1S/C32H23Cl2N3S/c33-26-11-5-20(6-12-26)15-25-17-35-18-28-30(25)36-32-37(31(28)22-9-13-27(34)14-10-22)29(19-38-32)24-8-7-21-3-1-2-4-23(21)16-24/h1-16,19,31,35H,17-18H2/b25-15-.
What are the key properties of (13Z)-8-(4-chlorophenyl)-13-[(4-chlorophenyl)methylidene]-6-naphthalen-2-yl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
(13Z)-8-(4-chlorophenyl)-13-[(4-chlorophenyl)methylidene]-6-naphthalen-2-yl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene has a molecular weight of 552.53 g/mol, XLogP of 8.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13Z)-8-(4-chlorophenyl)-13-[(4-chlorophenyl)methylidene]-6-naphthalen-2-yl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene is sourced from PubChem (CID 134138653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).