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

C34H29N3S — CID 134131888

IUPAC(13Z)-8-(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-6-naphthalen-2-yl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
SMILESCc1ccc(/C=C2/CNCC3=C2N=C2SC=C(c4ccc5ccccc5c4)N2C3c2ccc(C)cc2)cc1
InChIInChI=1S/C34H29N3S/c1-22-7-11-24(12-8-22)17-29-19-35-20-30-32(29)36-34-37(33(30)26-13-9-23(2)10-14-26)31(21-38-34)28-16-15-25-5-3-4-6-27(25)18-28/h3-18,21,33,35H,19-20H2,1-2H3/b29-17-
InChIKeyWKARSUCWLGJENG-RHANQZHGSA-N
MW511.69 g/mol
LogP7.86
Rot. Bonds3

About (13Z)-8-(4-methylphenyl)-13-[(4-methylphenyl)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-methylphenyl)-13-[(4-methylphenyl)methylidene]-6-naphthalen-2-yl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene (PubChem CID 134131888) has the molecular formula C34H29N3S and a molecular weight of 511.69 g/mol. Its IUPAC name is (13Z)-8-(4-methylphenyl)-13-[(4-methylphenyl)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-methylphenyl)-13-[(4-methylphenyl)methylidene]-6-naphthalen-2-yl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
PubChem CID134131888
Molecular FormulaC34H29N3S
Molecular Weight511.69 g/mol
Exact Mass511.21
IUPAC Name(13Z)-8-(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-6-naphthalen-2-yl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
SMILESCc1ccc(/C=C2/CNCC3=C2N=C2SC=C(c4ccc5ccccc5c4)N2C3c2ccc(C)cc2)cc1
InChIInChI=1S/C34H29N3S/c1-22-7-11-24(12-8-22)17-29-19-35-20-30-32(29)36-34-37(33(30)26-13-9-23(2)10-14-26)31(21-38-34)28-16-15-25-5-3-4-6-27(25)18-28/h3-18,21,33,35H,19-20H2,1-2H3/b29-17-
InChIKeyWKARSUCWLGJENG-RHANQZHGSA-N
XLogP7.86
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.69
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (13Z)-8-(4-methylphenyl)-13-[(4-methylphenyl)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-methylphenyl)-13-[(4-methylphenyl)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-methylphenyl)-13-[(4-methylphenyl)methylidene]-6-naphthalen-2-yl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene (CID 134131888) is (13Z)-8-(4-methylphenyl)-13-[(4-methylphenyl)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-methylphenyl)-13-[(4-methylphenyl)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-methylphenyl)-13-[(4-methylphenyl)methylidene]-6-naphthalen-2-yl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene is Cc1ccc(/C=C2/CNCC3=C2N=C2SC=C(c4ccc5ccccc5c4)N2C3c2ccc(C)cc2)cc1.
What is the InChIKey of (13Z)-8-(4-methylphenyl)-13-[(4-methylphenyl)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 WKARSUCWLGJENG-RHANQZHGSA-N. The full InChI is InChI=1S/C34H29N3S/c1-22-7-11-24(12-8-22)17-29-19-35-20-30-32(29)36-34-37(33(30)26-13-9-23(2)10-14-26)31(21-38-34)28-16-15-25-5-3-4-6-27(25)18-28/h3-18,21,33,35H,19-20H2,1-2H3/b29-17-.
What are the key properties of (13Z)-8-(4-methylphenyl)-13-[(4-methylphenyl)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-methylphenyl)-13-[(4-methylphenyl)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 511.69 g/mol, XLogP of 7.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13Z)-8-(4-methylphenyl)-13-[(4-methylphenyl)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 134131888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).