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

C31H29N3S — CID 134134800

IUPAC(13Z)-6,8-bis(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
SMILESCc1ccc(/C=C2/CNCC3=C2N=C2SC=C(c4ccc(C)cc4)N2C3c2ccc(C)cc2)cc1
InChIInChI=1S/C31H29N3S/c1-20-4-10-23(11-5-20)16-26-17-32-18-27-29(26)33-31-34(30(27)25-14-8-22(3)9-15-25)28(19-35-31)24-12-6-21(2)7-13-24/h4-16,19,30,32H,17-18H2,1-3H3/b26-16-
InChIKeyVBFXJAXVUROSKC-QQXSKIMKSA-N
MW475.66 g/mol
LogP7.01
Rot. Bonds3

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

(13Z)-6,8-bis(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene (PubChem CID 134134800) has the molecular formula C31H29N3S and a molecular weight of 475.66 g/mol. Its IUPAC name is (13Z)-6,8-bis(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene.

Molecular Properties

Compound Name(13Z)-6,8-bis(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
PubChem CID134134800
Molecular FormulaC31H29N3S
Molecular Weight475.66 g/mol
Exact Mass475.21
IUPAC Name(13Z)-6,8-bis(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
SMILESCc1ccc(/C=C2/CNCC3=C2N=C2SC=C(c4ccc(C)cc4)N2C3c2ccc(C)cc2)cc1
InChIInChI=1S/C31H29N3S/c1-20-4-10-23(11-5-20)16-26-17-32-18-27-29(26)33-31-34(30(27)25-14-8-22(3)9-15-25)28(19-35-31)24-12-6-21(2)7-13-24/h4-16,19,30,32H,17-18H2,1-3H3/b26-16-
InChIKeyVBFXJAXVUROSKC-QQXSKIMKSA-N
XLogP7.01
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.66
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (13Z)-6,8-bis(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
The IUPAC name of (13Z)-6,8-bis(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene (CID 134134800) is (13Z)-6,8-bis(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene.
What is the SMILES notation for (13Z)-6,8-bis(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
The canonical SMILES for (13Z)-6,8-bis(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-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(c4ccc(C)cc4)N2C3c2ccc(C)cc2)cc1.
What is the InChIKey of (13Z)-6,8-bis(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
The InChIKey is VBFXJAXVUROSKC-QQXSKIMKSA-N. The full InChI is InChI=1S/C31H29N3S/c1-20-4-10-23(11-5-20)16-26-17-32-18-27-29(26)33-31-34(30(27)25-14-8-22(3)9-15-25)28(19-35-31)24-12-6-21(2)7-13-24/h4-16,19,30,32H,17-18H2,1-3H3/b26-16-.
What are the key properties of (13Z)-6,8-bis(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
(13Z)-6,8-bis(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene has a molecular weight of 475.66 g/mol, XLogP of 7.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13Z)-6,8-bis(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene is sourced from PubChem (CID 134134800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).