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

C28H23N3S — CID 73333103

IUPAC(13E)-13-benzylidene-6,8-diphenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
SMILESC1=C(c2ccccc2)N2C(=NC3=C(CNC/C3=C\c3ccccc3)C2c2ccccc2)S1
InChIInChI=1S/C28H23N3S/c1-4-10-20(11-5-1)16-23-17-29-18-24-26(23)30-28-31(27(24)22-14-8-3-9-15-22)25(19-32-28)21-12-6-2-7-13-21/h1-16,19,27,29H,17-18H2/b23-16+
InChIKeyGHLUFKQBBJSVCU-XQNSMLJCSA-N
MW433.58 g/mol
LogP6.09
Rot. Bonds3

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

(13E)-13-benzylidene-6,8-diphenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene (PubChem CID 73333103) has the molecular formula C28H23N3S and a molecular weight of 433.58 g/mol. Its IUPAC name is (13E)-13-benzylidene-6,8-diphenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene.

Molecular Properties

Compound Name(13E)-13-benzylidene-6,8-diphenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
PubChem CID73333103
Molecular FormulaC28H23N3S
Molecular Weight433.58 g/mol
Exact Mass433.16
IUPAC Name(13E)-13-benzylidene-6,8-diphenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
SMILESC1=C(c2ccccc2)N2C(=NC3=C(CNC/C3=C\c3ccccc3)C2c2ccccc2)S1
InChIInChI=1S/C28H23N3S/c1-4-10-20(11-5-1)16-23-17-29-18-24-26(23)30-28-31(27(24)22-14-8-3-9-15-22)25(19-32-28)21-12-6-2-7-13-21/h1-16,19,27,29H,17-18H2/b23-16+
InChIKeyGHLUFKQBBJSVCU-XQNSMLJCSA-N
XLogP6.09
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.58
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (13E)-13-benzylidene-6,8-diphenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
The IUPAC name of (13E)-13-benzylidene-6,8-diphenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene (CID 73333103) is (13E)-13-benzylidene-6,8-diphenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene.
What is the SMILES notation for (13E)-13-benzylidene-6,8-diphenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
The canonical SMILES for (13E)-13-benzylidene-6,8-diphenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene is C1=C(c2ccccc2)N2C(=NC3=C(CNC/C3=C\c3ccccc3)C2c2ccccc2)S1.
What is the InChIKey of (13E)-13-benzylidene-6,8-diphenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
The InChIKey is GHLUFKQBBJSVCU-XQNSMLJCSA-N. The full InChI is InChI=1S/C28H23N3S/c1-4-10-20(11-5-1)16-23-17-29-18-24-26(23)30-28-31(27(24)22-14-8-3-9-15-22)25(19-32-28)21-12-6-2-7-13-21/h1-16,19,27,29H,17-18H2/b23-16+.
What are the key properties of (13E)-13-benzylidene-6,8-diphenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
(13E)-13-benzylidene-6,8-diphenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene has a molecular weight of 433.58 g/mol, XLogP of 6.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13E)-13-benzylidene-6,8-diphenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene is sourced from PubChem (CID 73333103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).