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

C28H22BrN3S — CID 134150354

IUPAC(13Z)-13-benzylidene-6-(4-bromophenyl)-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
SMILESBrc1ccc(C2=CSC3=NC4=C(CNC/C4=C/c4ccccc4)C(c4ccccc4)N23)cc1
InChIInChI=1S/C28H22BrN3S/c29-23-13-11-20(12-14-23)25-18-33-28-31-26-22(15-19-7-3-1-4-8-19)16-30-17-24(26)27(32(25)28)21-9-5-2-6-10-21/h1-15,18,27,30H,16-17H2/b22-15-
InChIKeyUPCUHUWFALUOAX-JCMHNJIXSA-N
MW512.48 g/mol
LogP6.85
Rot. Bonds3

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

(13Z)-13-benzylidene-6-(4-bromophenyl)-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene (PubChem CID 134150354) has the molecular formula C28H22BrN3S and a molecular weight of 512.48 g/mol. Its IUPAC name is (13Z)-13-benzylidene-6-(4-bromophenyl)-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene.

Molecular Properties

Compound Name(13Z)-13-benzylidene-6-(4-bromophenyl)-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
PubChem CID134150354
Molecular FormulaC28H22BrN3S
Molecular Weight512.48 g/mol
Exact Mass511.07
IUPAC Name(13Z)-13-benzylidene-6-(4-bromophenyl)-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
SMILESBrc1ccc(C2=CSC3=NC4=C(CNC/C4=C/c4ccccc4)C(c4ccccc4)N23)cc1
InChIInChI=1S/C28H22BrN3S/c29-23-13-11-20(12-14-23)25-18-33-28-31-26-22(15-19-7-3-1-4-8-19)16-30-17-24(26)27(32(25)28)21-9-5-2-6-10-21/h1-15,18,27,30H,16-17H2/b22-15-
InChIKeyUPCUHUWFALUOAX-JCMHNJIXSA-N
XLogP6.85
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.48
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(13E)-8-(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-6-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
CID 73333204
(13Z)-8-(4-bromophenyl)-13-[(4-bromophenyl)methylidene]-6-naphthalen-2-yl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
CID 134147661
(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
(13E)-8-(4-fluorophenyl)-13-[(4-fluorophenyl)methylidene]-6-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
CID 73333206
(13E)-13-benzylidene-6-(4-fluorophenyl)-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
CID 73333301
(13E)-6-(4-fluorophenyl)-8-(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
CID 73333304
(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
(13Z)-8-(4-bromophenyl)-13-[(4-bromophenyl)methylidene]-6-(4-methylphenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
CID 134140515
(13Z)-6-(4-bromophenyl)-8-(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
CID 134154307
(13Z)-8-(4-bromophenyl)-13-[(4-bromophenyl)methylidene]-6-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
CID 134154918
3-benzyl-4-(4-bromophenyl)-N-phenyl-1,3-thiazol-2-imine
CID 5236972
(13E)-6,8-bis(4-fluorophenyl)-13-[(4-fluorophenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
CID 73333405

Frequently Asked Questions

What is the IUPAC name of (13Z)-13-benzylidene-6-(4-bromophenyl)-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
The IUPAC name of (13Z)-13-benzylidene-6-(4-bromophenyl)-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene (CID 134150354) is (13Z)-13-benzylidene-6-(4-bromophenyl)-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene.
What is the SMILES notation for (13Z)-13-benzylidene-6-(4-bromophenyl)-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
The canonical SMILES for (13Z)-13-benzylidene-6-(4-bromophenyl)-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene is Brc1ccc(C2=CSC3=NC4=C(CNC/C4=C/c4ccccc4)C(c4ccccc4)N23)cc1.
What is the InChIKey of (13Z)-13-benzylidene-6-(4-bromophenyl)-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
The InChIKey is UPCUHUWFALUOAX-JCMHNJIXSA-N. The full InChI is InChI=1S/C28H22BrN3S/c29-23-13-11-20(12-14-23)25-18-33-28-31-26-22(15-19-7-3-1-4-8-19)16-30-17-24(26)27(32(25)28)21-9-5-2-6-10-21/h1-15,18,27,30H,16-17H2/b22-15-.
What are the key properties of (13Z)-13-benzylidene-6-(4-bromophenyl)-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
(13Z)-13-benzylidene-6-(4-bromophenyl)-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene has a molecular weight of 512.48 g/mol, XLogP of 6.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13Z)-13-benzylidene-6-(4-bromophenyl)-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene is sourced from PubChem (CID 134150354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).