(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

C28H21Br2N3S — CID 134154918

IUPAC(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
SMILESBrc1ccc(/C=C2/CNCC3=C2N=C2SC=C(c4ccccc4)N2C3c2ccc(Br)cc2)cc1
InChIInChI=1S/C28H21Br2N3S/c29-22-10-6-18(7-11-22)14-21-15-31-16-24-26(21)32-28-33(27(24)20-8-12-23(30)13-9-20)25(17-34-28)19-4-2-1-3-5-19/h1-14,17,27,31H,15-16H2/b21-14-
InChIKeyRYBKTKCXYJVDPH-STZFKDTASA-N
MW591.37 g/mol
LogP7.61
Rot. Bonds3

About (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

(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 (PubChem CID 134154918) has the molecular formula C28H21Br2N3S and a molecular weight of 591.37 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134154918
Molecular FormulaC28H21Br2N3S
Molecular Weight591.37 g/mol
Exact Mass588.98
IUPAC Name(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
SMILESBrc1ccc(/C=C2/CNCC3=C2N=C2SC=C(c4ccccc4)N2C3c2ccc(Br)cc2)cc1
InChIInChI=1S/C28H21Br2N3S/c29-22-10-6-18(7-11-22)14-21-15-31-16-24-26(21)32-28-33(27(24)20-8-12-23(30)13-9-20)25(17-34-28)19-4-2-1-3-5-19/h1-14,17,27,31H,15-16H2/b21-14-
InChIKeyRYBKTKCXYJVDPH-STZFKDTASA-N
XLogP7.61
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.37
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Brc1ccc(/C=C2/CNCC3=C2N=C2SC=C(c4ccccc4)N2C3c2ccc(Br)cc2)cc1.
What is the InChIKey of (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?
The InChIKey is RYBKTKCXYJVDPH-STZFKDTASA-N. The full InChI is InChI=1S/C28H21Br2N3S/c29-22-10-6-18(7-11-22)14-21-15-31-16-24-26(21)32-28-33(27(24)20-8-12-23(30)13-9-20)25(17-34-28)19-4-2-1-3-5-19/h1-14,17,27,31H,15-16H2/b21-14-.
What are the key properties of (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?
(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 has a molecular weight of 591.37 g/mol, XLogP of 7.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134154918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).