(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

C30H26BrN3S — CID 134154307

IUPAC(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
SMILESCc1ccc(/C=C2/CNCC3=C2N=C2SC=C(c4ccc(Br)cc4)N2C3c2ccc(C)cc2)cc1
InChIInChI=1S/C30H26BrN3S/c1-19-3-7-21(8-4-19)15-24-16-32-17-26-28(24)33-30-34(29(26)23-9-5-20(2)6-10-23)27(18-35-30)22-11-13-25(31)14-12-22/h3-15,18,29,32H,16-17H2,1-2H3/b24-15-
InChIKeyQVPPFOAURSVYEA-IWIPYMOSSA-N
MW540.53 g/mol
LogP7.46
Rot. Bonds3

About (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

(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 (PubChem CID 134154307) has the molecular formula C30H26BrN3S and a molecular weight of 540.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134154307
Molecular FormulaC30H26BrN3S
Molecular Weight540.53 g/mol
Exact Mass539.10
IUPAC Name(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
SMILESCc1ccc(/C=C2/CNCC3=C2N=C2SC=C(c4ccc(Br)cc4)N2C3c2ccc(C)cc2)cc1
InChIInChI=1S/C30H26BrN3S/c1-19-3-7-21(8-4-19)15-24-16-32-17-26-28(24)33-30-34(29(26)23-9-5-20(2)6-10-23)27(18-35-30)22-11-13-25(31)14-12-22/h3-15,18,29,32H,16-17H2,1-2H3/b24-15-
InChIKeyQVPPFOAURSVYEA-IWIPYMOSSA-N
XLogP7.46
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.53
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(/C=C2/CNCC3=C2N=C2SC=C(c4ccc(Br)cc4)N2C3c2ccc(C)cc2)cc1.
What is the InChIKey of (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?
The InChIKey is QVPPFOAURSVYEA-IWIPYMOSSA-N. The full InChI is InChI=1S/C30H26BrN3S/c1-19-3-7-21(8-4-19)15-24-16-32-17-26-28(24)33-30-34(29(26)23-9-5-20(2)6-10-23)27(18-35-30)22-11-13-25(31)14-12-22/h3-15,18,29,32H,16-17H2,1-2H3/b24-15-.
What are the key properties of (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?
(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 has a molecular weight of 540.53 g/mol, XLogP of 7.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134154307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).