(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

C29H23Br2N3S — CID 134140515

IUPAC(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
SMILESCc1ccc(C2=CSC3=NC4=C(CNC/C4=C/c4ccc(Br)cc4)C(c4ccc(Br)cc4)N23)cc1
InChIInChI=1S/C29H23Br2N3S/c1-18-2-6-20(7-3-18)26-17-35-29-33-27-22(14-19-4-10-23(30)11-5-19)15-32-16-25(27)28(34(26)29)21-8-12-24(31)13-9-21/h2-14,17,28,32H,15-16H2,1H3/b22-14-
InChIKeyWNYNQMDHMSRYKG-HMAPJEAMSA-N
MW605.40 g/mol
LogP7.92
Rot. Bonds3

About (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

(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 (PubChem CID 134140515) has the molecular formula C29H23Br2N3S and a molecular weight of 605.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134140515
Molecular FormulaC29H23Br2N3S
Molecular Weight605.40 g/mol
Exact Mass603.00
IUPAC Name(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
SMILESCc1ccc(C2=CSC3=NC4=C(CNC/C4=C/c4ccc(Br)cc4)C(c4ccc(Br)cc4)N23)cc1
InChIInChI=1S/C29H23Br2N3S/c1-18-2-6-20(7-3-18)26-17-35-29-33-27-22(14-19-4-10-23(30)11-5-19)15-32-16-25(27)28(34(26)29)21-8-12-24(31)13-9-21/h2-14,17,28,32H,15-16H2,1H3/b22-14-
InChIKeyWNYNQMDHMSRYKG-HMAPJEAMSA-N
XLogP7.92
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.40
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(C2=CSC3=NC4=C(CNC/C4=C/c4ccc(Br)cc4)C(c4ccc(Br)cc4)N23)cc1.
What is the InChIKey of (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?
The InChIKey is WNYNQMDHMSRYKG-HMAPJEAMSA-N. The full InChI is InChI=1S/C29H23Br2N3S/c1-18-2-6-20(7-3-18)26-17-35-29-33-27-22(14-19-4-10-23(30)11-5-19)15-32-16-25(27)28(34(26)29)21-8-12-24(31)13-9-21/h2-14,17,28,32H,15-16H2,1H3/b22-14-.
What are the key properties of (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?
(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 has a molecular weight of 605.40 g/mol, XLogP of 7.92, 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-(4-methylphenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene is sourced from PubChem (CID 134140515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).