8-(2-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-11-methyl-6-(4-methylphenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene

C30H25Cl2N3S — CID 4269711

IUPAC8-(2-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-11-methyl-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(CN(C)CC4=Cc4ccccc4Cl)C(c4ccccc4Cl)N23)cc1
InChIInChI=1S/C30H25Cl2N3S/c1-19-11-13-20(14-12-19)27-18-36-30-33-28-22(15-21-7-3-5-9-25(21)31)16-34(2)17-24(28)29(35(27)30)23-8-4-6-10-26(23)32/h3-15,18,29H,16-17H2,1-2H3
InChIKeyMVVAWOICBLAVRJ-UHFFFAOYSA-N
MW530.52 g/mol
LogP8.04
Rot. Bonds3

About 8-(2-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-11-methyl-6-(4-methylphenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene

8-(2-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-11-methyl-6-(4-methylphenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene (PubChem CID 4269711) has the molecular formula C30H25Cl2N3S and a molecular weight of 530.52 g/mol. Its IUPAC name is 8-(2-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-11-methyl-6-(4-methylphenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene.

Molecular Properties

Compound Name8-(2-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-11-methyl-6-(4-methylphenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
PubChem CID4269711
Molecular FormulaC30H25Cl2N3S
Molecular Weight530.52 g/mol
Exact Mass529.11
IUPAC Name8-(2-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-11-methyl-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(CN(C)CC4=Cc4ccccc4Cl)C(c4ccccc4Cl)N23)cc1
InChIInChI=1S/C30H25Cl2N3S/c1-19-11-13-20(14-12-19)27-18-36-30-33-28-22(15-21-7-3-5-9-25(21)31)16-34(2)17-24(28)29(35(27)30)23-8-4-6-10-26(23)32/h3-15,18,29H,16-17H2,1-2H3
InChIKeyMVVAWOICBLAVRJ-UHFFFAOYSA-N
XLogP8.04
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.52
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8-(2-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-11-methyl-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 8-(2-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-11-methyl-6-(4-methylphenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
The IUPAC name of 8-(2-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-11-methyl-6-(4-methylphenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene (CID 4269711) is 8-(2-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-11-methyl-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 8-(2-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-11-methyl-6-(4-methylphenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
The canonical SMILES for 8-(2-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-11-methyl-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(CN(C)CC4=Cc4ccccc4Cl)C(c4ccccc4Cl)N23)cc1.
What is the InChIKey of 8-(2-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-11-methyl-6-(4-methylphenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
The InChIKey is MVVAWOICBLAVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25Cl2N3S/c1-19-11-13-20(14-12-19)27-18-36-30-33-28-22(15-21-7-3-5-9-25(21)31)16-34(2)17-24(28)29(35(27)30)23-8-4-6-10-26(23)32/h3-15,18,29H,16-17H2,1-2H3.
What are the key properties of 8-(2-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-11-methyl-6-(4-methylphenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
8-(2-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-11-methyl-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 530.52 g/mol, XLogP of 8.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-11-methyl-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 4269711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).