11-methyl-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;hydrobromide

C32H32BrN3S — CID 75256689

IUPAC11-methyl-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;hydrobromide
SMILESBr.Cc1ccc(C=C2CN(C)CC3=C2N=C2SC=C(c4ccc(C)cc4)N2C3c2ccc(C)cc2)cc1
InChIInChI=1S/C32H31N3S.BrH/c1-21-5-11-24(12-6-21)17-27-18-34(4)19-28-30(27)33-32-35(31(28)26-15-9-23(3)10-16-26)29(20-36-32)25-13-7-22(2)8-14-25;/h5-17,20,31H,18-19H2,1-4H3;1H
InChIKeyWULUSAOZTYEGKV-UHFFFAOYSA-N
MW570.60 g/mol
LogP7.93
Rot. Bonds3

About 11-methyl-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;hydrobromide

11-methyl-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;hydrobromide (PubChem CID 75256689) has the molecular formula C32H32BrN3S and a molecular weight of 570.60 g/mol. Its IUPAC name is 11-methyl-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;hydrobromide.

Molecular Properties

Compound Name11-methyl-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;hydrobromide
PubChem CID75256689
Molecular FormulaC32H32BrN3S
Molecular Weight570.60 g/mol
Exact Mass569.15
IUPAC Name11-methyl-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;hydrobromide
SMILESBr.Cc1ccc(C=C2CN(C)CC3=C2N=C2SC=C(c4ccc(C)cc4)N2C3c2ccc(C)cc2)cc1
InChIInChI=1S/C32H31N3S.BrH/c1-21-5-11-24(12-6-21)17-27-18-34(4)19-28-30(27)33-32-35(31(28)26-15-9-23(3)10-16-26)29(20-36-32)25-13-7-22(2)8-14-25;/h5-17,20,31H,18-19H2,1-4H3;1H
InChIKeyWULUSAOZTYEGKV-UHFFFAOYSA-N
XLogP7.93
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.60
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 11-methyl-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;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 11-methyl-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;hydrobromide?
The IUPAC name of 11-methyl-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;hydrobromide (CID 75256689) is 11-methyl-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;hydrobromide.
What is the SMILES notation for 11-methyl-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;hydrobromide?
The canonical SMILES for 11-methyl-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;hydrobromide is Br.Cc1ccc(C=C2CN(C)CC3=C2N=C2SC=C(c4ccc(C)cc4)N2C3c2ccc(C)cc2)cc1.
What is the InChIKey of 11-methyl-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;hydrobromide?
The InChIKey is WULUSAOZTYEGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3S.BrH/c1-21-5-11-24(12-6-21)17-27-18-34(4)19-28-30(27)33-32-35(31(28)26-15-9-23(3)10-16-26)29(20-36-32)25-13-7-22(2)8-14-25;/h5-17,20,31H,18-19H2,1-4H3;1H.
What are the key properties of 11-methyl-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;hydrobromide?
11-methyl-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;hydrobromide has a molecular weight of 570.60 g/mol, XLogP of 7.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-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;hydrobromide is sourced from PubChem (CID 75256689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).