3-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]-6-(trifluoromethyl)indene-1,2-dione

C40H23F3N6O2S2 — CID 164759554

About 3-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]-6-(trifluoromethyl)indene-1,2-dione

3-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]-6-(trifluoromethyl)indene-1,2-dione (PubChem CID 164759554) has the molecular formula C40H23F3N6O2S2 and a molecular weight of 740.79 g/mol. Its IUPAC name is 3-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]-6-(trifluoromethyl)indene-1,2-dione.

Molecular Properties

• Compound Name: 3-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]-6-(trifluoromethyl)indene-1,2-dione
• PubChem CID: 164759554
• Molecular Formula: C40H23F3N6O2S2
• Molecular Weight: 740.79 g/mol
• Exact Mass: 740.13
• IUPAC Name: 3-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]-6-(trifluoromethyl)indene-1,2-dione
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cc4c(cc(/N=c5\c(=O)c(=O)c6cc(C(F)(F)F)ccc56)c5nsnc54)c4nsnc34)cc2)cc1
• InChI: InChI=1S/C40H23F3N6O2S2/c1-20-3-10-24(11-4-20)49(25-12-5-21(2)6-13-25)26-14-7-22(8-15-26)28-18-29-30(34-33(28)45-52-46-34)19-32(37-35(29)47-53-48-37)44-36-27-16-9-23(40(41,42)43)17-31(27)38(50)39(36)51/h3-19H,1-2H3/b44-36-
• InChIKey: UZOBITVJEISPHP-XIPYOLKMSA-N
• XLogP: 9.60
• TPSA: 101.30 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.79
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]-6-(trifluoromethyl)indene-1,2-dione?

The IUPAC name of 3-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]-6-(trifluoromethyl)indene-1,2-dione (CID 164759554) is 3-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]-6-(trifluoromethyl)indene-1,2-dione.

What is the SMILES notation for 3-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]-6-(trifluoromethyl)indene-1,2-dione?

The canonical SMILES for 3-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]-6-(trifluoromethyl)indene-1,2-dione is Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cc4c(cc(/N=c5\c(=O)c(=O)c6cc(C(F)(F)F)ccc56)c5nsnc54)c4nsnc34)cc2)cc1.

What is the InChIKey of 3-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]-6-(trifluoromethyl)indene-1,2-dione?

The InChIKey is UZOBITVJEISPHP-XIPYOLKMSA-N. The full InChI is InChI=1S/C40H23F3N6O2S2/c1-20-3-10-24(11-4-20)49(25-12-5-21(2)6-13-25)26-14-7-22(8-15-26)28-18-29-30(34-33(28)45-52-46-34)19-32(37-35(29)47-53-48-37)44-36-27-16-9-23(40(41,42)43)17-31(27)38(50)39(36)51/h3-19H,1-2H3/b44-36-.

What are the key properties of 3-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]-6-(trifluoromethyl)indene-1,2-dione?

3-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]-6-(trifluoromethyl)indene-1,2-dione has a molecular weight of 740.79 g/mol, XLogP of 9.60, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]-6-(trifluoromethyl)indene-1,2-dione is sourced from PubChem (CID 164759554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).