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

C38H21F3N6O2S3 — CID 164759773

IUPAC3-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]-6-(trifluoromethyl)indene-1,2-dione
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cc4c(cc(/N=c5\c(=O)c(=O)c6cc(C(F)(F)F)ccc56)c5nsnc54)c4nsnc34)s2)cc1
InChIInChI=1S/C38H21F3N6O2S3/c1-18-3-8-21(9-4-18)47(22-10-5-19(2)6-11-22)30-14-13-29(50-30)27-16-24-25(31-33(27)45-51-43-31)17-28(35-32(24)44-52-46-35)42-34-23-12-7-20(38(39,40)41)15-26(23)36(48)37(34)49/h3-17H,1-2H3/b42-34-
InChIKeyASZWHYMTXIAPKV-OEXHGEGMSA-N
MW746.82 g/mol
LogP9.66
Rot. Bonds5

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

3-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]-6-(trifluoromethyl)indene-1,2-dione (PubChem CID 164759773) has the molecular formula C38H21F3N6O2S3 and a molecular weight of 746.82 g/mol. Its IUPAC name is 3-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]-6-(trifluoromethyl)indene-1,2-dione.

Molecular Properties

Compound Name3-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]-6-(trifluoromethyl)indene-1,2-dione
PubChem CID164759773
Molecular FormulaC38H21F3N6O2S3
Molecular Weight746.82 g/mol
Exact Mass746.08
IUPAC Name3-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]-6-(trifluoromethyl)indene-1,2-dione
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cc4c(cc(/N=c5\c(=O)c(=O)c6cc(C(F)(F)F)ccc56)c5nsnc54)c4nsnc34)s2)cc1
InChIInChI=1S/C38H21F3N6O2S3/c1-18-3-8-21(9-4-18)47(22-10-5-19(2)6-11-22)30-14-13-29(50-30)27-16-24-25(31-33(27)45-51-43-31)17-28(35-32(24)44-52-46-35)42-34-23-12-7-20(38(39,40)41)15-26(23)36(48)37(34)49/h3-17H,1-2H3/b42-34-
InChIKeyASZWHYMTXIAPKV-OEXHGEGMSA-N
XLogP9.66
TPSA101.30 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.82
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[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-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]-6-(trifluoromethyl)indene-1,2-dione (CID 164759773) is 3-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[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-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[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-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[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)s2)cc1.
What is the InChIKey of 3-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]-6-(trifluoromethyl)indene-1,2-dione?
The InChIKey is ASZWHYMTXIAPKV-OEXHGEGMSA-N. The full InChI is InChI=1S/C38H21F3N6O2S3/c1-18-3-8-21(9-4-18)47(22-10-5-19(2)6-11-22)30-14-13-29(50-30)27-16-24-25(31-33(27)45-51-43-31)17-28(35-32(24)44-52-46-35)42-34-23-12-7-20(38(39,40)41)15-26(23)36(48)37(34)49/h3-17H,1-2H3/b42-34-.
What are the key properties of 3-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]-6-(trifluoromethyl)indene-1,2-dione?
3-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[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 746.82 g/mol, XLogP of 9.66, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[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 164759773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).