5,7-difluoro-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]indene-1,2-dione

C37H20F2N6O2S3 — CID 164759021

IUPAC5,7-difluoro-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]indene-1,2-dione
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cc4c(cc(/N=c5\c(=O)c(=O)c6c(F)cc(F)cc56)c5nsnc54)c4nsnc34)s2)cc1
InChIInChI=1S/C37H20F2N6O2S3/c1-17-3-7-20(8-4-17)45(21-9-5-18(2)6-10-21)29-12-11-28(48-29)24-15-22-23(31-33(24)43-49-41-31)16-27(35-32(22)42-50-44-35)40-34-25-13-19(38)14-26(39)30(25)36(46)37(34)47/h3-16H,1-2H3/b40-34-
InChIKeyCVDRBADTZVXCOH-UQQUJRAVSA-N
MW714.80 g/mol
LogP8.92
Rot. Bonds5

About 5,7-difluoro-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]indene-1,2-dione

5,7-difluoro-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]indene-1,2-dione (PubChem CID 164759021) has the molecular formula C37H20F2N6O2S3 and a molecular weight of 714.80 g/mol. Its IUPAC name is 5,7-difluoro-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]indene-1,2-dione.

Molecular Properties

Compound Name5,7-difluoro-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]indene-1,2-dione
PubChem CID164759021
Molecular FormulaC37H20F2N6O2S3
Molecular Weight714.80 g/mol
Exact Mass714.08
IUPAC Name5,7-difluoro-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]indene-1,2-dione
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cc4c(cc(/N=c5\c(=O)c(=O)c6c(F)cc(F)cc56)c5nsnc54)c4nsnc34)s2)cc1
InChIInChI=1S/C37H20F2N6O2S3/c1-17-3-7-20(8-4-17)45(21-9-5-18(2)6-10-21)29-12-11-28(48-29)24-15-22-23(31-33(24)43-49-41-31)16-27(35-32(22)42-50-44-35)40-34-25-13-19(38)14-26(39)30(25)36(46)37(34)47/h3-16H,1-2H3/b40-34-
InChIKeyCVDRBADTZVXCOH-UQQUJRAVSA-N
XLogP8.92
TPSA101.30 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500714.80
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5,7-difluoro-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]indene-1,2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-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]indene-1,2-dione?
The IUPAC name of 5,7-difluoro-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]indene-1,2-dione (CID 164759021) is 5,7-difluoro-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]indene-1,2-dione.
What is the SMILES notation for 5,7-difluoro-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]indene-1,2-dione?
The canonical SMILES for 5,7-difluoro-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]indene-1,2-dione is Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cc4c(cc(/N=c5\c(=O)c(=O)c6c(F)cc(F)cc56)c5nsnc54)c4nsnc34)s2)cc1.
What is the InChIKey of 5,7-difluoro-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]indene-1,2-dione?
The InChIKey is CVDRBADTZVXCOH-UQQUJRAVSA-N. The full InChI is InChI=1S/C37H20F2N6O2S3/c1-17-3-7-20(8-4-17)45(21-9-5-18(2)6-10-21)29-12-11-28(48-29)24-15-22-23(31-33(24)43-49-41-31)16-27(35-32(22)42-50-44-35)40-34-25-13-19(38)14-26(39)30(25)36(46)37(34)47/h3-16H,1-2H3/b40-34-.
What are the key properties of 5,7-difluoro-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]indene-1,2-dione?
5,7-difluoro-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]indene-1,2-dione has a molecular weight of 714.80 g/mol, XLogP of 8.92, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-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]indene-1,2-dione is sourced from PubChem (CID 164759021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).