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

C41H22F2N6O2S3 — CID 164759206

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

5,7-difluoro-3-[[5-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]indene-1,2-dione (PubChem CID 164759206) has the molecular formula C41H22F2N6O2S3 and a molecular weight of 764.86 g/mol. Its IUPAC name is 5,7-difluoro-3-[[5-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]indene-1,2-dione.

Molecular Properties

• Compound Name: 5,7-difluoro-3-[[5-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]indene-1,2-dione
• PubChem CID: 164759206
• Molecular Formula: C41H22F2N6O2S3
• Molecular Weight: 764.86 g/mol
• Exact Mass: 764.09
• IUPAC Name: 5,7-difluoro-3-[[5-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]indene-1,2-dione
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2sc(-c3cc4c(cc(/N=c5\c(=O)c(=O)c6c(F)cc(F)cc56)c5nsnc54)c4nsnc34)c3ccccc23)cc1
• InChI: InChI=1S/C41H22F2N6O2S3/c1-19-7-11-22(12-8-19)49(23-13-9-20(2)10-14-23)41-25-6-4-3-5-24(25)40(52-41)29-17-26-27(33-35(29)47-53-45-33)18-31(37-34(26)46-54-48-37)44-36-28-15-21(42)16-30(43)32(28)38(50)39(36)51/h3-18H,1-2H3/b44-36-
• InChIKey: SZYFGEBZPRNPHQ-XIPYOLKMSA-N
• XLogP: 10.08
• TPSA: 101.30 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	764.86
LogP ≤ 5	10.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5,7-difluoro-3-[[5-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]indene-1,2-dione (CID 164759206) is 5,7-difluoro-3-[[5-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]indene-1,2-dione.

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

The canonical SMILES for 5,7-difluoro-3-[[5-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]indene-1,2-dione is Cc1ccc(N(c2ccc(C)cc2)c2sc(-c3cc4c(cc(/N=c5\c(=O)c(=O)c6c(F)cc(F)cc56)c5nsnc54)c4nsnc34)c3ccccc23)cc1.

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

The InChIKey is SZYFGEBZPRNPHQ-XIPYOLKMSA-N. The full InChI is InChI=1S/C41H22F2N6O2S3/c1-19-7-11-22(12-8-19)49(23-13-9-20(2)10-14-23)41-25-6-4-3-5-24(25)40(52-41)29-17-26-27(33-35(29)47-53-45-33)18-31(37-34(26)46-54-48-37)44-36-28-15-21(42)16-30(43)32(28)38(50)39(36)51/h3-18H,1-2H3/b44-36-.

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

5,7-difluoro-3-[[5-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]indene-1,2-dione has a molecular weight of 764.86 g/mol, XLogP of 10.08, 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-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]indene-1,2-dione is sourced from PubChem (CID 164759206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).