5,6-difluoro-2-[[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-1,3-dione

C41H22F2N6O2S3 — CID 164759246

About 5,6-difluoro-2-[[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-1,3-dione

5,6-difluoro-2-[[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-1,3-dione (PubChem CID 164759246) has the molecular formula C41H22F2N6O2S3 and a molecular weight of 764.86 g/mol. Its IUPAC name is 5,6-difluoro-2-[[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-1,3-dione.

Molecular Properties

• Compound Name: 5,6-difluoro-2-[[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-1,3-dione
• PubChem CID: 164759246
• Molecular Formula: C41H22F2N6O2S3
• Molecular Weight: 764.86 g/mol
• Exact Mass: 764.09
• IUPAC Name: 5,6-difluoro-2-[[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-1,3-dione
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2sc(-c3cc4c(cc(N=c5c(=O)c6cc(F)c(F)cc6c5=O)c5nsnc54)c4nsnc34)c3ccccc23)cc1
• InChI: InChI=1S/C41H22F2N6O2S3/c1-19-7-11-21(12-8-19)49(22-13-9-20(2)10-14-22)41-24-6-4-3-5-23(24)40(52-41)29-15-25-26(33-35(29)47-53-45-33)18-32(36-34(25)46-54-48-36)44-37-38(50)27-16-30(42)31(43)17-28(27)39(37)51/h3-18H,1-2H3
• InChIKey: OQAWJBXJFBVGFD-UHFFFAOYSA-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

Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-2-[[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-1,3-dione?

The IUPAC name of 5,6-difluoro-2-[[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-1,3-dione (CID 164759246) is 5,6-difluoro-2-[[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-1,3-dione.

What is the SMILES notation for 5,6-difluoro-2-[[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-1,3-dione?

The canonical SMILES for 5,6-difluoro-2-[[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-1,3-dione is Cc1ccc(N(c2ccc(C)cc2)c2sc(-c3cc4c(cc(N=c5c(=O)c6cc(F)c(F)cc6c5=O)c5nsnc54)c4nsnc34)c3ccccc23)cc1.

What is the InChIKey of 5,6-difluoro-2-[[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-1,3-dione?

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

What are the key properties of 5,6-difluoro-2-[[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-1,3-dione?

5,6-difluoro-2-[[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-1,3-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 5,6-difluoro-2-[[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-1,3-dione is sourced from PubChem (CID 164759246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).