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

C39H22F2N6O2S2 — CID 164759195

IUPAC5,6-difluoro-2-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]indene-1,3-dione
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cc4c(cc(N=c5c(=O)c6cc(F)c(F)cc6c5=O)c5nsnc54)c4nsnc34)cc2)cc1
InChIInChI=1S/C39H22F2N6O2S2/c1-19-3-9-22(10-4-19)47(23-11-5-20(2)6-12-23)24-13-7-21(8-14-24)25-15-26-27(34-33(25)43-50-44-34)18-32(36-35(26)45-51-46-36)42-37-38(48)28-16-30(40)31(41)17-29(28)39(37)49/h3-18H,1-2H3
InChIKeyIITIRMZNKXEBAE-UHFFFAOYSA-N
MW708.78 g/mol
LogP8.86
Rot. Bonds5

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

5,6-difluoro-2-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]indene-1,3-dione (PubChem CID 164759195) has the molecular formula C39H22F2N6O2S2 and a molecular weight of 708.78 g/mol. Its IUPAC name is 5,6-difluoro-2-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]indene-1,3-dione.

Molecular Properties

Compound Name5,6-difluoro-2-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]indene-1,3-dione
PubChem CID164759195
Molecular FormulaC39H22F2N6O2S2
Molecular Weight708.78 g/mol
Exact Mass708.12
IUPAC Name5,6-difluoro-2-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]indene-1,3-dione
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cc4c(cc(N=c5c(=O)c6cc(F)c(F)cc6c5=O)c5nsnc54)c4nsnc34)cc2)cc1
InChIInChI=1S/C39H22F2N6O2S2/c1-19-3-9-22(10-4-19)47(23-11-5-20(2)6-12-23)24-13-7-21(8-14-24)25-15-26-27(34-33(25)43-50-44-34)18-32(36-35(26)45-51-46-36)42-37-38(48)28-16-30(40)31(41)17-29(28)39(37)49/h3-18H,1-2H3
InChIKeyIITIRMZNKXEBAE-UHFFFAOYSA-N
XLogP8.86
TPSA101.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.78
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-2-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]indene-1,3-dione?
The IUPAC name of 5,6-difluoro-2-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]indene-1,3-dione (CID 164759195) is 5,6-difluoro-2-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]indene-1,3-dione.
What is the SMILES notation for 5,6-difluoro-2-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]indene-1,3-dione?
The canonical SMILES for 5,6-difluoro-2-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]indene-1,3-dione is Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cc4c(cc(N=c5c(=O)c6cc(F)c(F)cc6c5=O)c5nsnc54)c4nsnc34)cc2)cc1.
What is the InChIKey of 5,6-difluoro-2-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]indene-1,3-dione?
The InChIKey is IITIRMZNKXEBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22F2N6O2S2/c1-19-3-9-22(10-4-19)47(23-11-5-20(2)6-12-23)24-13-7-21(8-14-24)25-15-26-27(34-33(25)43-50-44-34)18-32(36-35(26)45-51-46-36)42-37-38(48)28-16-30(40)31(41)17-29(28)39(37)49/h3-18H,1-2H3.
What are the key properties of 5,6-difluoro-2-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]indene-1,3-dione?
5,6-difluoro-2-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]indene-1,3-dione has a molecular weight of 708.78 g/mol, XLogP of 8.86, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-2-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]indene-1,3-dione is sourced from PubChem (CID 164759195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).