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

C39H22F2N6O2S2 — CID 164758888

IUPAC5,7-difluoro-3-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]indene-1,2-dione
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cc4c(cc(/N=c5\c(=O)c(=O)c6c(F)cc(F)cc56)c5nsnc54)c4nsnc34)cc2)cc1
InChIInChI=1S/C39H22F2N6O2S2/c1-19-3-9-23(10-4-19)47(24-11-5-20(2)6-12-24)25-13-7-21(8-14-25)26-17-27-28(34-33(26)43-50-44-34)18-31(37-35(27)45-51-46-37)42-36-29-15-22(40)16-30(41)32(29)38(48)39(36)49/h3-18H,1-2H3/b42-36-
InChIKeyJXEDBPNLRPSFQF-HCXVLTECSA-N
MW708.78 g/mol
LogP8.86
Rot. Bonds5

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

5,7-difluoro-3-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]indene-1,2-dione (PubChem CID 164758888) has the molecular formula C39H22F2N6O2S2 and a molecular weight of 708.78 g/mol. Its IUPAC name is 5,7-difluoro-3-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]indene-1,2-dione.

Molecular Properties

Compound Name5,7-difluoro-3-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]indene-1,2-dione
PubChem CID164758888
Molecular FormulaC39H22F2N6O2S2
Molecular Weight708.78 g/mol
Exact Mass708.12
IUPAC Name5,7-difluoro-3-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]indene-1,2-dione
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cc4c(cc(/N=c5\c(=O)c(=O)c6c(F)cc(F)cc56)c5nsnc54)c4nsnc34)cc2)cc1
InChIInChI=1S/C39H22F2N6O2S2/c1-19-3-9-23(10-4-19)47(24-11-5-20(2)6-12-24)25-13-7-21(8-14-25)26-17-27-28(34-33(26)43-50-44-34)18-31(37-35(27)45-51-46-37)42-36-29-15-22(40)16-30(41)32(29)38(48)39(36)49/h3-18H,1-2H3/b42-36-
InChIKeyJXEDBPNLRPSFQF-HCXVLTECSA-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

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-3-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]indene-1,2-dione?
The IUPAC name of 5,7-difluoro-3-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]indene-1,2-dione (CID 164758888) is 5,7-difluoro-3-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]indene-1,2-dione.
What is the SMILES notation for 5,7-difluoro-3-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]indene-1,2-dione?
The canonical SMILES for 5,7-difluoro-3-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]indene-1,2-dione is Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cc4c(cc(/N=c5\c(=O)c(=O)c6c(F)cc(F)cc56)c5nsnc54)c4nsnc34)cc2)cc1.
What is the InChIKey of 5,7-difluoro-3-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]indene-1,2-dione?
The InChIKey is JXEDBPNLRPSFQF-HCXVLTECSA-N. The full InChI is InChI=1S/C39H22F2N6O2S2/c1-19-3-9-23(10-4-19)47(24-11-5-20(2)6-12-24)25-13-7-21(8-14-25)26-17-27-28(34-33(26)43-50-44-34)18-31(37-35(27)45-51-46-37)42-36-29-15-22(40)16-30(41)32(29)38(48)39(36)49/h3-18H,1-2H3/b42-36-.
What are the key properties of 5,7-difluoro-3-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]indene-1,2-dione?
5,7-difluoro-3-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]indene-1,2-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 5,7-difluoro-3-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]indene-1,2-dione is sourced from PubChem (CID 164758888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).