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

C39H28F2N6O2S2 — CID 164949290

IUPAC5,6-difluoro-2-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-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/C39H28F2N6O2S2/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/h3-15,18,28-31H,16-17H2,1-2H3
InChIKeyDSFXRLFODWDTEG-UHFFFAOYSA-N
MW714.82 g/mol
LogP9.53
Rot. Bonds5

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

5,6-difluoro-2-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione (PubChem CID 164949290) has the molecular formula C39H28F2N6O2S2 and a molecular weight of 714.82 g/mol. Its IUPAC name is 5,6-difluoro-2-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione.

Molecular Properties

Compound Name5,6-difluoro-2-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione
PubChem CID164949290
Molecular FormulaC39H28F2N6O2S2
Molecular Weight714.82 g/mol
Exact Mass714.17
IUPAC Name5,6-difluoro-2-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-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/C39H28F2N6O2S2/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/h3-15,18,28-31H,16-17H2,1-2H3
InChIKeyDSFXRLFODWDTEG-UHFFFAOYSA-N
XLogP9.53
TPSA101.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.82
LogP ≤ 59.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5,6-difluoro-2-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-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[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione?
The IUPAC name of 5,6-difluoro-2-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione (CID 164949290) is 5,6-difluoro-2-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-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[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione?
The canonical SMILES for 5,6-difluoro-2-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-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[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione?
The InChIKey is DSFXRLFODWDTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28F2N6O2S2/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/h3-15,18,28-31H,16-17H2,1-2H3.
What are the key properties of 5,6-difluoro-2-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione?
5,6-difluoro-2-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione has a molecular weight of 714.82 g/mol, XLogP of 9.53, 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[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione is sourced from PubChem (CID 164949290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).