3-[[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-1,2-dione

C39H30N6O2S2 — CID 165041868

IUPAC3-[[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-1,2-dione
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cc4c(cc(/N=C5\C(=O)C(=O)C6CCCCC56)c5nsnc54)c4nsnc34)cc2)cc1
InChIInChI=1S/C39H30N6O2S2/c1-21-7-13-24(14-8-21)45(25-15-9-22(2)10-16-25)26-17-11-23(12-18-26)29-19-30-31(34-33(29)41-48-42-34)20-32(37-35(30)43-49-44-37)40-36-27-5-3-4-6-28(27)38(46)39(36)47/h7-20,27-28H,3-6H2,1-2H3/b40-36-
InChIKeyXAFFAVRXEOCZAK-NJMFHTGSSA-N
MW678.84 g/mol
LogP9.63
Rot. Bonds5

About 3-[[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-1,2-dione

3-[[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-1,2-dione (PubChem CID 165041868) has the molecular formula C39H30N6O2S2 and a molecular weight of 678.84 g/mol. Its IUPAC name is 3-[[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-1,2-dione.

Molecular Properties

Compound Name3-[[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-1,2-dione
PubChem CID165041868
Molecular FormulaC39H30N6O2S2
Molecular Weight678.84 g/mol
Exact Mass678.19
IUPAC Name3-[[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-1,2-dione
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cc4c(cc(/N=C5\C(=O)C(=O)C6CCCCC56)c5nsnc54)c4nsnc34)cc2)cc1
InChIInChI=1S/C39H30N6O2S2/c1-21-7-13-24(14-8-21)45(25-15-9-22(2)10-16-25)26-17-11-23(12-18-26)29-19-30-31(34-33(29)41-48-42-34)20-32(37-35(30)43-49-44-37)40-36-27-5-3-4-6-28(27)38(46)39(36)47/h7-20,27-28H,3-6H2,1-2H3/b40-36-
InChIKeyXAFFAVRXEOCZAK-NJMFHTGSSA-N
XLogP9.63
TPSA101.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.84
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[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-1,2-dione?
The IUPAC name of 3-[[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-1,2-dione (CID 165041868) is 3-[[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-1,2-dione.
What is the SMILES notation for 3-[[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-1,2-dione?
The canonical SMILES for 3-[[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-1,2-dione is Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cc4c(cc(/N=C5\C(=O)C(=O)C6CCCCC56)c5nsnc54)c4nsnc34)cc2)cc1.
What is the InChIKey of 3-[[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-1,2-dione?
The InChIKey is XAFFAVRXEOCZAK-NJMFHTGSSA-N. The full InChI is InChI=1S/C39H30N6O2S2/c1-21-7-13-24(14-8-21)45(25-15-9-22(2)10-16-25)26-17-11-23(12-18-26)29-19-30-31(34-33(29)41-48-42-34)20-32(37-35(30)43-49-44-37)40-36-27-5-3-4-6-28(27)38(46)39(36)47/h7-20,27-28H,3-6H2,1-2H3/b40-36-.
What are the key properties of 3-[[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-1,2-dione?
3-[[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-1,2-dione has a molecular weight of 678.84 g/mol, XLogP of 9.63, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[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-1,2-dione is sourced from PubChem (CID 165041868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).