1-(2,4-dichlorophenyl)-3-[(1E,6E)-7-[1-(2,4-dichlorophenyl)-7-sulfo-4,5-dihydrothieno[3,2-g]indazol-3-yl]hepta-1,6-dienyl]-4,5-dihydrothieno[3,2-g]indazole-7-sulfonic acid

C37H28Cl4N4O6S4 — CID 86297772

IUPAC1-(2,4-dichlorophenyl)-3-[(1E,6E)-7-[1-(2,4-dichlorophenyl)-7-sulfo-4,5-dihydrothieno[3,2-g]indazol-3-yl]hepta-1,6-dienyl]-4,5-dihydrothieno[3,2-g]indazole-7-sulfonic acid
SMILESO=S(=O)(O)c1cc2c(s1)-c1c(c(/C=C/CCC/C=C/c3nn(-c4ccc(Cl)cc4Cl)c4c3CCc3cc(S(=O)(=O)O)sc3-4)nn1-c1ccc(Cl)cc1Cl)CC2
InChIInChI=1S/C37H28Cl4N4O6S4/c38-22-10-14-30(26(40)18-22)44-34-24(12-8-20-16-32(52-36(20)34)54(46,47)48)28(42-44)6-4-2-1-3-5-7-29-25-13-9-21-17-33(55(49,50)51)53-37(21)35(25)45(43-29)31-15-11-23(39)19-27(31)41/h4-7,10-11,14-19H,1-3,8-9,12-13H2,(H,46,47,48)(H,49,50,51)/b6-4+,7-5+
InChIKeyYAXNRXIFOINAJW-YDFGWWAZSA-N
MW894.73 g/mol
LogP10.72
Rot. Bonds10

About 1-(2,4-dichlorophenyl)-3-[(1E,6E)-7-[1-(2,4-dichlorophenyl)-7-sulfo-4,5-dihydrothieno[3,2-g]indazol-3-yl]hepta-1,6-dienyl]-4,5-dihydrothieno[3,2-g]indazole-7-sulfonic acid

1-(2,4-dichlorophenyl)-3-[(1E,6E)-7-[1-(2,4-dichlorophenyl)-7-sulfo-4,5-dihydrothieno[3,2-g]indazol-3-yl]hepta-1,6-dienyl]-4,5-dihydrothieno[3,2-g]indazole-7-sulfonic acid (PubChem CID 86297772) has the molecular formula C37H28Cl4N4O6S4 and a molecular weight of 894.73 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-[(1E,6E)-7-[1-(2,4-dichlorophenyl)-7-sulfo-4,5-dihydrothieno[3,2-g]indazol-3-yl]hepta-1,6-dienyl]-4,5-dihydrothieno[3,2-g]indazole-7-sulfonic acid.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-[(1E,6E)-7-[1-(2,4-dichlorophenyl)-7-sulfo-4,5-dihydrothieno[3,2-g]indazol-3-yl]hepta-1,6-dienyl]-4,5-dihydrothieno[3,2-g]indazole-7-sulfonic acid
PubChem CID86297772
Molecular FormulaC37H28Cl4N4O6S4
Molecular Weight894.73 g/mol
Exact Mass891.96
IUPAC Name1-(2,4-dichlorophenyl)-3-[(1E,6E)-7-[1-(2,4-dichlorophenyl)-7-sulfo-4,5-dihydrothieno[3,2-g]indazol-3-yl]hepta-1,6-dienyl]-4,5-dihydrothieno[3,2-g]indazole-7-sulfonic acid
SMILESO=S(=O)(O)c1cc2c(s1)-c1c(c(/C=C/CCC/C=C/c3nn(-c4ccc(Cl)cc4Cl)c4c3CCc3cc(S(=O)(=O)O)sc3-4)nn1-c1ccc(Cl)cc1Cl)CC2
InChIInChI=1S/C37H28Cl4N4O6S4/c38-22-10-14-30(26(40)18-22)44-34-24(12-8-20-16-32(52-36(20)34)54(46,47)48)28(42-44)6-4-2-1-3-5-7-29-25-13-9-21-17-33(55(49,50)51)53-37(21)35(25)45(43-29)31-15-11-23(39)19-27(31)41/h4-7,10-11,14-19H,1-3,8-9,12-13H2,(H,46,47,48)(H,49,50,51)/b6-4+,7-5+
InChIKeyYAXNRXIFOINAJW-YDFGWWAZSA-N
XLogP10.72
TPSA144.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.73
LogP ≤ 510.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-(2,4-dichlorophenyl)-3-[(1E,6E)-7-[1-(2,4-dichlorophenyl)-7-sulfo-4,5-dihydrothieno[3,2-g]indazol-3-yl]hepta-1,6-dienyl]-4,5-dihydrothieno[3,2-g]indazole-7-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-[(1E,6E)-7-[1-(2,4-dichlorophenyl)-7-sulfo-4,5-dihydrothieno[3,2-g]indazol-3-yl]hepta-1,6-dienyl]-4,5-dihydrothieno[3,2-g]indazole-7-sulfonic acid?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-[(1E,6E)-7-[1-(2,4-dichlorophenyl)-7-sulfo-4,5-dihydrothieno[3,2-g]indazol-3-yl]hepta-1,6-dienyl]-4,5-dihydrothieno[3,2-g]indazole-7-sulfonic acid (CID 86297772) is 1-(2,4-dichlorophenyl)-3-[(1E,6E)-7-[1-(2,4-dichlorophenyl)-7-sulfo-4,5-dihydrothieno[3,2-g]indazol-3-yl]hepta-1,6-dienyl]-4,5-dihydrothieno[3,2-g]indazole-7-sulfonic acid.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-[(1E,6E)-7-[1-(2,4-dichlorophenyl)-7-sulfo-4,5-dihydrothieno[3,2-g]indazol-3-yl]hepta-1,6-dienyl]-4,5-dihydrothieno[3,2-g]indazole-7-sulfonic acid?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-[(1E,6E)-7-[1-(2,4-dichlorophenyl)-7-sulfo-4,5-dihydrothieno[3,2-g]indazol-3-yl]hepta-1,6-dienyl]-4,5-dihydrothieno[3,2-g]indazole-7-sulfonic acid is O=S(=O)(O)c1cc2c(s1)-c1c(c(/C=C/CCC/C=C/c3nn(-c4ccc(Cl)cc4Cl)c4c3CCc3cc(S(=O)(=O)O)sc3-4)nn1-c1ccc(Cl)cc1Cl)CC2.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-[(1E,6E)-7-[1-(2,4-dichlorophenyl)-7-sulfo-4,5-dihydrothieno[3,2-g]indazol-3-yl]hepta-1,6-dienyl]-4,5-dihydrothieno[3,2-g]indazole-7-sulfonic acid?
The InChIKey is YAXNRXIFOINAJW-YDFGWWAZSA-N. The full InChI is InChI=1S/C37H28Cl4N4O6S4/c38-22-10-14-30(26(40)18-22)44-34-24(12-8-20-16-32(52-36(20)34)54(46,47)48)28(42-44)6-4-2-1-3-5-7-29-25-13-9-21-17-33(55(49,50)51)53-37(21)35(25)45(43-29)31-15-11-23(39)19-27(31)41/h4-7,10-11,14-19H,1-3,8-9,12-13H2,(H,46,47,48)(H,49,50,51)/b6-4+,7-5+.
What are the key properties of 1-(2,4-dichlorophenyl)-3-[(1E,6E)-7-[1-(2,4-dichlorophenyl)-7-sulfo-4,5-dihydrothieno[3,2-g]indazol-3-yl]hepta-1,6-dienyl]-4,5-dihydrothieno[3,2-g]indazole-7-sulfonic acid?
1-(2,4-dichlorophenyl)-3-[(1E,6E)-7-[1-(2,4-dichlorophenyl)-7-sulfo-4,5-dihydrothieno[3,2-g]indazol-3-yl]hepta-1,6-dienyl]-4,5-dihydrothieno[3,2-g]indazole-7-sulfonic acid has a molecular weight of 894.73 g/mol, XLogP of 10.72, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-[(1E,6E)-7-[1-(2,4-dichlorophenyl)-7-sulfo-4,5-dihydrothieno[3,2-g]indazol-3-yl]hepta-1,6-dienyl]-4,5-dihydrothieno[3,2-g]indazole-7-sulfonic acid is sourced from PubChem (CID 86297772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).