3-(2,4-dichlorophenyl)-5-[(1E,6E)-7-[3-(2,4-dichlorophenyl)-12-sulfo-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-5-yl]hepta-1,6-dienyl]-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-sulfonic acid

C37H28Cl4N4O8S4 — CID 86295975

About 3-(2,4-dichlorophenyl)-5-[(1E,6E)-7-[3-(2,4-dichlorophenyl)-12-sulfo-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-5-yl]hepta-1,6-dienyl]-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-sulfonic acid

3-(2,4-dichlorophenyl)-5-[(1E,6E)-7-[3-(2,4-dichlorophenyl)-12-sulfo-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-5-yl]hepta-1,6-dienyl]-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-sulfonic acid (PubChem CID 86295975) has the molecular formula C37H28Cl4N4O8S4 and a molecular weight of 926.73 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-5-[(1E,6E)-7-[3-(2,4-dichlorophenyl)-12-sulfo-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-5-yl]hepta-1,6-dienyl]-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-sulfonic acid.

Molecular Properties

• Compound Name: 3-(2,4-dichlorophenyl)-5-[(1E,6E)-7-[3-(2,4-dichlorophenyl)-12-sulfo-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-5-yl]hepta-1,6-dienyl]-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-sulfonic acid
• PubChem CID: 86295975
• Molecular Formula: C37H28Cl4N4O8S4
• Molecular Weight: 926.73 g/mol
• Exact Mass: 923.95
• IUPAC Name: 3-(2,4-dichlorophenyl)-5-[(1E,6E)-7-[3-(2,4-dichlorophenyl)-12-sulfo-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-5-yl]hepta-1,6-dienyl]-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-sulfonic acid
• SMILES: O=S(=O)(O)c1cc2c(s1)-c1c(c(/C=C/CCC/C=C/c3nn(-c4ccc(Cl)cc4Cl)c4c3CCOc3cc(S(=O)(=O)O)sc3-4)nn1-c1ccc(Cl)cc1Cl)CCO2
• InChI: InChI=1S/C37H28Cl4N4O8S4/c38-20-8-10-28(24(40)16-20)44-34-22(12-14-52-30-18-32(54-36(30)34)56(46,47)48)26(42-44)6-4-2-1-3-5-7-27-23-13-15-53-31-19-33(57(49,50)51)55-37(31)35(23)45(43-27)29-11-9-21(39)17-25(29)41/h4-11,16-19H,1-3,12-15H2,(H,46,47,48)(H,49,50,51)/b6-4+,7-5+
• InChIKey: MXDBVULKKJUWRH-YDFGWWAZSA-N
• XLogP: 10.39
• TPSA: 162.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.73
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-5-[(1E,6E)-7-[3-(2,4-dichlorophenyl)-12-sulfo-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-5-yl]hepta-1,6-dienyl]-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-sulfonic acid?

The IUPAC name of 3-(2,4-dichlorophenyl)-5-[(1E,6E)-7-[3-(2,4-dichlorophenyl)-12-sulfo-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-5-yl]hepta-1,6-dienyl]-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-sulfonic acid (CID 86295975) is 3-(2,4-dichlorophenyl)-5-[(1E,6E)-7-[3-(2,4-dichlorophenyl)-12-sulfo-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-5-yl]hepta-1,6-dienyl]-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-sulfonic acid.

What is the SMILES notation for 3-(2,4-dichlorophenyl)-5-[(1E,6E)-7-[3-(2,4-dichlorophenyl)-12-sulfo-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-5-yl]hepta-1,6-dienyl]-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-sulfonic acid?

The canonical SMILES for 3-(2,4-dichlorophenyl)-5-[(1E,6E)-7-[3-(2,4-dichlorophenyl)-12-sulfo-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-5-yl]hepta-1,6-dienyl]-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-sulfonic acid is O=S(=O)(O)c1cc2c(s1)-c1c(c(/C=C/CCC/C=C/c3nn(-c4ccc(Cl)cc4Cl)c4c3CCOc3cc(S(=O)(=O)O)sc3-4)nn1-c1ccc(Cl)cc1Cl)CCO2.

What is the InChIKey of 3-(2,4-dichlorophenyl)-5-[(1E,6E)-7-[3-(2,4-dichlorophenyl)-12-sulfo-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-5-yl]hepta-1,6-dienyl]-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-sulfonic acid?

The InChIKey is MXDBVULKKJUWRH-YDFGWWAZSA-N. The full InChI is InChI=1S/C37H28Cl4N4O8S4/c38-20-8-10-28(24(40)16-20)44-34-22(12-14-52-30-18-32(54-36(30)34)56(46,47)48)26(42-44)6-4-2-1-3-5-7-27-23-13-15-53-31-19-33(57(49,50)51)55-37(31)35(23)45(43-27)29-11-9-21(39)17-25(29)41/h4-11,16-19H,1-3,12-15H2,(H,46,47,48)(H,49,50,51)/b6-4+,7-5+.

What are the key properties of 3-(2,4-dichlorophenyl)-5-[(1E,6E)-7-[3-(2,4-dichlorophenyl)-12-sulfo-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-5-yl]hepta-1,6-dienyl]-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-sulfonic acid?

3-(2,4-dichlorophenyl)-5-[(1E,6E)-7-[3-(2,4-dichlorophenyl)-12-sulfo-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-5-yl]hepta-1,6-dienyl]-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-sulfonic acid has a molecular weight of 926.73 g/mol, XLogP of 10.39, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dichlorophenyl)-5-[(1E,6E)-7-[3-(2,4-dichlorophenyl)-12-sulfo-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-5-yl]hepta-1,6-dienyl]-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-sulfonic acid is sourced from PubChem (CID 86295975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).