3-(2,4-dichlorophenyl)-5-[(1E,6E)-7-[3-(2,4-dichlorophenyl)-10-sulfo-7-oxa-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-5-yl]hepta-1,6-dienyl]-7-oxa-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-sulfonic acid

C33H20Cl4N4O8S4 — CID 86295548

About 3-(2,4-dichlorophenyl)-5-[(1E,6E)-7-[3-(2,4-dichlorophenyl)-10-sulfo-7-oxa-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-5-yl]hepta-1,6-dienyl]-7-oxa-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-sulfonic acid

3-(2,4-dichlorophenyl)-5-[(1E,6E)-7-[3-(2,4-dichlorophenyl)-10-sulfo-7-oxa-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-5-yl]hepta-1,6-dienyl]-7-oxa-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-sulfonic acid (PubChem CID 86295548) has the molecular formula C33H20Cl4N4O8S4 and a molecular weight of 870.62 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-5-[(1E,6E)-7-[3-(2,4-dichlorophenyl)-10-sulfo-7-oxa-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-5-yl]hepta-1,6-dienyl]-7-oxa-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-sulfonic acid.

Molecular Properties

• Compound Name: 3-(2,4-dichlorophenyl)-5-[(1E,6E)-7-[3-(2,4-dichlorophenyl)-10-sulfo-7-oxa-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-5-yl]hepta-1,6-dienyl]-7-oxa-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-sulfonic acid
• PubChem CID: 86295548
• Molecular Formula: C33H20Cl4N4O8S4
• Molecular Weight: 870.62 g/mol
• Exact Mass: 867.89
• IUPAC Name: 3-(2,4-dichlorophenyl)-5-[(1E,6E)-7-[3-(2,4-dichlorophenyl)-10-sulfo-7-oxa-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-5-yl]hepta-1,6-dienyl]-7-oxa-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-sulfonic acid
• SMILES: O=S(=O)(O)c1cc2oc3c(/C=C/CCC/C=C/c4nn(-c5ccc(Cl)cc5Cl)c5c4oc4cc(S(=O)(=O)O)sc45)nn(-c4ccc(Cl)cc4Cl)c3c2s1
• InChI: InChI=1S/C33H20Cl4N4O8S4/c34-16-8-10-22(18(36)12-16)40-28-30(48-24-14-26(50-32(24)28)52(42,43)44)20(38-40)6-4-2-1-3-5-7-21-31-29(33-25(49-31)15-27(51-33)53(45,46)47)41(39-21)23-11-9-17(35)13-19(23)37/h4-15H,1-3H2,(H,42,43,44)(H,45,46,47)/b6-4+,7-5+
• InChIKey: MSGYYVPSGITHRG-YDFGWWAZSA-N
• XLogP: 10.98
• TPSA: 170.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.62
LogP ≤ 5	10.98
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)-10-sulfo-7-oxa-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-5-yl]hepta-1,6-dienyl]-7-oxa-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-sulfonic acid?

The IUPAC name of 3-(2,4-dichlorophenyl)-5-[(1E,6E)-7-[3-(2,4-dichlorophenyl)-10-sulfo-7-oxa-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-5-yl]hepta-1,6-dienyl]-7-oxa-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-sulfonic acid (CID 86295548) is 3-(2,4-dichlorophenyl)-5-[(1E,6E)-7-[3-(2,4-dichlorophenyl)-10-sulfo-7-oxa-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-5-yl]hepta-1,6-dienyl]-7-oxa-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-sulfonic acid.

What is the SMILES notation for 3-(2,4-dichlorophenyl)-5-[(1E,6E)-7-[3-(2,4-dichlorophenyl)-10-sulfo-7-oxa-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-5-yl]hepta-1,6-dienyl]-7-oxa-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-sulfonic acid?

The canonical SMILES for 3-(2,4-dichlorophenyl)-5-[(1E,6E)-7-[3-(2,4-dichlorophenyl)-10-sulfo-7-oxa-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-5-yl]hepta-1,6-dienyl]-7-oxa-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-sulfonic acid is O=S(=O)(O)c1cc2oc3c(/C=C/CCC/C=C/c4nn(-c5ccc(Cl)cc5Cl)c5c4oc4cc(S(=O)(=O)O)sc45)nn(-c4ccc(Cl)cc4Cl)c3c2s1.

What is the InChIKey of 3-(2,4-dichlorophenyl)-5-[(1E,6E)-7-[3-(2,4-dichlorophenyl)-10-sulfo-7-oxa-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-5-yl]hepta-1,6-dienyl]-7-oxa-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-sulfonic acid?

The InChIKey is MSGYYVPSGITHRG-YDFGWWAZSA-N. The full InChI is InChI=1S/C33H20Cl4N4O8S4/c34-16-8-10-22(18(36)12-16)40-28-30(48-24-14-26(50-32(24)28)52(42,43)44)20(38-40)6-4-2-1-3-5-7-21-31-29(33-25(49-31)15-27(51-33)53(45,46)47)41(39-21)23-11-9-17(35)13-19(23)37/h4-15H,1-3H2,(H,42,43,44)(H,45,46,47)/b6-4+,7-5+.

What are the key properties of 3-(2,4-dichlorophenyl)-5-[(1E,6E)-7-[3-(2,4-dichlorophenyl)-10-sulfo-7-oxa-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-5-yl]hepta-1,6-dienyl]-7-oxa-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-sulfonic acid?

3-(2,4-dichlorophenyl)-5-[(1E,6E)-7-[3-(2,4-dichlorophenyl)-10-sulfo-7-oxa-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-5-yl]hepta-1,6-dienyl]-7-oxa-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-sulfonic acid has a molecular weight of 870.62 g/mol, XLogP of 10.98, 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)-10-sulfo-7-oxa-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-5-yl]hepta-1,6-dienyl]-7-oxa-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-sulfonic acid is sourced from PubChem (CID 86295548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).