3-(2,4-dichlorophenyl)-5-[7-[3-(2,4-dichlorophenyl)-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

C33H20Cl4N4O5S3 — CID 123677038

About 3-(2,4-dichlorophenyl)-5-[7-[3-(2,4-dichlorophenyl)-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-[7-[3-(2,4-dichlorophenyl)-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 123677038) has the molecular formula C33H20Cl4N4O5S3 and a molecular weight of 790.56 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-5-[7-[3-(2,4-dichlorophenyl)-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-[7-[3-(2,4-dichlorophenyl)-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: 123677038
• Molecular Formula: C33H20Cl4N4O5S3
• Molecular Weight: 790.56 g/mol
• Exact Mass: 787.93
• IUPAC Name: 3-(2,4-dichlorophenyl)-5-[7-[3-(2,4-dichlorophenyl)-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=CCCCC=Cc4nn(-c5ccc(Cl)cc5Cl)c5c4oc4ccsc45)nn(-c4ccc(Cl)cc4Cl)c3c2s1
• InChI: InChI=1S/C33H20Cl4N4O5S3/c34-17-8-10-23(19(36)14-17)40-28-30(45-25-12-13-47-32(25)28)21(38-40)6-4-2-1-3-5-7-22-31-29(33-26(46-31)16-27(48-33)49(42,43)44)41(39-22)24-11-9-18(35)15-20(24)37/h4-16H,1-3H2,(H,42,43,44)
• InChIKey: SLSJWPNLGHVQTF-UHFFFAOYSA-N
• XLogP: 11.74
• TPSA: 116.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.56
LogP ≤ 5	11.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[7-[3-(2,4-dichlorophenyl)-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-[7-[3-(2,4-dichlorophenyl)-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 123677038) is 3-(2,4-dichlorophenyl)-5-[7-[3-(2,4-dichlorophenyl)-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-[7-[3-(2,4-dichlorophenyl)-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-[7-[3-(2,4-dichlorophenyl)-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=CCCCC=Cc4nn(-c5ccc(Cl)cc5Cl)c5c4oc4ccsc45)nn(-c4ccc(Cl)cc4Cl)c3c2s1.

What is the InChIKey of 3-(2,4-dichlorophenyl)-5-[7-[3-(2,4-dichlorophenyl)-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 SLSJWPNLGHVQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20Cl4N4O5S3/c34-17-8-10-23(19(36)14-17)40-28-30(45-25-12-13-47-32(25)28)21(38-40)6-4-2-1-3-5-7-22-31-29(33-26(46-31)16-27(48-33)49(42,43)44)41(39-22)24-11-9-18(35)15-20(24)37/h4-16H,1-3H2,(H,42,43,44).

What are the key properties of 3-(2,4-dichlorophenyl)-5-[7-[3-(2,4-dichlorophenyl)-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-[7-[3-(2,4-dichlorophenyl)-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 790.56 g/mol, XLogP of 11.74, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dichlorophenyl)-5-[7-[3-(2,4-dichlorophenyl)-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 123677038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).