3-(2,4-dichlorophenyl)-5-[(Z)-5-[[(Z)-5-[3-(2,4-dichlorophenyl)-12-sulfo-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-5-yl]-5-fluoropent-4-enyl]-methylamino]-1-fluoropent-1-enyl]-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-sulfonic acid

C43H39Cl4F2N5O6S4 — CID 86297775

About 3-(2,4-dichlorophenyl)-5-[(Z)-5-[[(Z)-5-[3-(2,4-dichlorophenyl)-12-sulfo-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-5-yl]-5-fluoropent-4-enyl]-methylamino]-1-fluoropent-1-enyl]-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-[(Z)-5-[[(Z)-5-[3-(2,4-dichlorophenyl)-12-sulfo-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-5-yl]-5-fluoropent-4-enyl]-methylamino]-1-fluoropent-1-enyl]-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-sulfonic acid (PubChem CID 86297775) has the molecular formula C43H39Cl4F2N5O6S4 and a molecular weight of 1029.89 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-5-[(Z)-5-[[(Z)-5-[3-(2,4-dichlorophenyl)-12-sulfo-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-5-yl]-5-fluoropent-4-enyl]-methylamino]-1-fluoropent-1-enyl]-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-[(Z)-5-[[(Z)-5-[3-(2,4-dichlorophenyl)-12-sulfo-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-5-yl]-5-fluoropent-4-enyl]-methylamino]-1-fluoropent-1-enyl]-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-sulfonic acid
• PubChem CID: 86297775
• Molecular Formula: C43H39Cl4F2N5O6S4
• Molecular Weight: 1029.89 g/mol
• Exact Mass: 1027.05
• IUPAC Name: 3-(2,4-dichlorophenyl)-5-[(Z)-5-[[(Z)-5-[3-(2,4-dichlorophenyl)-12-sulfo-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-5-yl]-5-fluoropent-4-enyl]-methylamino]-1-fluoropent-1-enyl]-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-sulfonic acid
• SMILES: CN(CCC/C=C(\F)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1cc(S(=O)(=O)O)sc1-2)CCC/C=C(\F)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1cc(S(=O)(=O)O)sc1-2
• InChI: InChI=1S/C43H39Cl4F2N5O6S4/c1-52(18-4-2-12-32(48)38-28-10-6-8-24-20-36(63(55,56)57)61-42(24)40(28)53(50-38)34-16-14-26(44)22-30(34)46)19-5-3-13-33(49)39-29-11-7-9-25-21-37(64(58,59)60)62-43(25)41(29)54(51-39)35-17-15-27(45)23-31(35)47/h12-17,20-23H,2-11,18-19H2,1H3,(H,55,56,57)(H,58,59,60)/b32-12-,33-13-
• InChIKey: XDEKJWOXMGYUHA-PSOVJKKKSA-N
• XLogP: 12.41
• TPSA: 147.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1029.89
LogP ≤ 5	12.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[(Z)-5-[[(Z)-5-[3-(2,4-dichlorophenyl)-12-sulfo-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-5-yl]-5-fluoropent-4-enyl]-methylamino]-1-fluoropent-1-enyl]-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-[(Z)-5-[[(Z)-5-[3-(2,4-dichlorophenyl)-12-sulfo-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-5-yl]-5-fluoropent-4-enyl]-methylamino]-1-fluoropent-1-enyl]-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-sulfonic acid (CID 86297775) is 3-(2,4-dichlorophenyl)-5-[(Z)-5-[[(Z)-5-[3-(2,4-dichlorophenyl)-12-sulfo-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-5-yl]-5-fluoropent-4-enyl]-methylamino]-1-fluoropent-1-enyl]-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-[(Z)-5-[[(Z)-5-[3-(2,4-dichlorophenyl)-12-sulfo-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-5-yl]-5-fluoropent-4-enyl]-methylamino]-1-fluoropent-1-enyl]-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-[(Z)-5-[[(Z)-5-[3-(2,4-dichlorophenyl)-12-sulfo-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-5-yl]-5-fluoropent-4-enyl]-methylamino]-1-fluoropent-1-enyl]-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-sulfonic acid is CN(CCC/C=C(\F)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1cc(S(=O)(=O)O)sc1-2)CCC/C=C(\F)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1cc(S(=O)(=O)O)sc1-2.

What is the InChIKey of 3-(2,4-dichlorophenyl)-5-[(Z)-5-[[(Z)-5-[3-(2,4-dichlorophenyl)-12-sulfo-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-5-yl]-5-fluoropent-4-enyl]-methylamino]-1-fluoropent-1-enyl]-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-sulfonic acid?

The InChIKey is XDEKJWOXMGYUHA-PSOVJKKKSA-N. The full InChI is InChI=1S/C43H39Cl4F2N5O6S4/c1-52(18-4-2-12-32(48)38-28-10-6-8-24-20-36(63(55,56)57)61-42(24)40(28)53(50-38)34-16-14-26(44)22-30(34)46)19-5-3-13-33(49)39-29-11-7-9-25-21-37(64(58,59)60)62-43(25)41(29)54(51-39)35-17-15-27(45)23-31(35)47/h12-17,20-23H,2-11,18-19H2,1H3,(H,55,56,57)(H,58,59,60)/b32-12-,33-13-.

What are the key properties of 3-(2,4-dichlorophenyl)-5-[(Z)-5-[[(Z)-5-[3-(2,4-dichlorophenyl)-12-sulfo-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-5-yl]-5-fluoropent-4-enyl]-methylamino]-1-fluoropent-1-enyl]-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-[(Z)-5-[[(Z)-5-[3-(2,4-dichlorophenyl)-12-sulfo-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-5-yl]-5-fluoropent-4-enyl]-methylamino]-1-fluoropent-1-enyl]-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 1029.89 g/mol, XLogP of 12.41, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dichlorophenyl)-5-[(Z)-5-[[(Z)-5-[3-(2,4-dichlorophenyl)-12-sulfo-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-5-yl]-5-fluoropent-4-enyl]-methylamino]-1-fluoropent-1-enyl]-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 86297775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).