(2Z)-1-[(4-fluorophenyl)methyl]-2-[[(3Z)-3-[[1-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonic acid

C40H35F2N2O8S2+ — CID 177470395

About (2Z)-1-[(4-fluorophenyl)methyl]-2-[[(3Z)-3-[[1-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonic acid

(2Z)-1-[(4-fluorophenyl)methyl]-2-[[(3Z)-3-[[1-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonic acid (PubChem CID 177470395) has the molecular formula C40H35F2N2O8S2+ and a molecular weight of 773.86 g/mol. Its IUPAC name is (2Z)-1-[(4-fluorophenyl)methyl]-2-[[(3Z)-3-[[1-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2Z)-1-[(4-fluorophenyl)methyl]-2-[[(3Z)-3-[[1-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonic acid
• PubChem CID: 177470395
• Molecular Formula: C40H35F2N2O8S2+
• Molecular Weight: 773.86 g/mol
• Exact Mass: 773.18
• IUPAC Name: (2Z)-1-[(4-fluorophenyl)methyl]-2-[[(3Z)-3-[[1-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonic acid
• SMILES: CC1(C)C(/C=C2\C(=O)C(/C=C3\N(Cc4ccc(F)cc4)c4ccc(S(=O)(=O)O)cc4C3(C)C)=C2O)=[N+](Cc2ccc(F)cc2)c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C40H34F2N2O8S2/c1-39(2)31-17-27(53(47,48)49)13-15-33(31)43(21-23-5-9-25(41)10-6-23)35(39)19-29-37(45)30(38(29)46)20-36-40(3,4)32-18-28(54(50,51)52)14-16-34(32)44(36)22-24-7-11-26(42)12-8-24/h5-20H,21-22H2,1-4H3,(H2-,45,46,47,48,49,50,51,52)/p+1
• InChIKey: IZFXHNZYSJYUIZ-UHFFFAOYSA-O
• XLogP: 7.24
• TPSA: 152.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.86
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-1-[(4-fluorophenyl)methyl]-2-[[(3Z)-3-[[1-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonic acid?

The IUPAC name of (2Z)-1-[(4-fluorophenyl)methyl]-2-[[(3Z)-3-[[1-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonic acid (CID 177470395) is (2Z)-1-[(4-fluorophenyl)methyl]-2-[[(3Z)-3-[[1-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonic acid.

What is the SMILES notation for (2Z)-1-[(4-fluorophenyl)methyl]-2-[[(3Z)-3-[[1-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonic acid?

The canonical SMILES for (2Z)-1-[(4-fluorophenyl)methyl]-2-[[(3Z)-3-[[1-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonic acid is CC1(C)C(/C=C2\C(=O)C(/C=C3\N(Cc4ccc(F)cc4)c4ccc(S(=O)(=O)O)cc4C3(C)C)=C2O)=[N+](Cc2ccc(F)cc2)c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of (2Z)-1-[(4-fluorophenyl)methyl]-2-[[(3Z)-3-[[1-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonic acid?

The InChIKey is IZFXHNZYSJYUIZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H34F2N2O8S2/c1-39(2)31-17-27(53(47,48)49)13-15-33(31)43(21-23-5-9-25(41)10-6-23)35(39)19-29-37(45)30(38(29)46)20-36-40(3,4)32-18-28(54(50,51)52)14-16-34(32)44(36)22-24-7-11-26(42)12-8-24/h5-20H,21-22H2,1-4H3,(H2-,45,46,47,48,49,50,51,52)/p+1.

What are the key properties of (2Z)-1-[(4-fluorophenyl)methyl]-2-[[(3Z)-3-[[1-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonic acid?

(2Z)-1-[(4-fluorophenyl)methyl]-2-[[(3Z)-3-[[1-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonic acid has a molecular weight of 773.86 g/mol, XLogP of 7.24, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-1-[(4-fluorophenyl)methyl]-2-[[(3Z)-3-[[1-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonic acid is sourced from PubChem (CID 177470395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).