1-[(4-fluorophenyl)methyl]-2-[(Z)-[3-[(Z)-[1-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-sulfonate

C40H34F2N2O8S2 — CID 177470394

About 1-[(4-fluorophenyl)methyl]-2-[(Z)-[3-[(Z)-[1-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-sulfonate

1-[(4-fluorophenyl)methyl]-2-[(Z)-[3-[(Z)-[1-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-sulfonate (PubChem CID 177470394) has the molecular formula C40H34F2N2O8S2 and a molecular weight of 772.85 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-2-[(Z)-[3-[(Z)-[1-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-sulfonate.

Molecular Properties

• Compound Name: 1-[(4-fluorophenyl)methyl]-2-[(Z)-[3-[(Z)-[1-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-sulfonate
• PubChem CID: 177470394
• Molecular Formula: C40H34F2N2O8S2
• Molecular Weight: 772.85 g/mol
• Exact Mass: 772.17
• IUPAC Name: 1-[(4-fluorophenyl)methyl]-2-[(Z)-[3-[(Z)-[1-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-sulfonate
• 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)
• InChIKey: IZFXHNZYSJYUIZ-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 155.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.85
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 1-[(4-fluorophenyl)methyl]-2-[(Z)-[3-[(Z)-[1-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-sulfonate?

The IUPAC name of 1-[(4-fluorophenyl)methyl]-2-[(Z)-[3-[(Z)-[1-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-sulfonate (CID 177470394) is 1-[(4-fluorophenyl)methyl]-2-[(Z)-[3-[(Z)-[1-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-sulfonate.

What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-2-[(Z)-[3-[(Z)-[1-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-sulfonate?

The canonical SMILES for 1-[(4-fluorophenyl)methyl]-2-[(Z)-[3-[(Z)-[1-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-sulfonate 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 1-[(4-fluorophenyl)methyl]-2-[(Z)-[3-[(Z)-[1-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-sulfonate?

The InChIKey is IZFXHNZYSJYUIZ-UHFFFAOYSA-N. 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).

What are the key properties of 1-[(4-fluorophenyl)methyl]-2-[(Z)-[3-[(Z)-[1-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-sulfonate?

1-[(4-fluorophenyl)methyl]-2-[(Z)-[3-[(Z)-[1-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-sulfonate has a molecular weight of 772.85 g/mol, XLogP of 6.90, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-fluorophenyl)methyl]-2-[(Z)-[3-[(Z)-[1-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-sulfonate is sourced from PubChem (CID 177470394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).