(2E)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-3-methyl-1-propylindol-1-ium-2-yl)ethenyl]-2-fluoroinden-1-ylidene]ethylidene]-3-methyl-1-propylindole

C41H46FN2+ — CID 59657113

About (2E)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-3-methyl-1-propylindol-1-ium-2-yl)ethenyl]-2-fluoroinden-1-ylidene]ethylidene]-3-methyl-1-propylindole

(2E)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-3-methyl-1-propylindol-1-ium-2-yl)ethenyl]-2-fluoroinden-1-ylidene]ethylidene]-3-methyl-1-propylindole (PubChem CID 59657113) has the molecular formula C41H46FN2+ and a molecular weight of 585.83 g/mol. Its IUPAC name is (2E)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-3-methyl-1-propylindol-1-ium-2-yl)ethenyl]-2-fluoroinden-1-ylidene]ethylidene]-3-methyl-1-propylindole.

Molecular Properties

• Compound Name: (2E)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-3-methyl-1-propylindol-1-ium-2-yl)ethenyl]-2-fluoroinden-1-ylidene]ethylidene]-3-methyl-1-propylindole
• PubChem CID: 59657113
• Molecular Formula: C41H46FN2+
• Molecular Weight: 585.83 g/mol
• Exact Mass: 585.36
• IUPAC Name: (2E)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-3-methyl-1-propylindol-1-ium-2-yl)ethenyl]-2-fluoroinden-1-ylidene]ethylidene]-3-methyl-1-propylindole
• SMILES: CCCN1/C(=C/C=C2/C(F)=C(/C=C/C3=[N+](CCC)c4ccccc4C3(C)CC)c3ccccc32)C(C)(CC)c2ccccc21
• InChI: InChI=1S/C41H46FN2/c1-7-27-43-35-21-15-13-19-33(35)40(5,9-3)37(43)25-23-31-29-17-11-12-18-30(29)32(39(31)42)24-26-38-41(6,10-4)34-20-14-16-22-36(34)44(38)28-8-2/h11-26H,7-10,27-28H2,1-6H3/q+1
• InChIKey: KZJZFJRTTDMRBR-UHFFFAOYSA-N
• XLogP: 10.68
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.83
LogP ≤ 5	10.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-3-methyl-1-propylindol-1-ium-2-yl)ethenyl]-2-fluoroinden-1-ylidene]ethylidene]-3-methyl-1-propylindole?

The IUPAC name of (2E)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-3-methyl-1-propylindol-1-ium-2-yl)ethenyl]-2-fluoroinden-1-ylidene]ethylidene]-3-methyl-1-propylindole (CID 59657113) is (2E)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-3-methyl-1-propylindol-1-ium-2-yl)ethenyl]-2-fluoroinden-1-ylidene]ethylidene]-3-methyl-1-propylindole.

What is the SMILES notation for (2E)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-3-methyl-1-propylindol-1-ium-2-yl)ethenyl]-2-fluoroinden-1-ylidene]ethylidene]-3-methyl-1-propylindole?

The canonical SMILES for (2E)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-3-methyl-1-propylindol-1-ium-2-yl)ethenyl]-2-fluoroinden-1-ylidene]ethylidene]-3-methyl-1-propylindole is CCCN1/C(=C/C=C2/C(F)=C(/C=C/C3=[N+](CCC)c4ccccc4C3(C)CC)c3ccccc32)C(C)(CC)c2ccccc21.

What is the InChIKey of (2E)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-3-methyl-1-propylindol-1-ium-2-yl)ethenyl]-2-fluoroinden-1-ylidene]ethylidene]-3-methyl-1-propylindole?

The InChIKey is KZJZFJRTTDMRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46FN2/c1-7-27-43-35-21-15-13-19-33(35)40(5,9-3)37(43)25-23-31-29-17-11-12-18-30(29)32(39(31)42)24-26-38-41(6,10-4)34-20-14-16-22-36(34)44(38)28-8-2/h11-26H,7-10,27-28H2,1-6H3/q+1.

What are the key properties of (2E)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-3-methyl-1-propylindol-1-ium-2-yl)ethenyl]-2-fluoroinden-1-ylidene]ethylidene]-3-methyl-1-propylindole?

(2E)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-3-methyl-1-propylindol-1-ium-2-yl)ethenyl]-2-fluoroinden-1-ylidene]ethylidene]-3-methyl-1-propylindole has a molecular weight of 585.83 g/mol, XLogP of 10.68, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-3-methyl-1-propylindol-1-ium-2-yl)ethenyl]-2-fluoroinden-1-ylidene]ethylidene]-3-methyl-1-propylindole is sourced from PubChem (CID 59657113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).