2-[(E)-2-[(3E)-3-[(2E)-2-(5-fluoro-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2-(4-methylphenoxy)cyclohexen-1-yl]ethenyl]-1,3,3,5-tetramethylindol-1-ium

C44H52FN2O+ — CID 59266335

About 2-[(E)-2-[(3E)-3-[(2E)-2-(5-fluoro-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2-(4-methylphenoxy)cyclohexen-1-yl]ethenyl]-1,3,3,5-tetramethylindol-1-ium

2-[(E)-2-[(3E)-3-[(2E)-2-(5-fluoro-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2-(4-methylphenoxy)cyclohexen-1-yl]ethenyl]-1,3,3,5-tetramethylindol-1-ium (PubChem CID 59266335) has the molecular formula C44H52FN2O+ and a molecular weight of 643.91 g/mol. Its IUPAC name is 2-[(E)-2-[(3E)-3-[(2E)-2-(5-fluoro-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2-(4-methylphenoxy)cyclohexen-1-yl]ethenyl]-1,3,3,5-tetramethylindol-1-ium.

Molecular Properties

• Compound Name: 2-[(E)-2-[(3E)-3-[(2E)-2-(5-fluoro-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2-(4-methylphenoxy)cyclohexen-1-yl]ethenyl]-1,3,3,5-tetramethylindol-1-ium
• PubChem CID: 59266335
• Molecular Formula: C44H52FN2O+
• Molecular Weight: 643.91 g/mol
• Exact Mass: 643.41
• IUPAC Name: 2-[(E)-2-[(3E)-3-[(2E)-2-(5-fluoro-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2-(4-methylphenoxy)cyclohexen-1-yl]ethenyl]-1,3,3,5-tetramethylindol-1-ium
• SMILES: CCCCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccc(C)cc4C3(C)C)=C2Oc2ccc(C)cc2)C(C)(C)c2cc(F)ccc21
• InChI: InChI=1S/C44H52FN2O/c1-9-10-11-27-47-39-24-20-34(45)29-37(39)44(6,7)41(47)26-19-33-14-12-13-32(42(33)48-35-21-15-30(2)16-22-35)18-25-40-43(4,5)36-28-31(3)17-23-38(36)46(40)8/h15-26,28-29H,9-14,27H2,1-8H3/q+1
• InChIKey: OTELGFBLSMPIFD-UHFFFAOYSA-N
• XLogP: 11.32
• TPSA: 15.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.91
LogP ≤ 5	11.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[(3E)-3-[(2E)-2-(5-fluoro-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2-(4-methylphenoxy)cyclohexen-1-yl]ethenyl]-1,3,3,5-tetramethylindol-1-ium?

The IUPAC name of 2-[(E)-2-[(3E)-3-[(2E)-2-(5-fluoro-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2-(4-methylphenoxy)cyclohexen-1-yl]ethenyl]-1,3,3,5-tetramethylindol-1-ium (CID 59266335) is 2-[(E)-2-[(3E)-3-[(2E)-2-(5-fluoro-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2-(4-methylphenoxy)cyclohexen-1-yl]ethenyl]-1,3,3,5-tetramethylindol-1-ium.

What is the SMILES notation for 2-[(E)-2-[(3E)-3-[(2E)-2-(5-fluoro-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2-(4-methylphenoxy)cyclohexen-1-yl]ethenyl]-1,3,3,5-tetramethylindol-1-ium?

The canonical SMILES for 2-[(E)-2-[(3E)-3-[(2E)-2-(5-fluoro-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2-(4-methylphenoxy)cyclohexen-1-yl]ethenyl]-1,3,3,5-tetramethylindol-1-ium is CCCCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccc(C)cc4C3(C)C)=C2Oc2ccc(C)cc2)C(C)(C)c2cc(F)ccc21.

What is the InChIKey of 2-[(E)-2-[(3E)-3-[(2E)-2-(5-fluoro-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2-(4-methylphenoxy)cyclohexen-1-yl]ethenyl]-1,3,3,5-tetramethylindol-1-ium?

The InChIKey is OTELGFBLSMPIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52FN2O/c1-9-10-11-27-47-39-24-20-34(45)29-37(39)44(6,7)41(47)26-19-33-14-12-13-32(42(33)48-35-21-15-30(2)16-22-35)18-25-40-43(4,5)36-28-31(3)17-23-38(36)46(40)8/h15-26,28-29H,9-14,27H2,1-8H3/q+1.

What are the key properties of 2-[(E)-2-[(3E)-3-[(2E)-2-(5-fluoro-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2-(4-methylphenoxy)cyclohexen-1-yl]ethenyl]-1,3,3,5-tetramethylindol-1-ium?

2-[(E)-2-[(3E)-3-[(2E)-2-(5-fluoro-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2-(4-methylphenoxy)cyclohexen-1-yl]ethenyl]-1,3,3,5-tetramethylindol-1-ium has a molecular weight of 643.91 g/mol, XLogP of 11.32, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-[(3E)-3-[(2E)-2-(5-fluoro-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2-(4-methylphenoxy)cyclohexen-1-yl]ethenyl]-1,3,3,5-tetramethylindol-1-ium is sourced from PubChem (CID 59266335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).