5-fluoro-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-trimethylindol-1-ium

C43H49F2N2O+ — CID 59266329

IUPAC5-fluoro-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-trimethylindol-1-ium
SMILESCCCCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccc(F)cc4C3(C)C)=C2Oc2ccc(C)cc2)C(C)(C)c2cc(F)ccc21
InChIInChI=1S/C43H49F2N2O/c1-8-9-10-26-47-38-23-19-33(45)28-36(38)43(5,6)40(47)25-17-31-13-11-12-30(41(31)48-34-20-14-29(2)15-21-34)16-24-39-42(3,4)35-27-32(44)18-22-37(35)46(39)7/h14-25,27-28H,8-13,26H2,1-7H3/q+1
InChIKeyOZCUOJVLPDTRNY-UHFFFAOYSA-N
MW647.87 g/mol
LogP11.15
Rot. Bonds9

About 5-fluoro-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-trimethylindol-1-ium

5-fluoro-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-trimethylindol-1-ium (PubChem CID 59266329) has the molecular formula C43H49F2N2O+ and a molecular weight of 647.87 g/mol. Its IUPAC name is 5-fluoro-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-trimethylindol-1-ium.

Molecular Properties

Compound Name5-fluoro-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-trimethylindol-1-ium
PubChem CID59266329
Molecular FormulaC43H49F2N2O+
Molecular Weight647.87 g/mol
Exact Mass647.38
IUPAC Name5-fluoro-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-trimethylindol-1-ium
SMILESCCCCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccc(F)cc4C3(C)C)=C2Oc2ccc(C)cc2)C(C)(C)c2cc(F)ccc21
InChIInChI=1S/C43H49F2N2O/c1-8-9-10-26-47-38-23-19-33(45)28-36(38)43(5,6)40(47)25-17-31-13-11-12-30(41(31)48-34-20-14-29(2)15-21-34)16-24-39-42(3,4)35-27-32(44)18-22-37(35)46(39)7/h14-25,27-28H,8-13,26H2,1-7H3/q+1
InChIKeyOZCUOJVLPDTRNY-UHFFFAOYSA-N
XLogP11.15
TPSA15.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.87
LogP ≤ 511.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-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-trimethylindol-1-ium?
The IUPAC name of 5-fluoro-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-trimethylindol-1-ium (CID 59266329) is 5-fluoro-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-trimethylindol-1-ium.
What is the SMILES notation for 5-fluoro-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-trimethylindol-1-ium?
The canonical SMILES for 5-fluoro-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-trimethylindol-1-ium is CCCCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccc(F)cc4C3(C)C)=C2Oc2ccc(C)cc2)C(C)(C)c2cc(F)ccc21.
What is the InChIKey of 5-fluoro-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-trimethylindol-1-ium?
The InChIKey is OZCUOJVLPDTRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49F2N2O/c1-8-9-10-26-47-38-23-19-33(45)28-36(38)43(5,6)40(47)25-17-31-13-11-12-30(41(31)48-34-20-14-29(2)15-21-34)16-24-39-42(3,4)35-27-32(44)18-22-37(35)46(39)7/h14-25,27-28H,8-13,26H2,1-7H3/q+1.
What are the key properties of 5-fluoro-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-trimethylindol-1-ium?
5-fluoro-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-trimethylindol-1-ium has a molecular weight of 647.87 g/mol, XLogP of 11.15, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-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-trimethylindol-1-ium is sourced from PubChem (CID 59266329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).