(2E)-2-[(2E)-2-[3-[(E)-2-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-(4-methylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethyl-1-pentylindole

C44H52FN2O+ — CID 59266336

IUPAC(2E)-2-[(2E)-2-[3-[(E)-2-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-(4-methylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethyl-1-pentylindole
SMILESCCCCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccc(F)cc4C3(C)C)=C2Oc2ccc(C)cc2)C(C)(C)c2cc(C)ccc21
InChIInChI=1S/C44H52FN2O/c1-9-10-11-27-47-39-23-17-31(3)28-36(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)37-29-34(45)20-24-38(37)46(40)8/h15-26,28-29H,9-14,27H2,1-8H3/q+1
InChIKeyDSVYAPULZUHBNH-UHFFFAOYSA-N
MW643.91 g/mol
LogP11.32
Rot. Bonds9

About (2E)-2-[(2E)-2-[3-[(E)-2-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-(4-methylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethyl-1-pentylindole

(2E)-2-[(2E)-2-[3-[(E)-2-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-(4-methylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethyl-1-pentylindole (PubChem CID 59266336) has the molecular formula C44H52FN2O+ and a molecular weight of 643.91 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[3-[(E)-2-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-(4-methylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethyl-1-pentylindole.

Molecular Properties

Compound Name(2E)-2-[(2E)-2-[3-[(E)-2-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-(4-methylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethyl-1-pentylindole
PubChem CID59266336
Molecular FormulaC44H52FN2O+
Molecular Weight643.91 g/mol
Exact Mass643.41
IUPAC Name(2E)-2-[(2E)-2-[3-[(E)-2-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-(4-methylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethyl-1-pentylindole
SMILESCCCCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccc(F)cc4C3(C)C)=C2Oc2ccc(C)cc2)C(C)(C)c2cc(C)ccc21
InChIInChI=1S/C44H52FN2O/c1-9-10-11-27-47-39-23-17-31(3)28-36(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)37-29-34(45)20-24-38(37)46(40)8/h15-26,28-29H,9-14,27H2,1-8H3/q+1
InChIKeyDSVYAPULZUHBNH-UHFFFAOYSA-N
XLogP11.32
TPSA15.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.91
LogP ≤ 511.32
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'}

Analyze (2E)-2-[(2E)-2-[3-[(E)-2-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-(4-methylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethyl-1-pentylindole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E)-2-[3-[(E)-2-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-(4-methylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethyl-1-pentylindole?
The IUPAC name of (2E)-2-[(2E)-2-[3-[(E)-2-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-(4-methylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethyl-1-pentylindole (CID 59266336) is (2E)-2-[(2E)-2-[3-[(E)-2-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-(4-methylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethyl-1-pentylindole.
What is the SMILES notation for (2E)-2-[(2E)-2-[3-[(E)-2-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-(4-methylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethyl-1-pentylindole?
The canonical SMILES for (2E)-2-[(2E)-2-[3-[(E)-2-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-(4-methylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethyl-1-pentylindole is CCCCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccc(F)cc4C3(C)C)=C2Oc2ccc(C)cc2)C(C)(C)c2cc(C)ccc21.
What is the InChIKey of (2E)-2-[(2E)-2-[3-[(E)-2-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-(4-methylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethyl-1-pentylindole?
The InChIKey is DSVYAPULZUHBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52FN2O/c1-9-10-11-27-47-39-23-17-31(3)28-36(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)37-29-34(45)20-24-38(37)46(40)8/h15-26,28-29H,9-14,27H2,1-8H3/q+1.
What are the key properties of (2E)-2-[(2E)-2-[3-[(E)-2-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-(4-methylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethyl-1-pentylindole?
(2E)-2-[(2E)-2-[3-[(E)-2-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-(4-methylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethyl-1-pentylindole 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 (2E)-2-[(2E)-2-[3-[(E)-2-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-(4-methylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethyl-1-pentylindole is sourced from PubChem (CID 59266336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).