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

C43H50FN2O+ — CID 59266334

IUPAC(2E)-5-fluoro-3,3-dimethyl-2-[(2E)-2-[2-(4-methylphenoxy)-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-pentylindole
SMILESCCCCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccccc4C3(C)C)=C2Oc2ccc(C)cc2)C(C)(C)c2cc(F)ccc21
InChIInChI=1S/C43H50FN2O/c1-8-9-12-28-46-38-25-22-33(44)29-36(38)43(5,6)40(46)27-21-32-15-13-14-31(41(32)47-34-23-18-30(2)19-24-34)20-26-39-42(3,4)35-16-10-11-17-37(35)45(39)7/h10-11,16-27,29H,8-9,12-15,28H2,1-7H3/q+1
InChIKeyGPESMUCQCVLSGW-UHFFFAOYSA-N
MW629.88 g/mol
LogP11.01
Rot. Bonds9

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

(2E)-5-fluoro-3,3-dimethyl-2-[(2E)-2-[2-(4-methylphenoxy)-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-pentylindole (PubChem CID 59266334) has the molecular formula C43H50FN2O+ and a molecular weight of 629.88 g/mol. Its IUPAC name is (2E)-5-fluoro-3,3-dimethyl-2-[(2E)-2-[2-(4-methylphenoxy)-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-pentylindole.

Molecular Properties

Compound Name(2E)-5-fluoro-3,3-dimethyl-2-[(2E)-2-[2-(4-methylphenoxy)-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-pentylindole
PubChem CID59266334
Molecular FormulaC43H50FN2O+
Molecular Weight629.88 g/mol
Exact Mass629.39
IUPAC Name(2E)-5-fluoro-3,3-dimethyl-2-[(2E)-2-[2-(4-methylphenoxy)-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-pentylindole
SMILESCCCCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccccc4C3(C)C)=C2Oc2ccc(C)cc2)C(C)(C)c2cc(F)ccc21
InChIInChI=1S/C43H50FN2O/c1-8-9-12-28-46-38-25-22-33(44)29-36(38)43(5,6)40(46)27-21-32-15-13-14-31(41(32)47-34-23-18-30(2)19-24-34)20-26-39-42(3,4)35-16-10-11-17-37(35)45(39)7/h10-11,16-27,29H,8-9,12-15,28H2,1-7H3/q+1
InChIKeyGPESMUCQCVLSGW-UHFFFAOYSA-N
XLogP11.01
TPSA15.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.88
LogP ≤ 511.01
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)-5-fluoro-3,3-dimethyl-2-[(2E)-2-[2-(4-methylphenoxy)-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-pentylindole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-5-fluoro-3,3-dimethyl-2-[(2E)-2-[2-(4-methylphenoxy)-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-pentylindole?
The IUPAC name of (2E)-5-fluoro-3,3-dimethyl-2-[(2E)-2-[2-(4-methylphenoxy)-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-pentylindole (CID 59266334) is (2E)-5-fluoro-3,3-dimethyl-2-[(2E)-2-[2-(4-methylphenoxy)-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-pentylindole.
What is the SMILES notation for (2E)-5-fluoro-3,3-dimethyl-2-[(2E)-2-[2-(4-methylphenoxy)-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-pentylindole?
The canonical SMILES for (2E)-5-fluoro-3,3-dimethyl-2-[(2E)-2-[2-(4-methylphenoxy)-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-pentylindole is CCCCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccccc4C3(C)C)=C2Oc2ccc(C)cc2)C(C)(C)c2cc(F)ccc21.
What is the InChIKey of (2E)-5-fluoro-3,3-dimethyl-2-[(2E)-2-[2-(4-methylphenoxy)-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-pentylindole?
The InChIKey is GPESMUCQCVLSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50FN2O/c1-8-9-12-28-46-38-25-22-33(44)29-36(38)43(5,6)40(46)27-21-32-15-13-14-31(41(32)47-34-23-18-30(2)19-24-34)20-26-39-42(3,4)35-16-10-11-17-37(35)45(39)7/h10-11,16-27,29H,8-9,12-15,28H2,1-7H3/q+1.
What are the key properties of (2E)-5-fluoro-3,3-dimethyl-2-[(2E)-2-[2-(4-methylphenoxy)-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-pentylindole?
(2E)-5-fluoro-3,3-dimethyl-2-[(2E)-2-[2-(4-methylphenoxy)-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-pentylindole has a molecular weight of 629.88 g/mol, XLogP of 11.01, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-fluoro-3,3-dimethyl-2-[(2E)-2-[2-(4-methylphenoxy)-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-pentylindole is sourced from PubChem (CID 59266334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).