(2E)-2-[(2E)-2-[4-chloro-5-[(E)-2-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-5-fluoro-1,3,3-trimethylindole;ethane

C35H44ClF2N3+2 — CID 178091502

IUPAC(2E)-2-[(2E)-2-[4-chloro-5-[(E)-2-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-5-fluoro-1,3,3-trimethylindole;ethane
SMILESCC.CN1/C(=C/C=C2\C[N+](C)(C)CC(/C=C/C3=[N+](C)c4ccc(F)cc4C3(C)C)=C2Cl)C(C)(C)c2cc(F)ccc21
InChIInChI=1S/C33H38ClF2N3.C2H6/c1-32(2)25-17-23(35)11-13-27(25)37(5)29(32)15-9-21-19-39(7,8)20-22(31(21)34)10-16-30-33(3,4)26-18-24(36)12-14-28(26)38(30)6;1-2/h9-18H,19-20H2,1-8H3;1-2H3/q+2;
InChIKeyGLZYWUFVEJLLFX-UHFFFAOYSA-N
MW580.21 g/mol
LogP8.37
Rot. Bonds3

About (2E)-2-[(2E)-2-[4-chloro-5-[(E)-2-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-5-fluoro-1,3,3-trimethylindole;ethane

(2E)-2-[(2E)-2-[4-chloro-5-[(E)-2-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-5-fluoro-1,3,3-trimethylindole;ethane (PubChem CID 178091502) has the molecular formula C35H44ClF2N3+2 and a molecular weight of 580.21 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[4-chloro-5-[(E)-2-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-5-fluoro-1,3,3-trimethylindole;ethane.

Molecular Properties

Compound Name(2E)-2-[(2E)-2-[4-chloro-5-[(E)-2-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-5-fluoro-1,3,3-trimethylindole;ethane
PubChem CID178091502
Molecular FormulaC35H44ClF2N3+2
Molecular Weight580.21 g/mol
Exact Mass579.32
IUPAC Name(2E)-2-[(2E)-2-[4-chloro-5-[(E)-2-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-5-fluoro-1,3,3-trimethylindole;ethane
SMILESCC.CN1/C(=C/C=C2\C[N+](C)(C)CC(/C=C/C3=[N+](C)c4ccc(F)cc4C3(C)C)=C2Cl)C(C)(C)c2cc(F)ccc21
InChIInChI=1S/C33H38ClF2N3.C2H6/c1-32(2)25-17-23(35)11-13-27(25)37(5)29(32)15-9-21-19-39(7,8)20-22(31(21)34)10-16-30-33(3,4)26-18-24(36)12-14-28(26)38(30)6;1-2/h9-18H,19-20H2,1-8H3;1-2H3/q+2;
InChIKeyGLZYWUFVEJLLFX-UHFFFAOYSA-N
XLogP8.37
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.21
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-2-[7-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-1,3,3-trimethylindole
CID 56995978
5-chloro-2-[(2E)-2-[3-[2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-methylcyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole
CID 59951550
2-[2-[3-[2-(5-anilino-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-N-phenylindol-5-amine
CID 72523829
(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole-5-sulfonic acid
CID 167996638
(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[5-(4-methoxyanilino)-1,3,3-trimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-N-(4-methoxyphenyl)-1,3,3-trimethylindol-5-amine
CID 59124819
(2Z)-2-[(2E)-2-[2-chloro-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole
CID 171138355
(2E)-2-[2-[2-chloro-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole
CID 91870467
(2E)-2-[(2E)-2-[2-chloro-5-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole
CID 23637627
(2E)-2-[2-[3-[(E)-2-(5-carboxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-methylcyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole-5-carboxylic acid
CID 91869885
3-[(2E)-2-[(2E)-2-[5-[(E)-2-[1-(2-carboxylatoethyl)-5-iodo-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-5-iodo-3,3-dimethylindol-1-yl]propanoate
CID 153278709
(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole perchlorate
CID 43833424
(2E)-5-chloro-2-[(2Z)-2-[5-[(E)-2-(6-chloro-1,1,3-trimethylinden-2-yl)ethenyl]-1,1,4-trimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-1,3,3-trimethylindole
CID 178091496

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E)-2-[4-chloro-5-[(E)-2-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-5-fluoro-1,3,3-trimethylindole;ethane?
The IUPAC name of (2E)-2-[(2E)-2-[4-chloro-5-[(E)-2-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-5-fluoro-1,3,3-trimethylindole;ethane (CID 178091502) is (2E)-2-[(2E)-2-[4-chloro-5-[(E)-2-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-5-fluoro-1,3,3-trimethylindole;ethane.
What is the SMILES notation for (2E)-2-[(2E)-2-[4-chloro-5-[(E)-2-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-5-fluoro-1,3,3-trimethylindole;ethane?
The canonical SMILES for (2E)-2-[(2E)-2-[4-chloro-5-[(E)-2-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-5-fluoro-1,3,3-trimethylindole;ethane is CC.CN1/C(=C/C=C2\C[N+](C)(C)CC(/C=C/C3=[N+](C)c4ccc(F)cc4C3(C)C)=C2Cl)C(C)(C)c2cc(F)ccc21.
What is the InChIKey of (2E)-2-[(2E)-2-[4-chloro-5-[(E)-2-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-5-fluoro-1,3,3-trimethylindole;ethane?
The InChIKey is GLZYWUFVEJLLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClF2N3.C2H6/c1-32(2)25-17-23(35)11-13-27(25)37(5)29(32)15-9-21-19-39(7,8)20-22(31(21)34)10-16-30-33(3,4)26-18-24(36)12-14-28(26)38(30)6;1-2/h9-18H,19-20H2,1-8H3;1-2H3/q+2;.
What are the key properties of (2E)-2-[(2E)-2-[4-chloro-5-[(E)-2-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-5-fluoro-1,3,3-trimethylindole;ethane?
(2E)-2-[(2E)-2-[4-chloro-5-[(E)-2-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-5-fluoro-1,3,3-trimethylindole;ethane has a molecular weight of 580.21 g/mol, XLogP of 8.37, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2E)-2-[4-chloro-5-[(E)-2-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-5-fluoro-1,3,3-trimethylindole;ethane is sourced from PubChem (CID 178091502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).