5-fluoro-2-[7-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-1,3,3-trimethylindole

C29H31F2N2+ — CID 56995978

IUPAC5-fluoro-2-[7-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-1,3,3-trimethylindole
SMILESCN1C(=CC=CC=CC=CC2=[N+](C)c3ccc(F)cc3C2(C)C)C(C)(C)c2cc(F)ccc21
InChIInChI=1S/C29H31F2N2/c1-28(2)22-18-20(30)14-16-24(22)32(5)26(28)12-10-8-7-9-11-13-27-29(3,4)23-19-21(31)15-17-25(23)33(27)6/h7-19H,1-6H3/q+1
InChIKeyRATLVXOLIQVGNC-UHFFFAOYSA-N
MW445.58 g/mol
LogP6.95
Rot. Bonds4

About 5-fluoro-2-[7-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-1,3,3-trimethylindole

5-fluoro-2-[7-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-1,3,3-trimethylindole (PubChem CID 56995978) has the molecular formula C29H31F2N2+ and a molecular weight of 445.58 g/mol. Its IUPAC name is 5-fluoro-2-[7-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-1,3,3-trimethylindole.

Molecular Properties

Compound Name5-fluoro-2-[7-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-1,3,3-trimethylindole
PubChem CID56995978
Molecular FormulaC29H31F2N2+
Molecular Weight445.58 g/mol
Exact Mass445.24
IUPAC Name5-fluoro-2-[7-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-1,3,3-trimethylindole
SMILESCN1C(=CC=CC=CC=CC2=[N+](C)c3ccc(F)cc3C2(C)C)C(C)(C)c2cc(F)ccc21
InChIInChI=1S/C29H31F2N2/c1-28(2)22-18-20(30)14-16-24(22)32(5)26(28)12-10-8-7-9-11-13-27-29(3,4)23-19-21(31)15-17-25(23)33(27)6/h7-19H,1-6H3/q+1
InChIKeyRATLVXOLIQVGNC-UHFFFAOYSA-N
XLogP6.95
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.58
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-1,3,3-trimethyl-5-(trifluoromethylsulfanyl)-2-[(2E,4E)-5-[1,3,3-trimethyl-5-(trifluoromethylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]indole
CID 21176494
(2Z)-1,3,3-trimethyl-2-[(2Z,4Z,6Z)-7-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole-5-sulfonic acid
CID 91865880
(2E)-1,3,3,5-tetramethyl-2-[3-(1,3,3,5-tetramethylindol-1-ium-2-yl)prop-2-enylidene]indole
CID 95240419
(2Z)-1,3,3-trimethyl-5-(trifluoromethylsulfanyl)-2-[(2E,4E)-5-[1,3,3-trimethyl-5-(trifluoromethylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]indole iodide
CID 21176493
(2E)-1,3,3,5-tetramethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-methylsulfonylindol-1-ium-2-yl)penta-2,4-dienylidene]indole
CID 18721208
1,3,3-trimethyl-2-[7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole chloride
CID 73182634
(2E)-5-methoxy-2-[(E)-3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole hexafluorophosphate
CID 11757565
2,2,5,7,7-pentamethyl-6-[5-(2,2,5,7,7-pentamethyl-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl)penta-2,4-dienylidene]-[1,3]dioxolo[4,5-f]indole
CID 59043276
(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
1-butyl-3,3,5-trimethyl-2-[7-(1,3,3,5-tetramethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole
CID 123598650
methyl sulfate;(2Z)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole
CID 23633209
[2-[3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindol-5-yl]methanol
CID 59104671

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[7-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-1,3,3-trimethylindole?
The IUPAC name of 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) is 5-fluoro-2-[7-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-1,3,3-trimethylindole.
What is the SMILES notation for 5-fluoro-2-[7-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-1,3,3-trimethylindole?
The canonical SMILES for 5-fluoro-2-[7-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-1,3,3-trimethylindole is CN1C(=CC=CC=CC=CC2=[N+](C)c3ccc(F)cc3C2(C)C)C(C)(C)c2cc(F)ccc21.
What is the InChIKey of 5-fluoro-2-[7-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-1,3,3-trimethylindole?
The InChIKey is RATLVXOLIQVGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N2/c1-28(2)22-18-20(30)14-16-24(22)32(5)26(28)12-10-8-7-9-11-13-27-29(3,4)23-19-21(31)15-17-25(23)33(27)6/h7-19H,1-6H3/q+1.
What are the key properties of 5-fluoro-2-[7-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-1,3,3-trimethylindole?
5-fluoro-2-[7-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-1,3,3-trimethylindole has a molecular weight of 445.58 g/mol, XLogP of 6.95, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[7-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-1,3,3-trimethylindole is sourced from PubChem (CID 56995978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).