2-[(E)-3-[5,5-dimethyl-3-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]cyclohexen-1-yl]prop-2-enylidene]-1,3,3-trimethylindole tetrafluoroborate

C36H43BF4N2 — CID 73011046

About 2-[(E)-3-[5,5-dimethyl-3-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]cyclohexen-1-yl]prop-2-enylidene]-1,3,3-trimethylindole tetrafluoroborate

2-[(E)-3-[5,5-dimethyl-3-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]cyclohexen-1-yl]prop-2-enylidene]-1,3,3-trimethylindole tetrafluoroborate (PubChem CID 73011046) has the molecular formula C36H43BF4N2 and a molecular weight of 590.56 g/mol. Its IUPAC name is 2-[(E)-3-[5,5-dimethyl-3-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]cyclohexen-1-yl]prop-2-enylidene]-1,3,3-trimethylindole tetrafluoroborate.

Molecular Properties

• Compound Name: 2-[(E)-3-[5,5-dimethyl-3-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]cyclohexen-1-yl]prop-2-enylidene]-1,3,3-trimethylindole tetrafluoroborate
• PubChem CID: 73011046
• Molecular Formula: C36H43BF4N2
• Molecular Weight: 590.56 g/mol
• Exact Mass: 590.35
• IUPAC Name: 2-[(E)-3-[5,5-dimethyl-3-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]cyclohexen-1-yl]prop-2-enylidene]-1,3,3-trimethylindole tetrafluoroborate
• SMILES: CN1C(=C/C=C/C2=CC(=C/C=C/C3=[N+](C)c4ccccc4C3(C)C)CC(C)(C)C2)C(C)(C)c2ccccc21.F[B-](F)(F)F
• InChI: InChI=1S/C36H43N2.BF4/c1-34(2)24-26(15-13-21-32-35(3,4)28-17-9-11-19-30(28)37(32)7)23-27(25-34)16-14-22-33-36(5,6)29-18-10-12-20-31(29)38(33)8;2-1(3,4)5/h9-23H,24-25H2,1-8H3;/q+1;-1
• InChIKey: CQVFZRVKJDHJFY-UHFFFAOYSA-N
• XLogP: 10.09
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.56
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[5,5-dimethyl-3-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]cyclohexen-1-yl]prop-2-enylidene]-1,3,3-trimethylindole tetrafluoroborate?

The IUPAC name of 2-[(E)-3-[5,5-dimethyl-3-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]cyclohexen-1-yl]prop-2-enylidene]-1,3,3-trimethylindole tetrafluoroborate (CID 73011046) is 2-[(E)-3-[5,5-dimethyl-3-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]cyclohexen-1-yl]prop-2-enylidene]-1,3,3-trimethylindole tetrafluoroborate.

What is the SMILES notation for 2-[(E)-3-[5,5-dimethyl-3-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]cyclohexen-1-yl]prop-2-enylidene]-1,3,3-trimethylindole tetrafluoroborate?

The canonical SMILES for 2-[(E)-3-[5,5-dimethyl-3-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]cyclohexen-1-yl]prop-2-enylidene]-1,3,3-trimethylindole tetrafluoroborate is CN1C(=C/C=C/C2=CC(=C/C=C/C3=[N+](C)c4ccccc4C3(C)C)CC(C)(C)C2)C(C)(C)c2ccccc21.F[B-](F)(F)F.

What is the InChIKey of 2-[(E)-3-[5,5-dimethyl-3-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]cyclohexen-1-yl]prop-2-enylidene]-1,3,3-trimethylindole tetrafluoroborate?

The InChIKey is CQVFZRVKJDHJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N2.BF4/c1-34(2)24-26(15-13-21-32-35(3,4)28-17-9-11-19-30(28)37(32)7)23-27(25-34)16-14-22-33-36(5,6)29-18-10-12-20-31(29)38(33)8;2-1(3,4)5/h9-23H,24-25H2,1-8H3;/q+1;-1.

What are the key properties of 2-[(E)-3-[5,5-dimethyl-3-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]cyclohexen-1-yl]prop-2-enylidene]-1,3,3-trimethylindole tetrafluoroborate?

2-[(E)-3-[5,5-dimethyl-3-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]cyclohexen-1-yl]prop-2-enylidene]-1,3,3-trimethylindole tetrafluoroborate has a molecular weight of 590.56 g/mol, XLogP of 10.09, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-3-[5,5-dimethyl-3-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]cyclohexen-1-yl]prop-2-enylidene]-1,3,3-trimethylindole tetrafluoroborate is sourced from PubChem (CID 73011046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).