(2E)-5-methoxy-2-[(E)-3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole;(2-methylphenyl)-triphenylboranuide

C52H55BN2O2 — CID 10259510

About (2E)-5-methoxy-2-[(E)-3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole;(2-methylphenyl)-triphenylboranuide

(2E)-5-methoxy-2-[(E)-3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole;(2-methylphenyl)-triphenylboranuide (PubChem CID 10259510) has the molecular formula C52H55BN2O2 and a molecular weight of 750.84 g/mol. Its IUPAC name is (2E)-5-methoxy-2-[(E)-3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole;(2-methylphenyl)-triphenylboranuide.

Molecular Properties

• Compound Name: (2E)-5-methoxy-2-[(E)-3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole;(2-methylphenyl)-triphenylboranuide
• PubChem CID: 10259510
• Molecular Formula: C52H55BN2O2
• Molecular Weight: 750.84 g/mol
• Exact Mass: 750.44
• IUPAC Name: (2E)-5-methoxy-2-[(E)-3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole;(2-methylphenyl)-triphenylboranuide
• SMILES: COc1ccc2c(c1)C(C)(C)C(/C=C/C=C1/N(C)c3ccc(OC)cc3C1(C)C)=[N+]2C.Cc1ccccc1[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H33N2O2.C25H22B/c1-26(2)20-16-18(30-7)12-14-22(20)28(5)24(26)10-9-11-25-27(3,4)21-17-19(31-8)13-15-23(21)29(25)6;1-21-13-11-12-20-25(21)26(22-14-5-2-6-15-22,23-16-7-3-8-17-23)24-18-9-4-10-19-24/h9-17H,1-8H3;2-20H,1H3/q+1;-1
• InChIKey: KEHAQXXYKYLIQB-UHFFFAOYSA-N
• XLogP: 8.95
• TPSA: 24.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.84
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-5-methoxy-2-[(E)-3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole;(2-methylphenyl)-triphenylboranuide?

The IUPAC name of (2E)-5-methoxy-2-[(E)-3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole;(2-methylphenyl)-triphenylboranuide (CID 10259510) is (2E)-5-methoxy-2-[(E)-3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole;(2-methylphenyl)-triphenylboranuide.

What is the SMILES notation for (2E)-5-methoxy-2-[(E)-3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole;(2-methylphenyl)-triphenylboranuide?

The canonical SMILES for (2E)-5-methoxy-2-[(E)-3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole;(2-methylphenyl)-triphenylboranuide is COc1ccc2c(c1)C(C)(C)C(/C=C/C=C1/N(C)c3ccc(OC)cc3C1(C)C)=[N+]2C.Cc1ccccc1[B-](c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of (2E)-5-methoxy-2-[(E)-3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole;(2-methylphenyl)-triphenylboranuide?

The InChIKey is KEHAQXXYKYLIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N2O2.C25H22B/c1-26(2)20-16-18(30-7)12-14-22(20)28(5)24(26)10-9-11-25-27(3,4)21-17-19(31-8)13-15-23(21)29(25)6;1-21-13-11-12-20-25(21)26(22-14-5-2-6-15-22,23-16-7-3-8-17-23)24-18-9-4-10-19-24/h9-17H,1-8H3;2-20H,1H3/q+1;-1.

What are the key properties of (2E)-5-methoxy-2-[(E)-3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole;(2-methylphenyl)-triphenylboranuide?

(2E)-5-methoxy-2-[(E)-3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole;(2-methylphenyl)-triphenylboranuide has a molecular weight of 750.84 g/mol, XLogP of 8.95, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-5-methoxy-2-[(E)-3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole;(2-methylphenyl)-triphenylboranuide is sourced from PubChem (CID 10259510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).