(2E)-5-methoxy-2-[(E)-3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole;tris(4-methylphenyl)-phenylboranuide

C54H59BN2O2 — CID 10350276

About (2E)-5-methoxy-2-[(E)-3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole;tris(4-methylphenyl)-phenylboranuide

(2E)-5-methoxy-2-[(E)-3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole;tris(4-methylphenyl)-phenylboranuide (PubChem CID 10350276) has the molecular formula C54H59BN2O2 and a molecular weight of 778.89 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;tris(4-methylphenyl)-phenylboranuide.

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;tris(4-methylphenyl)-phenylboranuide
• PubChem CID: 10350276
• Molecular Formula: C54H59BN2O2
• Molecular Weight: 778.89 g/mol
• Exact Mass: 778.47
• 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;tris(4-methylphenyl)-phenylboranuide
• SMILES: COc1ccc2c(c1)C(C)(C)C(/C=C/C=C1/N(C)c3ccc(OC)cc3C1(C)C)=[N+]2C.Cc1ccc([B-](c2ccccc2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C27H26B.C27H33N2O2/c1-21-9-15-25(16-10-21)28(24-7-5-4-6-8-24,26-17-11-22(2)12-18-26)27-19-13-23(3)14-20-27;1-26(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/h4-20H,1-3H3;9-17H,1-8H3/q-1;+1
• InChIKey: IFQSHBLCJBAMJL-UHFFFAOYSA-N
• XLogP: 9.57
• TPSA: 24.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.89
LogP ≤ 5	9.57
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;tris(4-methylphenyl)-phenylboranuide?

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;tris(4-methylphenyl)-phenylboranuide (CID 10350276) is (2E)-5-methoxy-2-[(E)-3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole;tris(4-methylphenyl)-phenylboranuide.

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;tris(4-methylphenyl)-phenylboranuide?

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;tris(4-methylphenyl)-phenylboranuide is COc1ccc2c(c1)C(C)(C)C(/C=C/C=C1/N(C)c3ccc(OC)cc3C1(C)C)=[N+]2C.Cc1ccc([B-](c2ccccc2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.

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;tris(4-methylphenyl)-phenylboranuide?

The InChIKey is IFQSHBLCJBAMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26B.C27H33N2O2/c1-21-9-15-25(16-10-21)28(24-7-5-4-6-8-24,26-17-11-22(2)12-18-26)27-19-13-23(3)14-20-27;1-26(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/h4-20H,1-3H3;9-17H,1-8H3/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;tris(4-methylphenyl)-phenylboranuide?

(2E)-5-methoxy-2-[(E)-3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole;tris(4-methylphenyl)-phenylboranuide has a molecular weight of 778.89 g/mol, XLogP of 9.57, 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;tris(4-methylphenyl)-phenylboranuide is sourced from PubChem (CID 10350276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).