N-[(5E)-2-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-4-methylcyclopenta-1,3-dien-1-yl]-N-phenylaniline;trifluoroborane;fluoride

C48H52BF4N3 — CID 162000212

About N-[(5E)-2-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-4-methylcyclopenta-1,3-dien-1-yl]-N-phenylaniline;trifluoroborane;fluoride

N-[(5E)-2-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-4-methylcyclopenta-1,3-dien-1-yl]-N-phenylaniline;trifluoroborane;fluoride (PubChem CID 162000212) has the molecular formula C48H52BF4N3 and a molecular weight of 757.77 g/mol. Its IUPAC name is N-[(5E)-2-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-4-methylcyclopenta-1,3-dien-1-yl]-N-phenylaniline;trifluoroborane;fluoride.

Molecular Properties

• Compound Name: N-[(5E)-2-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-4-methylcyclopenta-1,3-dien-1-yl]-N-phenylaniline;trifluoroborane;fluoride
• PubChem CID: 162000212
• Molecular Formula: C48H52BF4N3
• Molecular Weight: 757.77 g/mol
• Exact Mass: 757.42
• IUPAC Name: N-[(5E)-2-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-4-methylcyclopenta-1,3-dien-1-yl]-N-phenylaniline;trifluoroborane;fluoride
• SMILES: CCN1/C(=C/C=C2\C(C)=CC(/C=C/C3=[N+](CC)c4ccc(C)cc4C3(C)C)=C2N(c2ccccc2)c2ccccc2)C(C)(C)c2cc(C)ccc21.FB(F)F.[F-]
• InChI: InChI=1S/C48H52N3.BF3.FH/c1-10-49-42-26-22-33(3)30-40(42)47(6,7)44(49)28-24-36-32-35(5)39(46(36)51(37-18-14-12-15-19-37)38-20-16-13-17-21-38)25-29-45-48(8,9)41-31-34(4)23-27-43(41)50(45)11-2;2-1(3)4;/h12-32H,10-11H2,1-9H3;;1H/q+1;;/p-1
• InChIKey: YSCJYKDMHHOHLS-UHFFFAOYSA-M
• XLogP: 9.82
• TPSA: 9.49 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.77
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 N-[(5E)-2-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-4-methylcyclopenta-1,3-dien-1-yl]-N-phenylaniline;trifluoroborane;fluoride?

The IUPAC name of N-[(5E)-2-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-4-methylcyclopenta-1,3-dien-1-yl]-N-phenylaniline;trifluoroborane;fluoride (CID 162000212) is N-[(5E)-2-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-4-methylcyclopenta-1,3-dien-1-yl]-N-phenylaniline;trifluoroborane;fluoride.

What is the SMILES notation for N-[(5E)-2-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-4-methylcyclopenta-1,3-dien-1-yl]-N-phenylaniline;trifluoroborane;fluoride?

The canonical SMILES for N-[(5E)-2-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-4-methylcyclopenta-1,3-dien-1-yl]-N-phenylaniline;trifluoroborane;fluoride is CCN1/C(=C/C=C2\C(C)=CC(/C=C/C3=[N+](CC)c4ccc(C)cc4C3(C)C)=C2N(c2ccccc2)c2ccccc2)C(C)(C)c2cc(C)ccc21.FB(F)F.[F-].

What is the InChIKey of N-[(5E)-2-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-4-methylcyclopenta-1,3-dien-1-yl]-N-phenylaniline;trifluoroborane;fluoride?

The InChIKey is YSCJYKDMHHOHLS-UHFFFAOYSA-M. The full InChI is InChI=1S/C48H52N3.BF3.FH/c1-10-49-42-26-22-33(3)30-40(42)47(6,7)44(49)28-24-36-32-35(5)39(46(36)51(37-18-14-12-15-19-37)38-20-16-13-17-21-38)25-29-45-48(8,9)41-31-34(4)23-27-43(41)50(45)11-2;2-1(3)4;/h12-32H,10-11H2,1-9H3;;1H/q+1;;/p-1.

What are the key properties of N-[(5E)-2-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-4-methylcyclopenta-1,3-dien-1-yl]-N-phenylaniline;trifluoroborane;fluoride?

N-[(5E)-2-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-4-methylcyclopenta-1,3-dien-1-yl]-N-phenylaniline;trifluoroborane;fluoride has a molecular weight of 757.77 g/mol, XLogP of 9.82, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5E)-2-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-4-methylcyclopenta-1,3-dien-1-yl]-N-phenylaniline;trifluoroborane;fluoride is sourced from PubChem (CID 162000212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).