1-N-[1-[4-[1-(dimethylamino)ethenyl]cyclopenta-1,3-dien-1-yl]ethenyl]-2-fluoro-5-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]benzene-1,4-diamine

C26H26F2N4 — CID 142836559

About 1-N-[1-[4-[1-(dimethylamino)ethenyl]cyclopenta-1,3-dien-1-yl]ethenyl]-2-fluoro-5-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]benzene-1,4-diamine

1-N-[1-[4-[1-(dimethylamino)ethenyl]cyclopenta-1,3-dien-1-yl]ethenyl]-2-fluoro-5-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]benzene-1,4-diamine (PubChem CID 142836559) has the molecular formula C26H26F2N4 and a molecular weight of 432.52 g/mol. Its IUPAC name is 1-N-[1-[4-[1-(dimethylamino)ethenyl]cyclopenta-1,3-dien-1-yl]ethenyl]-2-fluoro-5-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]benzene-1,4-diamine.

Molecular Properties

• Compound Name: 1-N-[1-[4-[1-(dimethylamino)ethenyl]cyclopenta-1,3-dien-1-yl]ethenyl]-2-fluoro-5-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]benzene-1,4-diamine
• PubChem CID: 142836559
• Molecular Formula: C26H26F2N4
• Molecular Weight: 432.52 g/mol
• Exact Mass: 432.21
• IUPAC Name: 1-N-[1-[4-[1-(dimethylamino)ethenyl]cyclopenta-1,3-dien-1-yl]ethenyl]-2-fluoro-5-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]benzene-1,4-diamine
• SMILES: [H]/N=C(\C=C\c1ccc(F)cc1)c1cc(NC(=C)C2=CC=C(C(=C)N(C)C)C2)c(F)cc1N
• InChI: InChI=1S/C26H26F2N4/c1-16(19-8-9-20(13-19)17(2)32(3)4)31-26-14-22(25(30)15-23(26)28)24(29)12-7-18-5-10-21(27)11-6-18/h5-12,14-15,29,31H,1-2,13,30H2,3-4H3/b12-7+,29-24+
• InChIKey: ZTQVRAVRDPUYAJ-VCYPUFPYSA-N
• XLogP: 5.89
• TPSA: 65.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.52
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-[1-[4-[1-(dimethylamino)ethenyl]cyclopenta-1,3-dien-1-yl]ethenyl]-2-fluoro-5-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]benzene-1,4-diamine?

The IUPAC name of 1-N-[1-[4-[1-(dimethylamino)ethenyl]cyclopenta-1,3-dien-1-yl]ethenyl]-2-fluoro-5-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]benzene-1,4-diamine (CID 142836559) is 1-N-[1-[4-[1-(dimethylamino)ethenyl]cyclopenta-1,3-dien-1-yl]ethenyl]-2-fluoro-5-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]benzene-1,4-diamine.

What is the SMILES notation for 1-N-[1-[4-[1-(dimethylamino)ethenyl]cyclopenta-1,3-dien-1-yl]ethenyl]-2-fluoro-5-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]benzene-1,4-diamine?

The canonical SMILES for 1-N-[1-[4-[1-(dimethylamino)ethenyl]cyclopenta-1,3-dien-1-yl]ethenyl]-2-fluoro-5-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]benzene-1,4-diamine is [H]/N=C(\C=C\c1ccc(F)cc1)c1cc(NC(=C)C2=CC=C(C(=C)N(C)C)C2)c(F)cc1N.

What is the InChIKey of 1-N-[1-[4-[1-(dimethylamino)ethenyl]cyclopenta-1,3-dien-1-yl]ethenyl]-2-fluoro-5-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]benzene-1,4-diamine?

The InChIKey is ZTQVRAVRDPUYAJ-VCYPUFPYSA-N. The full InChI is InChI=1S/C26H26F2N4/c1-16(19-8-9-20(13-19)17(2)32(3)4)31-26-14-22(25(30)15-23(26)28)24(29)12-7-18-5-10-21(27)11-6-18/h5-12,14-15,29,31H,1-2,13,30H2,3-4H3/b12-7+,29-24+.

What are the key properties of 1-N-[1-[4-[1-(dimethylamino)ethenyl]cyclopenta-1,3-dien-1-yl]ethenyl]-2-fluoro-5-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]benzene-1,4-diamine?

1-N-[1-[4-[1-(dimethylamino)ethenyl]cyclopenta-1,3-dien-1-yl]ethenyl]-2-fluoro-5-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]benzene-1,4-diamine has a molecular weight of 432.52 g/mol, XLogP of 5.89, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[1-[4-[1-(dimethylamino)ethenyl]cyclopenta-1,3-dien-1-yl]ethenyl]-2-fluoro-5-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]benzene-1,4-diamine is sourced from PubChem (CID 142836559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).