2-[(2Z)-2-[[2-[3,4-difluoro-2,5,6-tris(phosphanyl)phenyl]-1-methylfuro[2,3-d]imidazol-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile

C25H15F2N4O2P3 — CID 170175359

About 2-[(2Z)-2-[[2-[3,4-difluoro-2,5,6-tris(phosphanyl)phenyl]-1-methylfuro[2,3-d]imidazol-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile

2-[(2Z)-2-[[2-[3,4-difluoro-2,5,6-tris(phosphanyl)phenyl]-1-methylfuro[2,3-d]imidazol-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 170175359) has the molecular formula C25H15F2N4O2P3 and a molecular weight of 534.34 g/mol. Its IUPAC name is 2-[(2Z)-2-[[2-[3,4-difluoro-2,5,6-tris(phosphanyl)phenyl]-1-methylfuro[2,3-d]imidazol-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[(2Z)-2-[[2-[3,4-difluoro-2,5,6-tris(phosphanyl)phenyl]-1-methylfuro[2,3-d]imidazol-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
• PubChem CID: 170175359
• Molecular Formula: C25H15F2N4O2P3
• Molecular Weight: 534.34 g/mol
• Exact Mass: 534.04
• IUPAC Name: 2-[(2Z)-2-[[2-[3,4-difluoro-2,5,6-tris(phosphanyl)phenyl]-1-methylfuro[2,3-d]imidazol-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
• SMILES: Cn1c(-c2c(P)c(F)c(F)c(P)c2P)nc2oc(/C=C3\C(=O)c4ccccc4C3=C(C#N)C#N)cc21
• InChI: InChI=1S/C25H15F2N4O2P3/c1-31-15-7-11(6-14-16(10(8-28)9-29)12-4-2-3-5-13(12)20(14)32)33-25(15)30-24(31)17-21(34)18(26)19(27)23(36)22(17)35/h2-7H,34-36H2,1H3/b14-6-
• InChIKey: VUGLQEKDACVEBP-NSIKDUERSA-N
• XLogP: 3.69
• TPSA: 95.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.34
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[[2-[3,4-difluoro-2,5,6-tris(phosphanyl)phenyl]-1-methylfuro[2,3-d]imidazol-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

The IUPAC name of 2-[(2Z)-2-[[2-[3,4-difluoro-2,5,6-tris(phosphanyl)phenyl]-1-methylfuro[2,3-d]imidazol-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (CID 170175359) is 2-[(2Z)-2-[[2-[3,4-difluoro-2,5,6-tris(phosphanyl)phenyl]-1-methylfuro[2,3-d]imidazol-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.

What is the SMILES notation for 2-[(2Z)-2-[[2-[3,4-difluoro-2,5,6-tris(phosphanyl)phenyl]-1-methylfuro[2,3-d]imidazol-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

The canonical SMILES for 2-[(2Z)-2-[[2-[3,4-difluoro-2,5,6-tris(phosphanyl)phenyl]-1-methylfuro[2,3-d]imidazol-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is Cn1c(-c2c(P)c(F)c(F)c(P)c2P)nc2oc(/C=C3\C(=O)c4ccccc4C3=C(C#N)C#N)cc21.

What is the InChIKey of 2-[(2Z)-2-[[2-[3,4-difluoro-2,5,6-tris(phosphanyl)phenyl]-1-methylfuro[2,3-d]imidazol-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

The InChIKey is VUGLQEKDACVEBP-NSIKDUERSA-N. The full InChI is InChI=1S/C25H15F2N4O2P3/c1-31-15-7-11(6-14-16(10(8-28)9-29)12-4-2-3-5-13(12)20(14)32)33-25(15)30-24(31)17-21(34)18(26)19(27)23(36)22(17)35/h2-7H,34-36H2,1H3/b14-6-.

What are the key properties of 2-[(2Z)-2-[[2-[3,4-difluoro-2,5,6-tris(phosphanyl)phenyl]-1-methylfuro[2,3-d]imidazol-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

2-[(2Z)-2-[[2-[3,4-difluoro-2,5,6-tris(phosphanyl)phenyl]-1-methylfuro[2,3-d]imidazol-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 534.34 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z)-2-[[2-[3,4-difluoro-2,5,6-tris(phosphanyl)phenyl]-1-methylfuro[2,3-d]imidazol-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 170175359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).