2-[(5E)-4-(3,5-difluorophenyl)-5-[3-(3,5-difluorophenyl)-5-(diisocyanomethylidene)thiophen-2-ylidene]thiophen-2-ylidene]propanedinitrile

C26H8F4N4S2 — CID 171734493

About 2-[(5E)-4-(3,5-difluorophenyl)-5-[3-(3,5-difluorophenyl)-5-(diisocyanomethylidene)thiophen-2-ylidene]thiophen-2-ylidene]propanedinitrile

2-[(5E)-4-(3,5-difluorophenyl)-5-[3-(3,5-difluorophenyl)-5-(diisocyanomethylidene)thiophen-2-ylidene]thiophen-2-ylidene]propanedinitrile (PubChem CID 171734493) has the molecular formula C26H8F4N4S2 and a molecular weight of 516.50 g/mol. Its IUPAC name is 2-[(5E)-4-(3,5-difluorophenyl)-5-[3-(3,5-difluorophenyl)-5-(diisocyanomethylidene)thiophen-2-ylidene]thiophen-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[(5E)-4-(3,5-difluorophenyl)-5-[3-(3,5-difluorophenyl)-5-(diisocyanomethylidene)thiophen-2-ylidene]thiophen-2-ylidene]propanedinitrile
• PubChem CID: 171734493
• Molecular Formula: C26H8F4N4S2
• Molecular Weight: 516.50 g/mol
• Exact Mass: 516.01
• IUPAC Name: 2-[(5E)-4-(3,5-difluorophenyl)-5-[3-(3,5-difluorophenyl)-5-(diisocyanomethylidene)thiophen-2-ylidene]thiophen-2-ylidene]propanedinitrile
• SMILES: [C-]#[N+]C([N+]#[C-])=c1cc(-c2cc(F)cc(F)c2)/c(=c2\sc(=C(C#N)C#N)cc2-c2cc(F)cc(F)c2)s1
• InChI: InChI=1S/C26H8F4N4S2/c1-33-26(34-2)23-10-21(14-5-18(29)8-19(30)6-14)25(36-23)24-20(9-22(35-24)15(11-31)12-32)13-3-16(27)7-17(28)4-13/h3-10H/b25-24+
• InChIKey: PYTXCUVGESAYBJ-OCOZRVBESA-N
• XLogP: 6.09
• TPSA: 56.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.50
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-4-(3,5-difluorophenyl)-5-[3-(3,5-difluorophenyl)-5-(diisocyanomethylidene)thiophen-2-ylidene]thiophen-2-ylidene]propanedinitrile?

The IUPAC name of 2-[(5E)-4-(3,5-difluorophenyl)-5-[3-(3,5-difluorophenyl)-5-(diisocyanomethylidene)thiophen-2-ylidene]thiophen-2-ylidene]propanedinitrile (CID 171734493) is 2-[(5E)-4-(3,5-difluorophenyl)-5-[3-(3,5-difluorophenyl)-5-(diisocyanomethylidene)thiophen-2-ylidene]thiophen-2-ylidene]propanedinitrile.

What is the SMILES notation for 2-[(5E)-4-(3,5-difluorophenyl)-5-[3-(3,5-difluorophenyl)-5-(diisocyanomethylidene)thiophen-2-ylidene]thiophen-2-ylidene]propanedinitrile?

The canonical SMILES for 2-[(5E)-4-(3,5-difluorophenyl)-5-[3-(3,5-difluorophenyl)-5-(diisocyanomethylidene)thiophen-2-ylidene]thiophen-2-ylidene]propanedinitrile is [C-]#[N+]C([N+]#[C-])=c1cc(-c2cc(F)cc(F)c2)/c(=c2\sc(=C(C#N)C#N)cc2-c2cc(F)cc(F)c2)s1.

What is the InChIKey of 2-[(5E)-4-(3,5-difluorophenyl)-5-[3-(3,5-difluorophenyl)-5-(diisocyanomethylidene)thiophen-2-ylidene]thiophen-2-ylidene]propanedinitrile?

The InChIKey is PYTXCUVGESAYBJ-OCOZRVBESA-N. The full InChI is InChI=1S/C26H8F4N4S2/c1-33-26(34-2)23-10-21(14-5-18(29)8-19(30)6-14)25(36-23)24-20(9-22(35-24)15(11-31)12-32)13-3-16(27)7-17(28)4-13/h3-10H/b25-24+.

What are the key properties of 2-[(5E)-4-(3,5-difluorophenyl)-5-[3-(3,5-difluorophenyl)-5-(diisocyanomethylidene)thiophen-2-ylidene]thiophen-2-ylidene]propanedinitrile?

2-[(5E)-4-(3,5-difluorophenyl)-5-[3-(3,5-difluorophenyl)-5-(diisocyanomethylidene)thiophen-2-ylidene]thiophen-2-ylidene]propanedinitrile has a molecular weight of 516.50 g/mol, XLogP of 6.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-4-(3,5-difluorophenyl)-5-[3-(3,5-difluorophenyl)-5-(diisocyanomethylidene)thiophen-2-ylidene]thiophen-2-ylidene]propanedinitrile is sourced from PubChem (CID 171734493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).