2-[(5E)-5-[5-(diisocyanomethylidene)-3-(4-fluorophenyl)furan-2-ylidene]-4-(4-fluorophenyl)furan-2-ylidene]propanedinitrile

C26H10F2N4O2 — CID 171734477

IUPAC2-[(5E)-5-[5-(diisocyanomethylidene)-3-(4-fluorophenyl)furan-2-ylidene]-4-(4-fluorophenyl)furan-2-ylidene]propanedinitrile
SMILES[C-]#[N+]C([N+]#[C-])=c1cc(-c2ccc(F)cc2)/c(=c2\oc(=C(C#N)C#N)cc2-c2ccc(F)cc2)o1
InChIInChI=1S/C26H10F2N4O2/c1-31-26(32-2)23-12-21(16-5-9-19(28)10-6-16)25(34-23)24-20(15-3-7-18(27)8-4-15)11-22(33-24)17(13-29)14-30/h3-12H/b25-24+
InChIKeyHBODWFSZGNRXKE-OCOZRVBESA-N
MW448.39 g/mol
LogP4.87
Rot. Bonds2

About 2-[(5E)-5-[5-(diisocyanomethylidene)-3-(4-fluorophenyl)furan-2-ylidene]-4-(4-fluorophenyl)furan-2-ylidene]propanedinitrile

2-[(5E)-5-[5-(diisocyanomethylidene)-3-(4-fluorophenyl)furan-2-ylidene]-4-(4-fluorophenyl)furan-2-ylidene]propanedinitrile (PubChem CID 171734477) has the molecular formula C26H10F2N4O2 and a molecular weight of 448.39 g/mol. Its IUPAC name is 2-[(5E)-5-[5-(diisocyanomethylidene)-3-(4-fluorophenyl)furan-2-ylidene]-4-(4-fluorophenyl)furan-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(5E)-5-[5-(diisocyanomethylidene)-3-(4-fluorophenyl)furan-2-ylidene]-4-(4-fluorophenyl)furan-2-ylidene]propanedinitrile
PubChem CID171734477
Molecular FormulaC26H10F2N4O2
Molecular Weight448.39 g/mol
Exact Mass448.08
IUPAC Name2-[(5E)-5-[5-(diisocyanomethylidene)-3-(4-fluorophenyl)furan-2-ylidene]-4-(4-fluorophenyl)furan-2-ylidene]propanedinitrile
SMILES[C-]#[N+]C([N+]#[C-])=c1cc(-c2ccc(F)cc2)/c(=c2\oc(=C(C#N)C#N)cc2-c2ccc(F)cc2)o1
InChIInChI=1S/C26H10F2N4O2/c1-31-26(32-2)23-12-21(16-5-9-19(28)10-6-16)25(34-23)24-20(15-3-7-18(27)8-4-15)11-22(33-24)17(13-29)14-30/h3-12H/b25-24+
InChIKeyHBODWFSZGNRXKE-OCOZRVBESA-N
XLogP4.87
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(5E)-5-[5-(diisocyanomethylidene)furan-2-ylidene]furan-2-ylidene]propanedinitrile
CID 171734518
(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2,8-bis(4-fluorophenyl)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile
CID 58518219
2-[4,8-bis[3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]-6-(diisocyanomethylidene)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
CID 159454118
2-[5-(dicyanomethylidene)-2,3,7,8-tetrakis(4-fluorophenyl)benzo[g]quinoxalin-10-ylidene]propanedinitrile
CID 170298397
2-[(16E)-16-[cyano(isocyano)methylidene]-3,4,11,12,19,20-hexafluoro-8,15-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5,9,11,13,17,19-octaen-7-ylidene]propanedinitrile
CID 157124196
2-[(5E)-4-(4-chlorophenyl)-5-[3-(4-chlorophenyl)-5-(diisocyanomethylidene)selenophen-2-ylidene]selenophen-2-ylidene]propanedinitrile
CID 171734462
2-[(5E)-5-[5-(diisocyanomethylidene)-3-(4-ethylphenyl)thiophen-2-ylidene]-4-(4-ethylphenyl)thiophen-2-ylidene]propanedinitrile
CID 171734426
3,5-bis(dicyanomethylidene)-2,6-bis(4-fluorophenyl)-s-indacene-1,7-dicarbonitrile
CID 129206849
2-[4,8-bis[3,5-difluoro-4-(trifluoromethylsulfonyl)phenyl]-6-(diisocyanomethylidene)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
CID 158024639
2-[(5E)-5-[5-(diisocyanomethylidene)-3-(2,4,6-trifluorophenyl)thiophen-2-ylidene]-4-(2,4,6-trifluorophenyl)thiophen-2-ylidene]propanedinitrile
CID 171734511
(2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2,5-bis[3-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 123280289
2-[(5E)-5-[5-(diisocyanomethylidene)-3-(2,3,4,5,6-pentafluorophenyl)thiophen-2-ylidene]-4-(2,3,4,5,6-pentafluorophenyl)thiophen-2-ylidene]propanedinitrile
CID 171734521

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[5-(diisocyanomethylidene)-3-(4-fluorophenyl)furan-2-ylidene]-4-(4-fluorophenyl)furan-2-ylidene]propanedinitrile?
The IUPAC name of 2-[(5E)-5-[5-(diisocyanomethylidene)-3-(4-fluorophenyl)furan-2-ylidene]-4-(4-fluorophenyl)furan-2-ylidene]propanedinitrile (CID 171734477) is 2-[(5E)-5-[5-(diisocyanomethylidene)-3-(4-fluorophenyl)furan-2-ylidene]-4-(4-fluorophenyl)furan-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(5E)-5-[5-(diisocyanomethylidene)-3-(4-fluorophenyl)furan-2-ylidene]-4-(4-fluorophenyl)furan-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[(5E)-5-[5-(diisocyanomethylidene)-3-(4-fluorophenyl)furan-2-ylidene]-4-(4-fluorophenyl)furan-2-ylidene]propanedinitrile is [C-]#[N+]C([N+]#[C-])=c1cc(-c2ccc(F)cc2)/c(=c2\oc(=C(C#N)C#N)cc2-c2ccc(F)cc2)o1.
What is the InChIKey of 2-[(5E)-5-[5-(diisocyanomethylidene)-3-(4-fluorophenyl)furan-2-ylidene]-4-(4-fluorophenyl)furan-2-ylidene]propanedinitrile?
The InChIKey is HBODWFSZGNRXKE-OCOZRVBESA-N. The full InChI is InChI=1S/C26H10F2N4O2/c1-31-26(32-2)23-12-21(16-5-9-19(28)10-6-16)25(34-23)24-20(15-3-7-18(27)8-4-15)11-22(33-24)17(13-29)14-30/h3-12H/b25-24+.
What are the key properties of 2-[(5E)-5-[5-(diisocyanomethylidene)-3-(4-fluorophenyl)furan-2-ylidene]-4-(4-fluorophenyl)furan-2-ylidene]propanedinitrile?
2-[(5E)-5-[5-(diisocyanomethylidene)-3-(4-fluorophenyl)furan-2-ylidene]-4-(4-fluorophenyl)furan-2-ylidene]propanedinitrile has a molecular weight of 448.39 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[5-(diisocyanomethylidene)-3-(4-fluorophenyl)furan-2-ylidene]-4-(4-fluorophenyl)furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 171734477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).