2-[(5E)-5-[5-(diisocyanomethylidene)-3-(2,4,6-trifluorophenyl)thiophen-2-ylidene]-4-(2,4,6-trifluorophenyl)thiophen-2-ylidene]propanedinitrile

C26H6F6N4S2 — CID 171734511

IUPAC2-[(5E)-5-[5-(diisocyanomethylidene)-3-(2,4,6-trifluorophenyl)thiophen-2-ylidene]-4-(2,4,6-trifluorophenyl)thiophen-2-ylidene]propanedinitrile
SMILES[C-]#[N+]C([N+]#[C-])=c1cc(-c2c(F)cc(F)cc2F)/c(=c2\sc(=C(C#N)C#N)cc2-c2c(F)cc(F)cc2F)s1
InChIInChI=1S/C26H6F6N4S2/c1-35-26(36-2)21-8-15(23-18(31)5-13(28)6-19(23)32)25(38-21)24-14(7-20(37-24)11(9-33)10-34)22-16(29)3-12(27)4-17(22)30/h3-8H/b25-24+
InChIKeyNGJCOAIOCYFNEV-OCOZRVBESA-N
MW552.48 g/mol
LogP6.37
Rot. Bonds2

About 2-[(5E)-5-[5-(diisocyanomethylidene)-3-(2,4,6-trifluorophenyl)thiophen-2-ylidene]-4-(2,4,6-trifluorophenyl)thiophen-2-ylidene]propanedinitrile

2-[(5E)-5-[5-(diisocyanomethylidene)-3-(2,4,6-trifluorophenyl)thiophen-2-ylidene]-4-(2,4,6-trifluorophenyl)thiophen-2-ylidene]propanedinitrile (PubChem CID 171734511) has the molecular formula C26H6F6N4S2 and a molecular weight of 552.48 g/mol. Its IUPAC name is 2-[(5E)-5-[5-(diisocyanomethylidene)-3-(2,4,6-trifluorophenyl)thiophen-2-ylidene]-4-(2,4,6-trifluorophenyl)thiophen-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(5E)-5-[5-(diisocyanomethylidene)-3-(2,4,6-trifluorophenyl)thiophen-2-ylidene]-4-(2,4,6-trifluorophenyl)thiophen-2-ylidene]propanedinitrile
PubChem CID171734511
Molecular FormulaC26H6F6N4S2
Molecular Weight552.48 g/mol
Exact Mass551.99
IUPAC Name2-[(5E)-5-[5-(diisocyanomethylidene)-3-(2,4,6-trifluorophenyl)thiophen-2-ylidene]-4-(2,4,6-trifluorophenyl)thiophen-2-ylidene]propanedinitrile
SMILES[C-]#[N+]C([N+]#[C-])=c1cc(-c2c(F)cc(F)cc2F)/c(=c2\sc(=C(C#N)C#N)cc2-c2c(F)cc(F)cc2F)s1
InChIInChI=1S/C26H6F6N4S2/c1-35-26(36-2)21-8-15(23-18(31)5-13(28)6-19(23)32)25(38-21)24-14(7-20(37-24)11(9-33)10-34)22-16(29)3-12(27)4-17(22)30/h3-8H/b25-24+
InChIKeyNGJCOAIOCYFNEV-OCOZRVBESA-N
XLogP6.37
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.48
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(5E)-5-[5-(diisocyanomethylidene)-3-(2,4,6-trifluorophenyl)thiophen-2-ylidene]-4-(2,4,6-trifluorophenyl)thiophen-2-ylidene]propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5E)-4-(3,5-difluorophenyl)-5-[3-(3,5-difluorophenyl)-5-(diisocyanomethylidene)thiophen-2-ylidene]thiophen-2-ylidene]propanedinitrile
CID 171734493
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
2-[(5E)-5-[5-(diisocyanomethylidene)-3-pyridin-3-ylthiophen-2-ylidene]-4-pyridin-3-ylthiophen-2-ylidene]propanedinitrile
CID 171734471
2-[(5E)-5-[5-(diisocyanomethylidene)-3-(4-ethylphenyl)thiophen-2-ylidene]-4-(4-ethylphenyl)thiophen-2-ylidene]propanedinitrile
CID 171734426
2-[(5Z)-4-chloro-5-[3-chloro-5-(dicyanomethylidene)thiophen-2-ylidene]thiophen-2-ylidene]propanedinitrile
CID 177430759
(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-5,7,15,17-tetrafluoro-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile
CID 58012966
2-[(5E)-5-[cyano(isocyano)methylidene]thiophen-2-ylidene]propanedinitrile
CID 88853104
2-[2,7-bis(trifluoromethoxy)-3,6-bis(2,4,6-trifluorophenyl)fluoren-9-ylidene]propanedinitrile
CID 166814027
(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-(4-fluorophenyl)furan-2-ylidene]-4-(4-fluorophenyl)furan-2-ylidene]propanedinitrile
CID 171734477
2-[6-(diisocyanomethylidene)-3,7-bis(2,3,5,6-tetrafluoro-4-pyridinyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
CID 159188460
2-[4-(diisocyanomethylidene)-2,3,5,6-tetrafluorocyclohex-2-en-1-ylidene]propanedinitrile
CID 140750591

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[5-(diisocyanomethylidene)-3-(2,4,6-trifluorophenyl)thiophen-2-ylidene]-4-(2,4,6-trifluorophenyl)thiophen-2-ylidene]propanedinitrile?
The IUPAC name of 2-[(5E)-5-[5-(diisocyanomethylidene)-3-(2,4,6-trifluorophenyl)thiophen-2-ylidene]-4-(2,4,6-trifluorophenyl)thiophen-2-ylidene]propanedinitrile (CID 171734511) is 2-[(5E)-5-[5-(diisocyanomethylidene)-3-(2,4,6-trifluorophenyl)thiophen-2-ylidene]-4-(2,4,6-trifluorophenyl)thiophen-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(5E)-5-[5-(diisocyanomethylidene)-3-(2,4,6-trifluorophenyl)thiophen-2-ylidene]-4-(2,4,6-trifluorophenyl)thiophen-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[(5E)-5-[5-(diisocyanomethylidene)-3-(2,4,6-trifluorophenyl)thiophen-2-ylidene]-4-(2,4,6-trifluorophenyl)thiophen-2-ylidene]propanedinitrile is [C-]#[N+]C([N+]#[C-])=c1cc(-c2c(F)cc(F)cc2F)/c(=c2\sc(=C(C#N)C#N)cc2-c2c(F)cc(F)cc2F)s1.
What is the InChIKey of 2-[(5E)-5-[5-(diisocyanomethylidene)-3-(2,4,6-trifluorophenyl)thiophen-2-ylidene]-4-(2,4,6-trifluorophenyl)thiophen-2-ylidene]propanedinitrile?
The InChIKey is NGJCOAIOCYFNEV-OCOZRVBESA-N. The full InChI is InChI=1S/C26H6F6N4S2/c1-35-26(36-2)21-8-15(23-18(31)5-13(28)6-19(23)32)25(38-21)24-14(7-20(37-24)11(9-33)10-34)22-16(29)3-12(27)4-17(22)30/h3-8H/b25-24+.
What are the key properties of 2-[(5E)-5-[5-(diisocyanomethylidene)-3-(2,4,6-trifluorophenyl)thiophen-2-ylidene]-4-(2,4,6-trifluorophenyl)thiophen-2-ylidene]propanedinitrile?
2-[(5E)-5-[5-(diisocyanomethylidene)-3-(2,4,6-trifluorophenyl)thiophen-2-ylidene]-4-(2,4,6-trifluorophenyl)thiophen-2-ylidene]propanedinitrile has a molecular weight of 552.48 g/mol, XLogP of 6.37, 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-(2,4,6-trifluorophenyl)thiophen-2-ylidene]-4-(2,4,6-trifluorophenyl)thiophen-2-ylidene]propanedinitrile is sourced from PubChem (CID 171734511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).