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

C26H2F10N4S2 — CID 171734521

IUPAC2-[(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
SMILES[C-]#[N+]C([N+]#[C-])=c1cc(-c2c(F)c(F)c(F)c(F)c2F)/c(=c2\sc(=C(C#N)C#N)cc2-c2c(F)c(F)c(F)c(F)c2F)s1
InChIInChI=1S/C26H2F10N4S2/c1-39-26(40-2)11-4-9(13-16(29)20(33)23(36)21(34)17(13)30)25(42-11)24-8(3-10(41-24)7(5-37)6-38)12-14(27)18(31)22(35)19(32)15(12)28/h3-4H/b25-24+
InChIKeyBHQBTOWIVVCYRG-OCOZRVBESA-N
MW624.44 g/mol
LogP6.92
Rot. Bonds2

About 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

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 (PubChem CID 171734521) has the molecular formula C26H2F10N4S2 and a molecular weight of 624.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID171734521
Molecular FormulaC26H2F10N4S2
Molecular Weight624.44 g/mol
Exact Mass623.96
IUPAC Name2-[(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
SMILES[C-]#[N+]C([N+]#[C-])=c1cc(-c2c(F)c(F)c(F)c(F)c2F)/c(=c2\sc(=C(C#N)C#N)cc2-c2c(F)c(F)c(F)c(F)c2F)s1
InChIInChI=1S/C26H2F10N4S2/c1-39-26(40-2)11-4-9(13-16(29)20(33)23(36)21(34)17(13)30)25(42-11)24-8(3-10(41-24)7(5-37)6-38)12-14(27)18(31)22(35)19(32)15(12)28/h3-4H/b25-24+
InChIKeyBHQBTOWIVVCYRG-OCOZRVBESA-N
XLogP6.92
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.44
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[(5E)-5-[5-(diisocyanomethylidene)-3-(2,4,6-trifluorophenyl)thiophen-2-ylidene]-4-(2,4,6-trifluorophenyl)thiophen-2-ylidene]propanedinitrile
CID 171734511
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-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
2-[4,10-bis(2,3,4,5,6-pentafluorophenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]propanedinitrile
CID 139205838
(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-[6-(diisocyanomethylidene)-3,7-bis(2,3,5,6-tetrafluoro-4-pyridinyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
CID 159188460
2-[(5E)-5-[cyano(isocyano)methylidene]thiophen-2-ylidene]propanedinitrile
CID 88853104
(2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2,5-bis[3-(2,3,4,5,6-pentafluorophenyl)-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 159206935
2-[2,5-bis[3-cyano-5-(2,3,4,5,6-pentafluorophenyl)phenyl]-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile
CID 118121436
(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-bis(2,3,4,5,6-pentafluorophenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile
CID 58509815

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]C([N+]#[C-])=c1cc(-c2c(F)c(F)c(F)c(F)c2F)/c(=c2\sc(=C(C#N)C#N)cc2-c2c(F)c(F)c(F)c(F)c2F)s1.
What is the InChIKey of 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?
The InChIKey is BHQBTOWIVVCYRG-OCOZRVBESA-N. The full InChI is InChI=1S/C26H2F10N4S2/c1-39-26(40-2)11-4-9(13-16(29)20(33)23(36)21(34)17(13)30)25(42-11)24-8(3-10(41-24)7(5-37)6-38)12-14(27)18(31)22(35)19(32)15(12)28/h3-4H/b25-24+.
What are the key properties of 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?
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 has a molecular weight of 624.44 g/mol, XLogP of 6.92, 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-(2,3,4,5,6-pentafluorophenyl)thiophen-2-ylidene]-4-(2,3,4,5,6-pentafluorophenyl)thiophen-2-ylidene]propanedinitrile is sourced from PubChem (CID 171734521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).