4-[(E)-2-[5-[(E)-2-[5-[bis(trifluoromethylsulfonyl)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]thieno[3,2-b]thiophen-2-yl]ethenyl]-N,N-bis(4-methoxyphenyl)aniline

C40H30F6N2O7S4 — CID 140502479

IUPAC4-[(E)-2-[5-[(E)-2-[5-[bis(trifluoromethylsulfonyl)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]thieno[3,2-b]thiophen-2-yl]ethenyl]-N,N-bis(4-methoxyphenyl)aniline
SMILES[C-]#[N+]C1=C(/C=C/c2cc3sc(/C=C/c4ccc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)cc4)cc3s2)C(C)(C)OC1=C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C40H30F6N2O7S4/c1-38(2)32(35(47-3)36(55-38)37(58(49,50)39(41,42)43)59(51,52)40(44,45)46)21-20-31-23-34-33(57-31)22-30(56-34)19-8-24-6-9-25(10-7-24)48(26-11-15-28(53-4)16-12-26)27-13-17-29(54-5)18-14-27/h6-23H,1-2,4-5H3/b19-8+,21-20+
InChIKeyAGRNYICCWRUGHD-GUFKARGNSA-N
MW892.94 g/mol
LogP11.65
Rot. Bonds11

About 4-[(E)-2-[5-[(E)-2-[5-[bis(trifluoromethylsulfonyl)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]thieno[3,2-b]thiophen-2-yl]ethenyl]-N,N-bis(4-methoxyphenyl)aniline

4-[(E)-2-[5-[(E)-2-[5-[bis(trifluoromethylsulfonyl)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]thieno[3,2-b]thiophen-2-yl]ethenyl]-N,N-bis(4-methoxyphenyl)aniline (PubChem CID 140502479) has the molecular formula C40H30F6N2O7S4 and a molecular weight of 892.94 g/mol. Its IUPAC name is 4-[(E)-2-[5-[(E)-2-[5-[bis(trifluoromethylsulfonyl)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]thieno[3,2-b]thiophen-2-yl]ethenyl]-N,N-bis(4-methoxyphenyl)aniline.

Molecular Properties

Compound Name4-[(E)-2-[5-[(E)-2-[5-[bis(trifluoromethylsulfonyl)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]thieno[3,2-b]thiophen-2-yl]ethenyl]-N,N-bis(4-methoxyphenyl)aniline
PubChem CID140502479
Molecular FormulaC40H30F6N2O7S4
Molecular Weight892.94 g/mol
Exact Mass892.08
IUPAC Name4-[(E)-2-[5-[(E)-2-[5-[bis(trifluoromethylsulfonyl)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]thieno[3,2-b]thiophen-2-yl]ethenyl]-N,N-bis(4-methoxyphenyl)aniline
SMILES[C-]#[N+]C1=C(/C=C/c2cc3sc(/C=C/c4ccc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)cc4)cc3s2)C(C)(C)OC1=C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C40H30F6N2O7S4/c1-38(2)32(35(47-3)36(55-38)37(58(49,50)39(41,42)43)59(51,52)40(44,45)46)21-20-31-23-34-33(57-31)22-30(56-34)19-8-24-6-9-25(10-7-24)48(26-11-15-28(53-4)16-12-26)27-13-17-29(54-5)18-14-27/h6-23H,1-2,4-5H3/b19-8+,21-20+
InChIKeyAGRNYICCWRUGHD-GUFKARGNSA-N
XLogP11.65
TPSA103.57 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.94
LogP ≤ 511.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-2-[5-[(E)-2-[(5Z)-4-isocyano-2,2-dimethyl-5-[1-(trifluoromethylsulfonyl)ethylidene]furan-3-yl]ethenyl]thieno[3,2-b]thiophen-2-yl]ethenyl]-N,N-bis(4-methoxyphenyl)aniline
CID 58619326
2,5-bis[(E)-2-(4-methoxyphenyl)ethenyl]thieno[3,2-b]thiophene
CID 102027046
2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 102406600
N,N-dibutyl-4-[(E)-2-[4-[(E)-2-[(5E)-4-isocyano-5-(1-isocyanoethylidene)-2,2-dimethylfuran-3-yl]ethenyl]phenyl]ethenyl]-3-methoxyaniline
CID 148793658
4-[(E)-2-[5-(diisocyanomethylidene)-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]aniline
CID 123407149
N,N-bis(4-methoxyphenyl)-4-[2-[2,4,5-tris[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]aniline
CID 155888504
(Z)-3-[5-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]thieno[3,2-b]thiophen-2-yl]-2-isocyanoprop-2-enoic acid
CID 157247950
(Z)-3-[5-[(E)-2-[4-[4-[(E)-2-[5-[(Z)-2-cyanoprop-1-enyl]thiophen-2-yl]ethenyl]-N-(4-methoxyphenyl)anilino]phenyl]ethenyl]thiophen-2-yl]-2-methylprop-2-enenitrile
CID 144600409
2-[4-[2-[3,4-dibutoxy-5-[2-[3,4-dibutoxy-5-[2-[4-[ethyl(6-hydroxyhexyl)amino]phenyl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 76836900
2-[3-cyano-4-[(E)-2-(4-methoxyphenyl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 132603037
N-[4-(2,2-diphenylethenyl)phenyl]-4-[(E)-2-(4-methoxyphenyl)ethenyl]-N-phenylaniline
CID 59935129
5-isocyano-7-[(Z)-2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethenyl]-3-[(Z)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]naphthalene-1-carbonitrile
CID 59962869

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[5-[(E)-2-[5-[bis(trifluoromethylsulfonyl)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]thieno[3,2-b]thiophen-2-yl]ethenyl]-N,N-bis(4-methoxyphenyl)aniline?
The IUPAC name of 4-[(E)-2-[5-[(E)-2-[5-[bis(trifluoromethylsulfonyl)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]thieno[3,2-b]thiophen-2-yl]ethenyl]-N,N-bis(4-methoxyphenyl)aniline (CID 140502479) is 4-[(E)-2-[5-[(E)-2-[5-[bis(trifluoromethylsulfonyl)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]thieno[3,2-b]thiophen-2-yl]ethenyl]-N,N-bis(4-methoxyphenyl)aniline.
What is the SMILES notation for 4-[(E)-2-[5-[(E)-2-[5-[bis(trifluoromethylsulfonyl)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]thieno[3,2-b]thiophen-2-yl]ethenyl]-N,N-bis(4-methoxyphenyl)aniline?
The canonical SMILES for 4-[(E)-2-[5-[(E)-2-[5-[bis(trifluoromethylsulfonyl)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]thieno[3,2-b]thiophen-2-yl]ethenyl]-N,N-bis(4-methoxyphenyl)aniline is [C-]#[N+]C1=C(/C=C/c2cc3sc(/C=C/c4ccc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)cc4)cc3s2)C(C)(C)OC1=C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 4-[(E)-2-[5-[(E)-2-[5-[bis(trifluoromethylsulfonyl)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]thieno[3,2-b]thiophen-2-yl]ethenyl]-N,N-bis(4-methoxyphenyl)aniline?
The InChIKey is AGRNYICCWRUGHD-GUFKARGNSA-N. The full InChI is InChI=1S/C40H30F6N2O7S4/c1-38(2)32(35(47-3)36(55-38)37(58(49,50)39(41,42)43)59(51,52)40(44,45)46)21-20-31-23-34-33(57-31)22-30(56-34)19-8-24-6-9-25(10-7-24)48(26-11-15-28(53-4)16-12-26)27-13-17-29(54-5)18-14-27/h6-23H,1-2,4-5H3/b19-8+,21-20+.
What are the key properties of 4-[(E)-2-[5-[(E)-2-[5-[bis(trifluoromethylsulfonyl)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]thieno[3,2-b]thiophen-2-yl]ethenyl]-N,N-bis(4-methoxyphenyl)aniline?
4-[(E)-2-[5-[(E)-2-[5-[bis(trifluoromethylsulfonyl)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]thieno[3,2-b]thiophen-2-yl]ethenyl]-N,N-bis(4-methoxyphenyl)aniline has a molecular weight of 892.94 g/mol, XLogP of 11.65, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[5-[(E)-2-[5-[bis(trifluoromethylsulfonyl)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]thieno[3,2-b]thiophen-2-yl]ethenyl]-N,N-bis(4-methoxyphenyl)aniline is sourced from PubChem (CID 140502479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).