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;methane

C41H37F3N2O5S3 — CID 160988102

IUPAC4-[(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;methane
SMILESC.[C-]#[N+]C1=C(/C=C/c2cc3sc(/C=C/c4ccc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)cc4)cc3s2)C(C)(C)O/C1=C(/C)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C40H33F3N2O5S3.CH4/c1-25(53(46,47)40(41,42)43)38-37(44-4)34(39(2,3)50-38)22-21-33-24-36-35(52-33)23-32(51-36)20-9-26-7-10-27(11-8-26)45(28-12-16-30(48-5)17-13-28)29-14-18-31(49-6)19-15-29;/h7-24H,1-3,5-6H3;1H4/b20-9+,22-21+,38-25-;
InChIKeyTUGDEJFMKZBXFQ-BPYJJISESA-N
MW790.95 g/mol
LogP12.42
Rot. Bonds10

About 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;methane

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;methane (PubChem CID 160988102) has the molecular formula C41H37F3N2O5S3 and a molecular weight of 790.95 g/mol. Its IUPAC name is 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;methane.

Molecular Properties

Compound Name4-[(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;methane
PubChem CID160988102
Molecular FormulaC41H37F3N2O5S3
Molecular Weight790.95 g/mol
Exact Mass790.18
IUPAC Name4-[(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;methane
SMILESC.[C-]#[N+]C1=C(/C=C/c2cc3sc(/C=C/c4ccc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)cc4)cc3s2)C(C)(C)O/C1=C(/C)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C40H33F3N2O5S3.CH4/c1-25(53(46,47)40(41,42)43)38-37(44-4)34(39(2,3)50-38)22-21-33-24-36-35(52-33)23-32(51-36)20-9-26-7-10-27(11-8-26)45(28-12-16-30(48-5)17-13-28)29-14-18-31(49-6)19-15-29;/h7-24H,1-3,5-6H3;1H4/b20-9+,22-21+,38-25-;
InChIKeyTUGDEJFMKZBXFQ-BPYJJISESA-N
XLogP12.42
TPSA69.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.95
LogP ≤ 512.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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;methane with MolForge

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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-[3-cyano-5-cyclohexa-1,5-dien-1-yl-4-[(E)-2-[5-[(E)-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
CID 89187724
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
(Z)-3-[5-[4-[4-[2-[(Z)-2-cyanoprop-1-enyl]thieno[3,2-b]thiophen-5-yl]-N-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-methylprop-2-enenitrile
CID 144600394
2-methyl-N-(2-methyl-4-octoxyphenyl)-N-[4-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenyl]-4-octoxyaniline;1,1,2,2,3,3,4,4,5-nonafluorohexane;tetrafluoromethane
CID 161437100
4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thieno[3,2-b]thiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline
CID 132520024
4-[10-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N,N-bis(4-methoxyphenyl)aniline
CID 132609878
4-[4-[2-[5-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline
CID 62705195
4-[4-[3,3,4,4,5,5-hexafluoro-2-(5-iodo-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline
CID 62705196
2-[(2S)-4-cyano-3-[(E)-2-[5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-2-phenyl-2-(trifluoromethyl)-3H-furan-5-yl]propanedinitrile
CID 101795535
4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxy-N-(4-methoxyphenyl)anilino)-2-methylthiophen-3-yl]cyclopenten-1-yl]-N,N-bis(4-methoxyphenyl)-5-methylthiophen-2-amine
CID 101964291
2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
CID 102274285

Frequently Asked Questions

What is the IUPAC name of 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;methane?
The IUPAC name of 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;methane (CID 160988102) is 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;methane.
What is the SMILES notation for 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;methane?
The canonical SMILES for 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;methane is C.[C-]#[N+]C1=C(/C=C/c2cc3sc(/C=C/c4ccc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)cc4)cc3s2)C(C)(C)O/C1=C(/C)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 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;methane?
The InChIKey is TUGDEJFMKZBXFQ-BPYJJISESA-N. The full InChI is InChI=1S/C40H33F3N2O5S3.CH4/c1-25(53(46,47)40(41,42)43)38-37(44-4)34(39(2,3)50-38)22-21-33-24-36-35(52-33)23-32(51-36)20-9-26-7-10-27(11-8-26)45(28-12-16-30(48-5)17-13-28)29-14-18-31(49-6)19-15-29;/h7-24H,1-3,5-6H3;1H4/b20-9+,22-21+,38-25-;.
What are the key properties of 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;methane?
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;methane has a molecular weight of 790.95 g/mol, XLogP of 12.42, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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;methane is sourced from PubChem (CID 160988102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).