2-[3-(dicyanomethylidene)-2-[[7-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylidene]inden-1-ylidene]propanedinitrile

C32H21N5O2S — CID 11027931

IUPAC2-[3-(dicyanomethylidene)-2-[[7-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylidene]inden-1-ylidene]propanedinitrile
SMILESCN(C)c1ccc(/C=C/c2sc(C=C3C(=C(C#N)C#N)c4ccccc4C3=C(C#N)C#N)c3c2OCCO3)cc1
InChIInChI=1S/C32H21N5O2S/c1-37(2)23-10-7-20(8-11-23)9-12-27-31-32(39-14-13-38-31)28(40-27)15-26-29(21(16-33)17-34)24-5-3-4-6-25(24)30(26)22(18-35)19-36/h3-12,15H,13-14H2,1-2H3/b12-9+
InChIKeyNPIZKWQQYWAUIE-FMIVXFBMSA-N
MW539.62 g/mol
LogP6.45
Rot. Bonds4

About 2-[3-(dicyanomethylidene)-2-[[7-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylidene]inden-1-ylidene]propanedinitrile

2-[3-(dicyanomethylidene)-2-[[7-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylidene]inden-1-ylidene]propanedinitrile (PubChem CID 11027931) has the molecular formula C32H21N5O2S and a molecular weight of 539.62 g/mol. Its IUPAC name is 2-[3-(dicyanomethylidene)-2-[[7-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylidene]inden-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-(dicyanomethylidene)-2-[[7-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylidene]inden-1-ylidene]propanedinitrile
PubChem CID11027931
Molecular FormulaC32H21N5O2S
Molecular Weight539.62 g/mol
Exact Mass539.14
IUPAC Name2-[3-(dicyanomethylidene)-2-[[7-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylidene]inden-1-ylidene]propanedinitrile
SMILESCN(C)c1ccc(/C=C/c2sc(C=C3C(=C(C#N)C#N)c4ccccc4C3=C(C#N)C#N)c3c2OCCO3)cc1
InChIInChI=1S/C32H21N5O2S/c1-37(2)23-10-7-20(8-11-23)9-12-27-31-32(39-14-13-38-31)28(40-27)15-26-29(21(16-33)17-34)24-5-3-4-6-25(24)30(26)22(18-35)19-36/h3-12,15H,13-14H2,1-2H3/b12-9+
InChIKeyNPIZKWQQYWAUIE-FMIVXFBMSA-N
XLogP6.45
TPSA116.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.62
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[(2Z)-2-[[7-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 11016465
2-[3-(dicyanomethylidene)-2-[[5-[(E)-2-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]methylidene]inden-1-ylidene]propanedinitrile
CID 102370436
2-[(2E)-3-(dicyanomethylidene)-2-[[4-(dimethylamino)phenyl]methylidene]-5-(N-phenylanilino)inden-1-ylidene]propanedinitrile
CID 102324628
2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-5-methylpyran-4-ylidene]propanedinitrile
CID 90773199
2-[N-(2-acetyloxyethyl)-4-[(E)-2-[5-[[1,3-bis(dicyanomethylidene)inden-2-ylidene]methyl]thiophen-2-yl]ethenyl]anilino]ethyl acetate
CID 89267552
2-[2-[2-[4-(dimethylamino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile
CID 91995002
4-[(E)-2-[5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-N,N-bis(4-methoxyphenyl)aniline
CID 101398325
7-[2-[4-(diethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbaldehyde
CID 146625397
(E)-N-[(E)-[7-[(E)-2-[4-[(E)-2-[5-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylideneamino]fluoren-9-imine
CID 58596554
2-[4-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,4-dimethylthiophen-2-yl]-3,5,5-trimethylfuran-2-ylidene]propanedinitrile
CID 58687364
N,N-dimethyl-4-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]aniline
CID 132506209
2-[2-[2,6-bis[2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]-3-oxoinden-1-ylidene]propanedinitrile;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]indene-1,3-dione;2-[2-methyl-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]indene-1,3-dione
CID 162163423

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dicyanomethylidene)-2-[[7-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylidene]inden-1-ylidene]propanedinitrile?
The IUPAC name of 2-[3-(dicyanomethylidene)-2-[[7-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylidene]inden-1-ylidene]propanedinitrile (CID 11027931) is 2-[3-(dicyanomethylidene)-2-[[7-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylidene]inden-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-(dicyanomethylidene)-2-[[7-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylidene]inden-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-(dicyanomethylidene)-2-[[7-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylidene]inden-1-ylidene]propanedinitrile is CN(C)c1ccc(/C=C/c2sc(C=C3C(=C(C#N)C#N)c4ccccc4C3=C(C#N)C#N)c3c2OCCO3)cc1.
What is the InChIKey of 2-[3-(dicyanomethylidene)-2-[[7-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylidene]inden-1-ylidene]propanedinitrile?
The InChIKey is NPIZKWQQYWAUIE-FMIVXFBMSA-N. The full InChI is InChI=1S/C32H21N5O2S/c1-37(2)23-10-7-20(8-11-23)9-12-27-31-32(39-14-13-38-31)28(40-27)15-26-29(21(16-33)17-34)24-5-3-4-6-25(24)30(26)22(18-35)19-36/h3-12,15H,13-14H2,1-2H3/b12-9+.
What are the key properties of 2-[3-(dicyanomethylidene)-2-[[7-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylidene]inden-1-ylidene]propanedinitrile?
2-[3-(dicyanomethylidene)-2-[[7-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylidene]inden-1-ylidene]propanedinitrile has a molecular weight of 539.62 g/mol, XLogP of 6.45, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dicyanomethylidene)-2-[[7-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylidene]inden-1-ylidene]propanedinitrile is sourced from PubChem (CID 11027931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).