4-[(E)-2-[(2E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]ethenyl]-N,N-dimethylaniline;(3Z)-2-methyl-5-methylidenehepta-1,3,6-triene;(Z)-pent-2-ene

C40H48N2S4 — CID 143687876

IUPAC4-[(E)-2-[(2E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]ethenyl]-N,N-dimethylaniline;(3Z)-2-methyl-5-methylidenehepta-1,3,6-triene;(Z)-pent-2-ene
SMILESC/C=C\CC.C=CC(=C)/C=C\C(=C)C.CN(C)c1ccc(/C=C/C2=CS/C(=C3/SC=C(/C=C/c4ccc(N(C)C)cc4)S3)S2)cc1
InChIInChI=1S/C26H26N2S4.C9H12.C5H10/c1-27(2)21-11-5-19(6-12-21)9-15-23-17-29-25(31-23)26-30-18-24(32-26)16-10-20-7-13-22(14-8-20)28(3)4;1-5-9(4)7-6-8(2)3;1-3-5-4-2/h5-18H,1-4H3;5-7H,1-2,4H2,3H3;3,5H,4H2,1-2H3/b15-9+,16-10+,26-25+;7-6-;5-3-
InChIKeyYIDOAAFBSQHQJW-YWYSUNIBSA-N
MW685.11 g/mol
LogP13.15
Rot. Bonds10

About 4-[(E)-2-[(2E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]ethenyl]-N,N-dimethylaniline;(3Z)-2-methyl-5-methylidenehepta-1,3,6-triene;(Z)-pent-2-ene

4-[(E)-2-[(2E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]ethenyl]-N,N-dimethylaniline;(3Z)-2-methyl-5-methylidenehepta-1,3,6-triene;(Z)-pent-2-ene (PubChem CID 143687876) has the molecular formula C40H48N2S4 and a molecular weight of 685.11 g/mol. Its IUPAC name is 4-[(E)-2-[(2E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]ethenyl]-N,N-dimethylaniline;(3Z)-2-methyl-5-methylidenehepta-1,3,6-triene;(Z)-pent-2-ene.

Molecular Properties

Compound Name4-[(E)-2-[(2E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]ethenyl]-N,N-dimethylaniline;(3Z)-2-methyl-5-methylidenehepta-1,3,6-triene;(Z)-pent-2-ene
PubChem CID143687876
Molecular FormulaC40H48N2S4
Molecular Weight685.11 g/mol
Exact Mass684.27
IUPAC Name4-[(E)-2-[(2E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]ethenyl]-N,N-dimethylaniline;(3Z)-2-methyl-5-methylidenehepta-1,3,6-triene;(Z)-pent-2-ene
SMILESC/C=C\CC.C=CC(=C)/C=C\C(=C)C.CN(C)c1ccc(/C=C/C2=CS/C(=C3/SC=C(/C=C/c4ccc(N(C)C)cc4)S3)S2)cc1
InChIInChI=1S/C26H26N2S4.C9H12.C5H10/c1-27(2)21-11-5-19(6-12-21)9-15-23-17-29-25(31-23)26-30-18-24(32-26)16-10-20-7-13-22(14-8-20)28(3)4;1-5-9(4)7-6-8(2)3;1-3-5-4-2/h5-18H,1-4H3;5-7H,1-2,4H2,3H3;3,5H,4H2,1-2H3/b15-9+,16-10+,26-25+;7-6-;5-3-
InChIKeyYIDOAAFBSQHQJW-YWYSUNIBSA-N
XLogP13.15
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.11
LogP ≤ 513.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 92530704
4-[(1E,4E)-5-[4-(dimethylamino)phenyl]penta-1,4-dienyl]-N,N-dimethylaniline
CID 58612965
4-N-[4-[(E)-2-[4-[(E)-2-[4-[4-(dimethylamino)-N-[4-(dimethylamino)phenyl]anilino]phenyl]ethenyl]phenyl]ethenyl]phenyl]-4-N-[4-(dimethylamino)phenyl]-1-N,1-N-dimethylbenzene-1,4-diamine
CID 166784252
4-[(1E,3E,5Z)-3,4-dimethylocta-1,3,5,7-tetraenyl]-N,N-dimethylaniline
CID 143577909
(Z)-hex-3-ene;(2E)-5-[(E)-2-(4-methylphenyl)ethenyl]-2-[5-[(E)-2-(4-methylphenyl)ethenyl]-1,3-benzodithiol-2-ylidene]-1,3-benzodithiole;(Z)-pent-2-ene
CID 143687875
3-[4-(dimethylamino)phenyl]prop-2-en-1-ol
CID 53395716
4-[2-[4-(diethylamino)phenyl]ethenyl]-N,N-dimethylaniline
CID 71427638
N,N-dimethyl-4-[(E)-2-(3-methylphenyl)ethenyl]aniline
CID 6538430
4-[2-(4-ethoxyphenyl)ethenyl]-N,N-dimethylaniline
CID 67837040
4-[(E)-2-(4-iodophenyl)ethenyl]-N,N-dimethylaniline
CID 10936986
3-[4-(dimethylamino)phenyl]prop-2-enethioamide
CID 71356638
4-[(E)-hept-1-enyl]-N,N-dimethylaniline
CID 101050911

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[(2E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]ethenyl]-N,N-dimethylaniline;(3Z)-2-methyl-5-methylidenehepta-1,3,6-triene;(Z)-pent-2-ene?
The IUPAC name of 4-[(E)-2-[(2E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]ethenyl]-N,N-dimethylaniline;(3Z)-2-methyl-5-methylidenehepta-1,3,6-triene;(Z)-pent-2-ene (CID 143687876) is 4-[(E)-2-[(2E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]ethenyl]-N,N-dimethylaniline;(3Z)-2-methyl-5-methylidenehepta-1,3,6-triene;(Z)-pent-2-ene.
What is the SMILES notation for 4-[(E)-2-[(2E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]ethenyl]-N,N-dimethylaniline;(3Z)-2-methyl-5-methylidenehepta-1,3,6-triene;(Z)-pent-2-ene?
The canonical SMILES for 4-[(E)-2-[(2E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]ethenyl]-N,N-dimethylaniline;(3Z)-2-methyl-5-methylidenehepta-1,3,6-triene;(Z)-pent-2-ene is C/C=C\CC.C=CC(=C)/C=C\C(=C)C.CN(C)c1ccc(/C=C/C2=CS/C(=C3/SC=C(/C=C/c4ccc(N(C)C)cc4)S3)S2)cc1.
What is the InChIKey of 4-[(E)-2-[(2E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]ethenyl]-N,N-dimethylaniline;(3Z)-2-methyl-5-methylidenehepta-1,3,6-triene;(Z)-pent-2-ene?
The InChIKey is YIDOAAFBSQHQJW-YWYSUNIBSA-N. The full InChI is InChI=1S/C26H26N2S4.C9H12.C5H10/c1-27(2)21-11-5-19(6-12-21)9-15-23-17-29-25(31-23)26-30-18-24(32-26)16-10-20-7-13-22(14-8-20)28(3)4;1-5-9(4)7-6-8(2)3;1-3-5-4-2/h5-18H,1-4H3;5-7H,1-2,4H2,3H3;3,5H,4H2,1-2H3/b15-9+,16-10+,26-25+;7-6-;5-3-.
What are the key properties of 4-[(E)-2-[(2E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]ethenyl]-N,N-dimethylaniline;(3Z)-2-methyl-5-methylidenehepta-1,3,6-triene;(Z)-pent-2-ene?
4-[(E)-2-[(2E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]ethenyl]-N,N-dimethylaniline;(3Z)-2-methyl-5-methylidenehepta-1,3,6-triene;(Z)-pent-2-ene has a molecular weight of 685.11 g/mol, XLogP of 13.15, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[(2E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]ethenyl]-N,N-dimethylaniline;(3Z)-2-methyl-5-methylidenehepta-1,3,6-triene;(Z)-pent-2-ene is sourced from PubChem (CID 143687876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).