4-[(E)-2-[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-dithiol-4-yl]ethenyl]-N,N-dimethylaniline

C28H28N2S6 — CID 100923474

IUPAC4-[(E)-2-[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-dithiol-4-yl]ethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C/C2=C(/C=C/c3ccc(N(C)C)cc3)SC(=C3SC4=C(SCCS4)S3)S2)cc1
InChIInChI=1S/C28H28N2S6/c1-29(2)21-11-5-19(6-12-21)9-15-23-24(16-10-20-7-13-22(14-8-20)30(3)4)34-27(33-23)28-35-25-26(36-28)32-18-17-31-25/h5-16H,17-18H2,1-4H3/b15-9+,16-10+
InChIKeyIFHHFMDUJOGCIO-KAVGSWPWSA-N
MW584.95 g/mol
LogP9.45
Rot. Bonds6

About 4-[(E)-2-[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-dithiol-4-yl]ethenyl]-N,N-dimethylaniline

4-[(E)-2-[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-dithiol-4-yl]ethenyl]-N,N-dimethylaniline (PubChem CID 100923474) has the molecular formula C28H28N2S6 and a molecular weight of 584.95 g/mol. Its IUPAC name is 4-[(E)-2-[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-dithiol-4-yl]ethenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(E)-2-[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-dithiol-4-yl]ethenyl]-N,N-dimethylaniline
PubChem CID100923474
Molecular FormulaC28H28N2S6
Molecular Weight584.95 g/mol
Exact Mass584.06
IUPAC Name4-[(E)-2-[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-dithiol-4-yl]ethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C/C2=C(/C=C/c3ccc(N(C)C)cc3)SC(=C3SC4=C(SCCS4)S3)S2)cc1
InChIInChI=1S/C28H28N2S6/c1-29(2)21-11-5-19(6-12-21)9-15-23-24(16-10-20-7-13-22(14-8-20)30(3)4)34-27(33-23)28-35-25-26(36-28)32-18-17-31-25/h5-16H,17-18H2,1-4H3/b15-9+,16-10+
InChIKeyIFHHFMDUJOGCIO-KAVGSWPWSA-N
XLogP9.45
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.95
LogP ≤ 59.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[(E)-2-[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-dithiol-4-yl]ethenyl]-N,N-dimethylaniline with MolForge

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Related Compounds

4,4'-Bis(dimethylamino)thiobenzophenone
CID 71045
N,N-Dimethyl-4-((phenylthio)methyl)benzenamine
CID 96780
1,6-Bis(4''-dimethylaminophenyl)-hexa-1,3,5-triene
CID 11537013
N,p-Bis(phenylthiomethyl)-N-methylaniline
CID 51952
Bis(1-(4-(dimethylamino)phenyl)-2-phenylethylene-1,2-dithiolato(2-)-S,S')nickel
CID 5489135
(Methylphenylamino)(phenylmethylthio)methane-1-thione
CID 561613
2-(4'-Dimethylaminophenyl)-1,3-dithiolane
CID 35777
Nickel, bis[1-[4-(dimethylamino)phenyl]-2-phenyl-1,2-ethenedithiolato(2-)-kappaS,kappaS']-
CID 162311
N-(4-{2-[4-(dimethylamino)phenyl]vinyl}phenyl)-N,N-dimethylamine
CID 6164638
4-(4-(Dimethylamino)phenyl-1,3-dithiole-2-thione
CID 4657539
Bis(4-dimethylaminodithiobenzil)nickel(II)
CID 50930252
Bis[1-(4-dimethylamino)phenyl-2-phenyl-1,2-ethenedithiolato]nickel(II)
CID 75584519

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-dithiol-4-yl]ethenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(E)-2-[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-dithiol-4-yl]ethenyl]-N,N-dimethylaniline (CID 100923474) is 4-[(E)-2-[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-dithiol-4-yl]ethenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(E)-2-[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-dithiol-4-yl]ethenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(E)-2-[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-dithiol-4-yl]ethenyl]-N,N-dimethylaniline is CN(C)c1ccc(/C=C/C2=C(/C=C/c3ccc(N(C)C)cc3)SC(=C3SC4=C(SCCS4)S3)S2)cc1.
What is the InChIKey of 4-[(E)-2-[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-dithiol-4-yl]ethenyl]-N,N-dimethylaniline?
The InChIKey is IFHHFMDUJOGCIO-KAVGSWPWSA-N. The full InChI is InChI=1S/C28H28N2S6/c1-29(2)21-11-5-19(6-12-21)9-15-23-24(16-10-20-7-13-22(14-8-20)30(3)4)34-27(33-23)28-35-25-26(36-28)32-18-17-31-25/h5-16H,17-18H2,1-4H3/b15-9+,16-10+.
What are the key properties of 4-[(E)-2-[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-dithiol-4-yl]ethenyl]-N,N-dimethylaniline?
4-[(E)-2-[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-dithiol-4-yl]ethenyl]-N,N-dimethylaniline has a molecular weight of 584.95 g/mol, XLogP of 9.45, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-dithiol-4-yl]ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 100923474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).