4-[1-chloro-5-[4-(dimethylamino)phenyl]-1λ4,2-dithia-4-azacyclopenta-3,5-dien-3-yl]-N,N-dimethylaniline;trichloroiron

C18H20Cl4FeN3S2 — CID 12501354

IUPAC4-[1-chloro-5-[4-(dimethylamino)phenyl]-1λ4,2-dithia-4-azacyclopenta-3,5-dien-3-yl]-N,N-dimethylaniline;trichloroiron
SMILESCN(C)c1ccc(C2=NC(c3ccc(N(C)C)cc3)=S(Cl)S2)cc1.Cl[Fe](Cl)Cl
InChIInChI=1S/C18H20ClN3S2.3ClH.Fe/c1-21(2)15-9-5-13(6-10-15)17-20-18(24(19)23-17)14-7-11-16(12-8-14)22(3)4;;;;/h5-12H,1-4H3;3*1H;/q;;;;+3/p-3
InChIKeyDUYQCHSEKYNZOU-UHFFFAOYSA-K
MW540.17 g/mol
LogP6.89
Rot. Bonds4

About 4-[1-chloro-5-[4-(dimethylamino)phenyl]-1λ4,2-dithia-4-azacyclopenta-3,5-dien-3-yl]-N,N-dimethylaniline;trichloroiron

4-[1-chloro-5-[4-(dimethylamino)phenyl]-1λ4,2-dithia-4-azacyclopenta-3,5-dien-3-yl]-N,N-dimethylaniline;trichloroiron (PubChem CID 12501354) has the molecular formula C18H20Cl4FeN3S2 and a molecular weight of 540.17 g/mol. Its IUPAC name is 4-[1-chloro-5-[4-(dimethylamino)phenyl]-1λ4,2-dithia-4-azacyclopenta-3,5-dien-3-yl]-N,N-dimethylaniline;trichloroiron.

Molecular Properties

Compound Name4-[1-chloro-5-[4-(dimethylamino)phenyl]-1λ4,2-dithia-4-azacyclopenta-3,5-dien-3-yl]-N,N-dimethylaniline;trichloroiron
PubChem CID12501354
Molecular FormulaC18H20Cl4FeN3S2
Molecular Weight540.17 g/mol
Exact Mass537.92
IUPAC Name4-[1-chloro-5-[4-(dimethylamino)phenyl]-1λ4,2-dithia-4-azacyclopenta-3,5-dien-3-yl]-N,N-dimethylaniline;trichloroiron
SMILESCN(C)c1ccc(C2=NC(c3ccc(N(C)C)cc3)=S(Cl)S2)cc1.Cl[Fe](Cl)Cl
InChIInChI=1S/C18H20ClN3S2.3ClH.Fe/c1-21(2)15-9-5-13(6-10-15)17-20-18(24(19)23-17)14-7-11-16(12-8-14)22(3)4;;;;/h5-12H,1-4H3;3*1H;/q;;;;+3/p-3
InChIKeyDUYQCHSEKYNZOU-UHFFFAOYSA-K
XLogP6.89
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.17
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-chloro-5-[4-(dimethylamino)phenyl]-1λ4,2-dithia-4-azacyclopenta-3,5-dien-3-yl]-N,N-dimethylaniline;trichloroiron?
The IUPAC name of 4-[1-chloro-5-[4-(dimethylamino)phenyl]-1λ4,2-dithia-4-azacyclopenta-3,5-dien-3-yl]-N,N-dimethylaniline;trichloroiron (CID 12501354) is 4-[1-chloro-5-[4-(dimethylamino)phenyl]-1λ4,2-dithia-4-azacyclopenta-3,5-dien-3-yl]-N,N-dimethylaniline;trichloroiron.
What is the SMILES notation for 4-[1-chloro-5-[4-(dimethylamino)phenyl]-1λ4,2-dithia-4-azacyclopenta-3,5-dien-3-yl]-N,N-dimethylaniline;trichloroiron?
The canonical SMILES for 4-[1-chloro-5-[4-(dimethylamino)phenyl]-1λ4,2-dithia-4-azacyclopenta-3,5-dien-3-yl]-N,N-dimethylaniline;trichloroiron is CN(C)c1ccc(C2=NC(c3ccc(N(C)C)cc3)=S(Cl)S2)cc1.Cl[Fe](Cl)Cl.
What is the InChIKey of 4-[1-chloro-5-[4-(dimethylamino)phenyl]-1λ4,2-dithia-4-azacyclopenta-3,5-dien-3-yl]-N,N-dimethylaniline;trichloroiron?
The InChIKey is DUYQCHSEKYNZOU-UHFFFAOYSA-K. The full InChI is InChI=1S/C18H20ClN3S2.3ClH.Fe/c1-21(2)15-9-5-13(6-10-15)17-20-18(24(19)23-17)14-7-11-16(12-8-14)22(3)4;;;;/h5-12H,1-4H3;3*1H;/q;;;;+3/p-3.
What are the key properties of 4-[1-chloro-5-[4-(dimethylamino)phenyl]-1λ4,2-dithia-4-azacyclopenta-3,5-dien-3-yl]-N,N-dimethylaniline;trichloroiron?
4-[1-chloro-5-[4-(dimethylamino)phenyl]-1λ4,2-dithia-4-azacyclopenta-3,5-dien-3-yl]-N,N-dimethylaniline;trichloroiron has a molecular weight of 540.17 g/mol, XLogP of 6.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-chloro-5-[4-(dimethylamino)phenyl]-1λ4,2-dithia-4-azacyclopenta-3,5-dien-3-yl]-N,N-dimethylaniline;trichloroiron is sourced from PubChem (CID 12501354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).