5-(diiodo-λ3-iodanyl)-N,N-dimethyl-9-(trifluoromethyl)phenothiazin-3-amine

C15H12F3I3N2S — CID 141315255

IUPAC5-(diiodo-λ3-iodanyl)-N,N-dimethyl-9-(trifluoromethyl)phenothiazin-3-amine
SMILESCN(C)c1ccc2c(c1)=S(I(I)I)c1cccc(C(F)(F)F)c1N=2
InChIInChI=1S/C15H12F3I3N2S/c1-23(2)9-6-7-11-13(8-9)24(21(19)20)12-5-3-4-10(14(12)22-11)15(16,17)18/h3-8H,1-2H3
InChIKeyWICDSNGSZJQLJD-UHFFFAOYSA-N
MW690.05 g/mol
LogP6.74
Rot. Bonds2

About 5-(diiodo-λ3-iodanyl)-N,N-dimethyl-9-(trifluoromethyl)phenothiazin-3-amine

5-(diiodo-λ3-iodanyl)-N,N-dimethyl-9-(trifluoromethyl)phenothiazin-3-amine (PubChem CID 141315255) has the molecular formula C15H12F3I3N2S and a molecular weight of 690.05 g/mol. Its IUPAC name is 5-(diiodo-λ3-iodanyl)-N,N-dimethyl-9-(trifluoromethyl)phenothiazin-3-amine.

Molecular Properties

Compound Name5-(diiodo-λ3-iodanyl)-N,N-dimethyl-9-(trifluoromethyl)phenothiazin-3-amine
PubChem CID141315255
Molecular FormulaC15H12F3I3N2S
Molecular Weight690.05 g/mol
Exact Mass689.78
IUPAC Name5-(diiodo-λ3-iodanyl)-N,N-dimethyl-9-(trifluoromethyl)phenothiazin-3-amine
SMILESCN(C)c1ccc2c(c1)=S(I(I)I)c1cccc(C(F)(F)F)c1N=2
InChIInChI=1S/C15H12F3I3N2S/c1-23(2)9-6-7-11-13(8-9)24(21(19)20)12-5-3-4-10(14(12)22-11)15(16,17)18/h3-8H,1-2H3
InChIKeyWICDSNGSZJQLJD-UHFFFAOYSA-N
XLogP6.74
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.05
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(diiodo-λ3-iodanyl)-N,N-dimethyl-9-(trifluoromethyl)phenothiazin-3-amine?
The IUPAC name of 5-(diiodo-λ3-iodanyl)-N,N-dimethyl-9-(trifluoromethyl)phenothiazin-3-amine (CID 141315255) is 5-(diiodo-λ3-iodanyl)-N,N-dimethyl-9-(trifluoromethyl)phenothiazin-3-amine.
What is the SMILES notation for 5-(diiodo-λ3-iodanyl)-N,N-dimethyl-9-(trifluoromethyl)phenothiazin-3-amine?
The canonical SMILES for 5-(diiodo-λ3-iodanyl)-N,N-dimethyl-9-(trifluoromethyl)phenothiazin-3-amine is CN(C)c1ccc2c(c1)=S(I(I)I)c1cccc(C(F)(F)F)c1N=2.
What is the InChIKey of 5-(diiodo-λ3-iodanyl)-N,N-dimethyl-9-(trifluoromethyl)phenothiazin-3-amine?
The InChIKey is WICDSNGSZJQLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3I3N2S/c1-23(2)9-6-7-11-13(8-9)24(21(19)20)12-5-3-4-10(14(12)22-11)15(16,17)18/h3-8H,1-2H3.
What are the key properties of 5-(diiodo-λ3-iodanyl)-N,N-dimethyl-9-(trifluoromethyl)phenothiazin-3-amine?
5-(diiodo-λ3-iodanyl)-N,N-dimethyl-9-(trifluoromethyl)phenothiazin-3-amine has a molecular weight of 690.05 g/mol, XLogP of 6.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diiodo-λ3-iodanyl)-N,N-dimethyl-9-(trifluoromethyl)phenothiazin-3-amine is sourced from PubChem (CID 141315255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).