tris(dimethyl-[9-(trifluoromethyl)phenothiazin-3-ylidene]azanium);triiodide

C45H36F9I3N6S3 — CID 86667002

IUPACtris(dimethyl-[9-(trifluoromethyl)phenothiazin-3-ylidene]azanium);triiodide
SMILESC[N+](C)=c1ccc2nc3c(C(F)(F)F)cccc3sc-2c1.C[N+](C)=c1ccc2nc3c(C(F)(F)F)cccc3sc-2c1.C[N+](C)=c1ccc2nc3c(C(F)(F)F)cccc3sc-2c1.[I-].[I-].[I-]
InChIInChI=1S/3C15H12F3N2S.3HI/c3*1-20(2)9-6-7-11-13(8-9)21-12-5-3-4-10(14(12)19-11)15(16,17)18;;;/h3*3-8H,1-2H3;3*1H/q3*+1;;;/p-3
InChIKeyMCWUJARELGQLSB-UHFFFAOYSA-K
MW1308.72 g/mol
LogP1.37
Rot. Bonds

About tris(dimethyl-[9-(trifluoromethyl)phenothiazin-3-ylidene]azanium);triiodide

tris(dimethyl-[9-(trifluoromethyl)phenothiazin-3-ylidene]azanium);triiodide (PubChem CID 86667002) has the molecular formula C45H36F9I3N6S3 and a molecular weight of 1308.72 g/mol. Its IUPAC name is tris(dimethyl-[9-(trifluoromethyl)phenothiazin-3-ylidene]azanium);triiodide.

Molecular Properties

Compound Nametris(dimethyl-[9-(trifluoromethyl)phenothiazin-3-ylidene]azanium);triiodide
PubChem CID86667002
Molecular FormulaC45H36F9I3N6S3
Molecular Weight1308.72 g/mol
Exact Mass1307.92
IUPAC Nametris(dimethyl-[9-(trifluoromethyl)phenothiazin-3-ylidene]azanium);triiodide
SMILESC[N+](C)=c1ccc2nc3c(C(F)(F)F)cccc3sc-2c1.C[N+](C)=c1ccc2nc3c(C(F)(F)F)cccc3sc-2c1.C[N+](C)=c1ccc2nc3c(C(F)(F)F)cccc3sc-2c1.[I-].[I-].[I-]
InChIInChI=1S/3C15H12F3N2S.3HI/c3*1-20(2)9-6-7-11-13(8-9)21-12-5-3-4-10(14(12)19-11)15(16,17)18;;;/h3*3-8H,1-2H3;3*1H/q3*+1;;;/p-3
InChIKeyMCWUJARELGQLSB-UHFFFAOYSA-K
XLogP1.37
TPSA47.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms66
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001308.72
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(dimethyl-[9-(trifluoromethyl)phenothiazin-3-ylidene]azanium);triiodide?
The IUPAC name of tris(dimethyl-[9-(trifluoromethyl)phenothiazin-3-ylidene]azanium);triiodide (CID 86667002) is tris(dimethyl-[9-(trifluoromethyl)phenothiazin-3-ylidene]azanium);triiodide.
What is the SMILES notation for tris(dimethyl-[9-(trifluoromethyl)phenothiazin-3-ylidene]azanium);triiodide?
The canonical SMILES for tris(dimethyl-[9-(trifluoromethyl)phenothiazin-3-ylidene]azanium);triiodide is C[N+](C)=c1ccc2nc3c(C(F)(F)F)cccc3sc-2c1.C[N+](C)=c1ccc2nc3c(C(F)(F)F)cccc3sc-2c1.C[N+](C)=c1ccc2nc3c(C(F)(F)F)cccc3sc-2c1.[I-].[I-].[I-].
What is the InChIKey of tris(dimethyl-[9-(trifluoromethyl)phenothiazin-3-ylidene]azanium);triiodide?
The InChIKey is MCWUJARELGQLSB-UHFFFAOYSA-K. The full InChI is InChI=1S/3C15H12F3N2S.3HI/c3*1-20(2)9-6-7-11-13(8-9)21-12-5-3-4-10(14(12)19-11)15(16,17)18;;;/h3*3-8H,1-2H3;3*1H/q3*+1;;;/p-3.
What are the key properties of tris(dimethyl-[9-(trifluoromethyl)phenothiazin-3-ylidene]azanium);triiodide?
tris(dimethyl-[9-(trifluoromethyl)phenothiazin-3-ylidene]azanium);triiodide has a molecular weight of 1308.72 g/mol, XLogP of 1.37, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(dimethyl-[9-(trifluoromethyl)phenothiazin-3-ylidene]azanium);triiodide is sourced from PubChem (CID 86667002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).