iridium;2-[2-methanidyl-4-(trifluoromethyl)phenyl]-3,3-dimethylindole

C18H15F3IrN- — CID 21063370

IUPACiridium;2-[2-methanidyl-4-(trifluoromethyl)phenyl]-3,3-dimethylindole
SMILES[CH2-]c1cc(C(F)(F)F)ccc1C1=Nc2ccccc2C1(C)C.[Ir]
InChIInChI=1S/C18H15F3N.Ir/c1-11-10-12(18(19,20)21)8-9-13(11)16-17(2,3)14-6-4-5-7-15(14)22-16;/h4-10H,1H2,2-3H3;/q-1;
InChIKeyVGEODFNCNTXNCP-UHFFFAOYSA-N
MW494.54 g/mol
LogP5.30
Rot. Bonds1

About iridium;2-[2-methanidyl-4-(trifluoromethyl)phenyl]-3,3-dimethylindole

iridium;2-[2-methanidyl-4-(trifluoromethyl)phenyl]-3,3-dimethylindole (PubChem CID 21063370) has the molecular formula C18H15F3IrN- and a molecular weight of 494.54 g/mol. Its IUPAC name is iridium;2-[2-methanidyl-4-(trifluoromethyl)phenyl]-3,3-dimethylindole.

Molecular Properties

Compound Nameiridium;2-[2-methanidyl-4-(trifluoromethyl)phenyl]-3,3-dimethylindole
PubChem CID21063370
Molecular FormulaC18H15F3IrN-
Molecular Weight494.54 g/mol
Exact Mass495.08
IUPAC Nameiridium;2-[2-methanidyl-4-(trifluoromethyl)phenyl]-3,3-dimethylindole
SMILES[CH2-]c1cc(C(F)(F)F)ccc1C1=Nc2ccccc2C1(C)C.[Ir]
InChIInChI=1S/C18H15F3N.Ir/c1-11-10-12(18(19,20)21)8-9-13(11)16-17(2,3)14-6-4-5-7-15(14)22-16;/h4-10H,1H2,2-3H3;/q-1;
InChIKeyVGEODFNCNTXNCP-UHFFFAOYSA-N
XLogP5.30
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.54
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of iridium;2-[2-methanidyl-4-(trifluoromethyl)phenyl]-3,3-dimethylindole?
The IUPAC name of iridium;2-[2-methanidyl-4-(trifluoromethyl)phenyl]-3,3-dimethylindole (CID 21063370) is iridium;2-[2-methanidyl-4-(trifluoromethyl)phenyl]-3,3-dimethylindole.
What is the SMILES notation for iridium;2-[2-methanidyl-4-(trifluoromethyl)phenyl]-3,3-dimethylindole?
The canonical SMILES for iridium;2-[2-methanidyl-4-(trifluoromethyl)phenyl]-3,3-dimethylindole is [CH2-]c1cc(C(F)(F)F)ccc1C1=Nc2ccccc2C1(C)C.[Ir].
What is the InChIKey of iridium;2-[2-methanidyl-4-(trifluoromethyl)phenyl]-3,3-dimethylindole?
The InChIKey is VGEODFNCNTXNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N.Ir/c1-11-10-12(18(19,20)21)8-9-13(11)16-17(2,3)14-6-4-5-7-15(14)22-16;/h4-10H,1H2,2-3H3;/q-1;.
What are the key properties of iridium;2-[2-methanidyl-4-(trifluoromethyl)phenyl]-3,3-dimethylindole?
iridium;2-[2-methanidyl-4-(trifluoromethyl)phenyl]-3,3-dimethylindole has a molecular weight of 494.54 g/mol, XLogP of 5.30, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-[2-methanidyl-4-(trifluoromethyl)phenyl]-3,3-dimethylindole is sourced from PubChem (CID 21063370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).