iridium;2-(3-methanidyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine

C15H9F3IrNS- — CID 20749485

IUPACiridium;2-(3-methanidyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine
SMILES[CH2-]c1c(-c2ccc(C(F)(F)F)cn2)sc2ccccc12.[Ir]
InChIInChI=1S/C15H9F3NS.Ir/c1-9-11-4-2-3-5-13(11)20-14(9)12-7-6-10(8-19-12)15(16,17)18;/h2-8H,1H2;/q-1;
InChIKeyGPDQUZBUXKQBED-UHFFFAOYSA-N
MW484.52 g/mol
LogP5.16
Rot. Bonds1

About iridium;2-(3-methanidyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine

iridium;2-(3-methanidyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine (PubChem CID 20749485) has the molecular formula C15H9F3IrNS- and a molecular weight of 484.52 g/mol. Its IUPAC name is iridium;2-(3-methanidyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Nameiridium;2-(3-methanidyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine
PubChem CID20749485
Molecular FormulaC15H9F3IrNS-
Molecular Weight484.52 g/mol
Exact Mass485.00
IUPAC Nameiridium;2-(3-methanidyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine
SMILES[CH2-]c1c(-c2ccc(C(F)(F)F)cn2)sc2ccccc12.[Ir]
InChIInChI=1S/C15H9F3NS.Ir/c1-9-11-4-2-3-5-13(11)20-14(9)12-7-6-10(8-19-12)15(16,17)18;/h2-8H,1H2;/q-1;
InChIKeyGPDQUZBUXKQBED-UHFFFAOYSA-N
XLogP5.16
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.52
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-Thienyl)quinoline
CID 10242258
7-Fluoro-3-thiophen-3-yl-quinoline
CID 10398928
5-Fluoro-3-thiophen-3-yl-quinoline
CID 10421346
(-)-(R)-2-(1-(2-(2-(azetidin-1-yl)ethyl)benzo[b]thiophen-3-yl)ethyl)pyridine
CID 46884063
6,7-Difluoro-3-thiophen-3-yl-quinoline
CID 10106010
(-)-(R)-2-(3-(1-(5-fluoropyridin-2-yl)ethyl)benzo[b]thiophen-2-yl)-N,N-dimethylethanamine
CID 11493620
(-)-(R)-N,N-dimethyl-2-(3-(1-(3-methylpyridin-2-yl)ethyl)benzo[b]thiophen-2-yl)ethanamine
CID 11500781
(-)-(R)-2-(1-(2-(2-(pyrrolidin-1-yl)ethyl)benzo[b]thiophen-3-yl)ethyl)pyridine
CID 11508317
(+)-(S)-N,N-dimethyl-2-(3-(1-(pyridin-3-yl)ethyl)benzo[b]thiophen-2-yl)ethanamine
CID 11515125
(+)-(S)-N,N-dimethyl-2-(3-(1-(pyridin-2-yl)ethyl)benzo[b]thiophen-2-yl)ethanamine
CID 11551351
Benzo[B]thiophene-2-ethanamine, N,N-dimethyl-3-[1-(2-pyridinyl)ethyl]-
CID 11580426
Benzo(b)thiophene-2-ethanamine, N,N-dimethyl-3-((1R)-1-(2-pyridinyl)ethyl)-
CID 11580427

Frequently Asked Questions

What is the IUPAC name of iridium;2-(3-methanidyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine?
The IUPAC name of iridium;2-(3-methanidyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine (CID 20749485) is iridium;2-(3-methanidyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine.
What is the SMILES notation for iridium;2-(3-methanidyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine?
The canonical SMILES for iridium;2-(3-methanidyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine is [CH2-]c1c(-c2ccc(C(F)(F)F)cn2)sc2ccccc12.[Ir].
What is the InChIKey of iridium;2-(3-methanidyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine?
The InChIKey is GPDQUZBUXKQBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3NS.Ir/c1-9-11-4-2-3-5-13(11)20-14(9)12-7-6-10(8-19-12)15(16,17)18;/h2-8H,1H2;/q-1;.
What are the key properties of iridium;2-(3-methanidyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine?
iridium;2-(3-methanidyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine has a molecular weight of 484.52 g/mol, XLogP of 5.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-(3-methanidyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 20749485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).