iridium;2-phenylpyridine;2-[3-[2-(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine

C29H19F3IrN2-2 — CID 58658179

IUPACiridium;2-phenylpyridine;2-[3-[2-(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine
SMILESFC(F)(F)c1ccccc1-c1cc[c-]c(-c2ccccn2)c1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C18H11F3N.C11H8N.Ir/c19-18(20,21)16-9-2-1-8-15(16)13-6-5-7-14(12-13)17-10-3-4-11-22-17;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-6,8-12H;1-6,8-9H;/q2*-1;
InChIKeyXQZABODLZRSHKG-UHFFFAOYSA-N
MW644.70 g/mol
LogP7.78
Rot. Bonds3

About iridium;2-phenylpyridine;2-[3-[2-(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine

iridium;2-phenylpyridine;2-[3-[2-(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine (PubChem CID 58658179) has the molecular formula C29H19F3IrN2-2 and a molecular weight of 644.70 g/mol. Its IUPAC name is iridium;2-phenylpyridine;2-[3-[2-(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine.

Molecular Properties

Compound Nameiridium;2-phenylpyridine;2-[3-[2-(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine
PubChem CID58658179
Molecular FormulaC29H19F3IrN2-2
Molecular Weight644.70 g/mol
Exact Mass645.11
IUPAC Nameiridium;2-phenylpyridine;2-[3-[2-(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine
SMILESFC(F)(F)c1ccccc1-c1cc[c-]c(-c2ccccn2)c1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C18H11F3N.C11H8N.Ir/c19-18(20,21)16-9-2-1-8-15(16)13-6-5-7-14(12-13)17-10-3-4-11-22-17;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-6,8-12H;1-6,8-9H;/q2*-1;
InChIKeyXQZABODLZRSHKG-UHFFFAOYSA-N
XLogP7.78
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.70
LogP ≤ 57.78
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

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1-(4-Fluoro-phenyl)-3-[4-(4-phenyl-piperidin-1-yl)-butyl]-1H-indole
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2-Phenyl-5-[(5-phenyl-3-pyridinyl)methyl]pyridine
CID 73356736
8-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-2,3,4,6,9,9a-hexahydro-1H-quinolizine
CID 9842494
8-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-2,3,4,6,7,9a-hexahydro-1H-quinolizine
CID 10177362
N,N-dimethyl-2-[3-(pyridin-2-ylmethyl)-1H-inden-2-yl]ethanamine
CID 10880435

Frequently Asked Questions

What is the IUPAC name of iridium;2-phenylpyridine;2-[3-[2-(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine?
The IUPAC name of iridium;2-phenylpyridine;2-[3-[2-(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine (CID 58658179) is iridium;2-phenylpyridine;2-[3-[2-(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine.
What is the SMILES notation for iridium;2-phenylpyridine;2-[3-[2-(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine?
The canonical SMILES for iridium;2-phenylpyridine;2-[3-[2-(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine is FC(F)(F)c1ccccc1-c1cc[c-]c(-c2ccccn2)c1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium;2-phenylpyridine;2-[3-[2-(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine?
The InChIKey is XQZABODLZRSHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N.C11H8N.Ir/c19-18(20,21)16-9-2-1-8-15(16)13-6-5-7-14(12-13)17-10-3-4-11-22-17;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-6,8-12H;1-6,8-9H;/q2*-1;.
What are the key properties of iridium;2-phenylpyridine;2-[3-[2-(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine?
iridium;2-phenylpyridine;2-[3-[2-(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine has a molecular weight of 644.70 g/mol, XLogP of 7.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-phenylpyridine;2-[3-[2-(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 58658179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).