iridium;2-(2-methylbenzene-6-id-1-yl)pyridine;(2,2,2-trifluoro-1-hydroxyethylidene)oxidanium

C14H12F3IrNO2 — CID 58986704

IUPACiridium;2-(2-methylbenzene-6-id-1-yl)pyridine;(2,2,2-trifluoro-1-hydroxyethylidene)oxidanium
SMILESCc1ccc[c-]c1-c1ccccn1.[H]/[O+]=C(/O)C(F)(F)F.[Ir]
InChIInChI=1S/C12H10N.C2HF3O2.Ir/c1-10-6-2-3-7-11(10)12-8-4-5-9-13-12;3-2(4,5)1(6)7;/h2-6,8-9H,1H3;(H,6,7);/q-1;;/p+1
InChIKeyYSOYJFZHKDYPQZ-UHFFFAOYSA-O
MW475.47 g/mol
LogP3.46
Rot. Bonds1

About iridium;2-(2-methylbenzene-6-id-1-yl)pyridine;(2,2,2-trifluoro-1-hydroxyethylidene)oxidanium

iridium;2-(2-methylbenzene-6-id-1-yl)pyridine;(2,2,2-trifluoro-1-hydroxyethylidene)oxidanium (PubChem CID 58986704) has the molecular formula C14H12F3IrNO2 and a molecular weight of 475.47 g/mol. Its IUPAC name is iridium;2-(2-methylbenzene-6-id-1-yl)pyridine;(2,2,2-trifluoro-1-hydroxyethylidene)oxidanium.

Molecular Properties

Compound Nameiridium;2-(2-methylbenzene-6-id-1-yl)pyridine;(2,2,2-trifluoro-1-hydroxyethylidene)oxidanium
PubChem CID58986704
Molecular FormulaC14H12F3IrNO2
Molecular Weight475.47 g/mol
Exact Mass476.04
IUPAC Nameiridium;2-(2-methylbenzene-6-id-1-yl)pyridine;(2,2,2-trifluoro-1-hydroxyethylidene)oxidanium
SMILESCc1ccc[c-]c1-c1ccccn1.[H]/[O+]=C(/O)C(F)(F)F.[Ir]
InChIInChI=1S/C12H10N.C2HF3O2.Ir/c1-10-6-2-3-7-11(10)12-8-4-5-9-13-12;3-2(4,5)1(6)7;/h2-6,8-9H,1H3;(H,6,7);/q-1;;/p+1
InChIKeyYSOYJFZHKDYPQZ-UHFFFAOYSA-O
XLogP3.46
TPSA54.52 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxyethylideneoxidanium;iridium;3-methyl-2-(2-methylbenzene-6-id-1-yl)pyridine
CID 58986597
iridium;1-methyl-2-phenylbenzene-3-ide;bis(2-phenylpyridine)
CID 168726074
2-(2-fluorobenzene-6-id-1-yl)pyridine;iridium
CID 21044153
[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2-phenylpyridine
CID 58695341
iridium;2-phenylpyridine;pyridine-2-carboxylic acid
CID 23568206
acetic acid;bis(iridium);bis(2-phenylpyridine)
CID 58163263
2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
CID 58881160
iridium(3+);3-phenyl-1-phenylbenzene-6-ide;2-[2-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 168823338
4-hydroxypent-3-en-2-one;pentakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;tetrakis(2-(3-methylbenzene-6-id-1-yl)pyridine);tris(4-methyl-5-phenyl-2-phenylpyridine)
CID 161433319
iridium;5-(2-methylphenyl)-2-phenylpyridine;2-phenylpyridine
CID 58435113
iridium;tris(2-phenylpyridine)
CID 23386734
2-(2-methylphenyl)pyridine
CID 144596153

Frequently Asked Questions

What is the IUPAC name of iridium;2-(2-methylbenzene-6-id-1-yl)pyridine;(2,2,2-trifluoro-1-hydroxyethylidene)oxidanium?
The IUPAC name of iridium;2-(2-methylbenzene-6-id-1-yl)pyridine;(2,2,2-trifluoro-1-hydroxyethylidene)oxidanium (CID 58986704) is iridium;2-(2-methylbenzene-6-id-1-yl)pyridine;(2,2,2-trifluoro-1-hydroxyethylidene)oxidanium.
What is the SMILES notation for iridium;2-(2-methylbenzene-6-id-1-yl)pyridine;(2,2,2-trifluoro-1-hydroxyethylidene)oxidanium?
The canonical SMILES for iridium;2-(2-methylbenzene-6-id-1-yl)pyridine;(2,2,2-trifluoro-1-hydroxyethylidene)oxidanium is Cc1ccc[c-]c1-c1ccccn1.[H]/[O+]=C(/O)C(F)(F)F.[Ir].
What is the InChIKey of iridium;2-(2-methylbenzene-6-id-1-yl)pyridine;(2,2,2-trifluoro-1-hydroxyethylidene)oxidanium?
The InChIKey is YSOYJFZHKDYPQZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H10N.C2HF3O2.Ir/c1-10-6-2-3-7-11(10)12-8-4-5-9-13-12;3-2(4,5)1(6)7;/h2-6,8-9H,1H3;(H,6,7);/q-1;;/p+1.
What are the key properties of iridium;2-(2-methylbenzene-6-id-1-yl)pyridine;(2,2,2-trifluoro-1-hydroxyethylidene)oxidanium?
iridium;2-(2-methylbenzene-6-id-1-yl)pyridine;(2,2,2-trifluoro-1-hydroxyethylidene)oxidanium has a molecular weight of 475.47 g/mol, XLogP of 3.46, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-(2-methylbenzene-6-id-1-yl)pyridine;(2,2,2-trifluoro-1-hydroxyethylidene)oxidanium is sourced from PubChem (CID 58986704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).