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

C30H19F3IrN — CID 168823338

IUPACiridium(3+);3-phenyl-1-phenylbenzene-6-ide;2-[2-(trifluoromethyl)benzene-6-id-1-yl]pyridine
SMILESFC(F)(F)c1ccc[c-]c1-c1ccccn1.[Ir+3].[c-]1ccccc1-c1[c-]ccc(-c2ccccc2)c1
InChIInChI=1S/C18H12.C12H7F3N.Ir/c1-3-8-15(9-4-1)17-12-7-13-18(14-17)16-10-5-2-6-11-16;13-12(14,15)10-6-2-1-5-9(10)11-7-3-4-8-16-11;/h1-10,12,14H;1-4,6-8H;/q-2;-1;+3
InChIKeyMJRGMHLMDWPZOV-UHFFFAOYSA-N
MW642.70 g/mol
LogP8.19
Rot. Bonds3

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

iridium(3+);3-phenyl-1-phenylbenzene-6-ide;2-[2-(trifluoromethyl)benzene-6-id-1-yl]pyridine (PubChem CID 168823338) has the molecular formula C30H19F3IrN and a molecular weight of 642.70 g/mol. Its IUPAC name is iridium(3+);3-phenyl-1-phenylbenzene-6-ide;2-[2-(trifluoromethyl)benzene-6-id-1-yl]pyridine.

Molecular Properties

Compound Nameiridium(3+);3-phenyl-1-phenylbenzene-6-ide;2-[2-(trifluoromethyl)benzene-6-id-1-yl]pyridine
PubChem CID168823338
Molecular FormulaC30H19F3IrN
Molecular Weight642.70 g/mol
Exact Mass643.11
IUPAC Nameiridium(3+);3-phenyl-1-phenylbenzene-6-ide;2-[2-(trifluoromethyl)benzene-6-id-1-yl]pyridine
SMILESFC(F)(F)c1ccc[c-]c1-c1ccccn1.[Ir+3].[c-]1ccccc1-c1[c-]ccc(-c2ccccc2)c1
InChIInChI=1S/C18H12.C12H7F3N.Ir/c1-3-8-15(9-4-1)17-12-7-13-18(14-17)16-10-5-2-6-11-16;13-12(14,15)10-6-2-1-5-9(10)11-7-3-4-8-16-11;/h1-10,12,14H;1-4,6-8H;/q-2;-1;+3
InChIKeyMJRGMHLMDWPZOV-UHFFFAOYSA-N
XLogP8.19
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.70
LogP ≤ 58.19
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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Related Compounds

iridium;2-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine
CID 171461304
2-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium
CID 140587213
bis(4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);tris(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine)
CID 160793818
1-(1-deuterio-1-phenylethyl)-3-phenylbenzene-4-ide;iridium(3+);2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 162710622
2-(2,5-difluorobenzene-6-id-1-yl)pyridine;iridium;4-phenyl-2-phenylpyridine
CID 168823015
iridium;tris(2-phenylpyridine)
CID 23386734
4-(2,2-dimethylpropyl)-2-phenylpyridine;iridium;2-[2-(2-phenylpropan-2-yl)benzene-6-id-1-yl]pyridine
CID 162709558
2-[3-(3,5-difluorophenyl)benzene-6-id-1-yl]pyridine;iridium
CID 58658159
1-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;1-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]isoquinoline;tris(iridium);tris(1-phenylisoquinoline)
CID 159344194
iridium;2-phenylpyridine;4-phenyl-2-(2,4,5-trifluorobenzene-6-id-1-yl)pyridine
CID 168821993
2-(2,4-difluorobenzene-6-id-1-yl)-4-phenylpyridine;iridium;2-phenylpyridine
CID 168821524
iridium(3+);bis(2-phenylpyridine);2-[3-(4-prop-2-enylphenyl)benzene-6-id-1-yl]pyridine
CID 59800942

Frequently Asked Questions

What is the IUPAC name of iridium(3+);3-phenyl-1-phenylbenzene-6-ide;2-[2-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
The IUPAC name of iridium(3+);3-phenyl-1-phenylbenzene-6-ide;2-[2-(trifluoromethyl)benzene-6-id-1-yl]pyridine (CID 168823338) is iridium(3+);3-phenyl-1-phenylbenzene-6-ide;2-[2-(trifluoromethyl)benzene-6-id-1-yl]pyridine.
What is the SMILES notation for iridium(3+);3-phenyl-1-phenylbenzene-6-ide;2-[2-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
The canonical SMILES for iridium(3+);3-phenyl-1-phenylbenzene-6-ide;2-[2-(trifluoromethyl)benzene-6-id-1-yl]pyridine is FC(F)(F)c1ccc[c-]c1-c1ccccn1.[Ir+3].[c-]1ccccc1-c1[c-]ccc(-c2ccccc2)c1.
What is the InChIKey of iridium(3+);3-phenyl-1-phenylbenzene-6-ide;2-[2-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
The InChIKey is MJRGMHLMDWPZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12.C12H7F3N.Ir/c1-3-8-15(9-4-1)17-12-7-13-18(14-17)16-10-5-2-6-11-16;13-12(14,15)10-6-2-1-5-9(10)11-7-3-4-8-16-11;/h1-10,12,14H;1-4,6-8H;/q-2;-1;+3.
What are the key properties of iridium(3+);3-phenyl-1-phenylbenzene-6-ide;2-[2-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
iridium(3+);3-phenyl-1-phenylbenzene-6-ide;2-[2-(trifluoromethyl)benzene-6-id-1-yl]pyridine has a molecular weight of 642.70 g/mol, XLogP of 8.19, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);3-phenyl-1-phenylbenzene-6-ide;2-[2-(trifluoromethyl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 168823338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).