iridium;4-methyl-5-pyridin-3-yl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine

C29H20F3IrN3-2 — CID 168822178

IUPACiridium;4-methyl-5-pyridin-3-yl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine
SMILESCc1cc(-c2[c-]cc(C(F)(F)F)cc2)ncc1-c1cccnc1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C18H12F3N2.C11H8N.Ir/c1-12-9-17(13-4-6-15(7-5-13)18(19,20)21)23-11-16(12)14-3-2-8-22-10-14;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-4,6-11H,1H3;1-6,8-9H;/q2*-1;
InChIKeyOJKGQCGLCGQPJV-UHFFFAOYSA-N
MW659.71 g/mol
LogP7.48
Rot. Bonds3

About iridium;4-methyl-5-pyridin-3-yl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine

iridium;4-methyl-5-pyridin-3-yl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine (PubChem CID 168822178) has the molecular formula C29H20F3IrN3-2 and a molecular weight of 659.71 g/mol. Its IUPAC name is iridium;4-methyl-5-pyridin-3-yl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine.

Molecular Properties

Compound Nameiridium;4-methyl-5-pyridin-3-yl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine
PubChem CID168822178
Molecular FormulaC29H20F3IrN3-2
Molecular Weight659.71 g/mol
Exact Mass660.12
IUPAC Nameiridium;4-methyl-5-pyridin-3-yl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine
SMILESCc1cc(-c2[c-]cc(C(F)(F)F)cc2)ncc1-c1cccnc1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C18H12F3N2.C11H8N.Ir/c1-12-9-17(13-4-6-15(7-5-13)18(19,20)21)23-11-16(12)14-3-2-8-22-10-14;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-4,6-11H,1H3;1-6,8-9H;/q2*-1;
InChIKeyOJKGQCGLCGQPJV-UHFFFAOYSA-N
XLogP7.48
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.71
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Anabasamine
CID 161313
Anabasamine hydrochloride
CID 438950
2,5-Dipyridin-2-ylpyridine
CID 4580671
tetrakis(N-methyl-4-pyridiniumyl)porphine manganese(III) complex
CID 5486195
2,6-Bis(2-pyridyl)-4-phenylpyridine
CID 4407216
(1R,2R,4R)-2-[5-(6-fluoro-2-pyridinyl)-3-pyridinyl]-7-methyl-7-azabicyclo[2.2.1]heptane
CID 44593644
2-Phenyl-5-[(5-phenyl-3-pyridinyl)methyl]pyridine
CID 73356736
2-Methyl-5-(2-(pyridin-3-yl)ethyl)-2,3,4,5-tetrahydro-1h-pyrido[4,3-b]indole
CID 44224259
4-[2-(3,4-Difluoro-phenyl)-5-(1-methyl-piperidin-4-yl)-1H-pyrrol-3-yl]-pyridine
CID 44399450
4-[5-(1-Methyl-piperidin-4-yl)-2-(4-trifluoromethyl-phenyl)-1H-pyrrol-3-yl]-pyridine
CID 44399627
8-fluoro-2-methyl-5-(2-(pyridin-2-yl)ethyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 54579956
2-methyl-5-(2-(pyridin-4-yl)ethyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 54579957

Frequently Asked Questions

What is the IUPAC name of iridium;4-methyl-5-pyridin-3-yl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine?
The IUPAC name of iridium;4-methyl-5-pyridin-3-yl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine (CID 168822178) is iridium;4-methyl-5-pyridin-3-yl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine.
What is the SMILES notation for iridium;4-methyl-5-pyridin-3-yl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine?
The canonical SMILES for iridium;4-methyl-5-pyridin-3-yl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine is Cc1cc(-c2[c-]cc(C(F)(F)F)cc2)ncc1-c1cccnc1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium;4-methyl-5-pyridin-3-yl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine?
The InChIKey is OJKGQCGLCGQPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N2.C11H8N.Ir/c1-12-9-17(13-4-6-15(7-5-13)18(19,20)21)23-11-16(12)14-3-2-8-22-10-14;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-4,6-11H,1H3;1-6,8-9H;/q2*-1;.
What are the key properties of iridium;4-methyl-5-pyridin-3-yl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine?
iridium;4-methyl-5-pyridin-3-yl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine has a molecular weight of 659.71 g/mol, XLogP of 7.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;4-methyl-5-pyridin-3-yl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine is sourced from PubChem (CID 168822178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).