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

C30H21F3IrN2-2 — CID 168822117

IUPACiridium;4-methyl-3-phenyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine
SMILESCc1ccnc(-c2[c-]cc(C(F)(F)F)cc2)c1-c1ccccc1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C19H13F3N.C11H8N.Ir/c1-13-11-12-23-18(17(13)14-5-3-2-4-6-14)15-7-9-16(10-8-15)19(20,21)22;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-7,9-12H,1H3;1-6,8-9H;/q2*-1;
InChIKeyCHEACLQKKAFKEW-UHFFFAOYSA-N
MW658.72 g/mol
LogP8.09
Rot. Bonds3

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

iridium;4-methyl-3-phenyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine (PubChem CID 168822117) has the molecular formula C30H21F3IrN2-2 and a molecular weight of 658.72 g/mol. Its IUPAC name is iridium;4-methyl-3-phenyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine.

Molecular Properties

Compound Nameiridium;4-methyl-3-phenyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine
PubChem CID168822117
Molecular FormulaC30H21F3IrN2-2
Molecular Weight658.72 g/mol
Exact Mass659.13
IUPAC Nameiridium;4-methyl-3-phenyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine
SMILESCc1ccnc(-c2[c-]cc(C(F)(F)F)cc2)c1-c1ccccc1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C19H13F3N.C11H8N.Ir/c1-13-11-12-23-18(17(13)14-5-3-2-4-6-14)15-7-9-16(10-8-15)19(20,21)22;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-7,9-12H,1H3;1-6,8-9H;/q2*-1;
InChIKeyCHEACLQKKAFKEW-UHFFFAOYSA-N
XLogP8.09
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.72
LogP ≤ 58.09
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

2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium;2-phenylpyridine
CID 162483808
iridium;3-isocyano-5-(4-methyl-3-phenyl-2-pyridinyl)benzene-6-ide-1-carbonitrile;2-phenylpyridine
CID 168821922
bis(iridium);2-phenylpyridine;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole
CID 160529922
2-(4-fluorobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium;2-phenylpyridine
CID 168821649
iridium;tris(2-phenylpyridine)
CID 23386734
iridium;4-methyl-5-phenyl-2-phenylpyridine;phenylbenzene;2-phenylpyridine
CID 164769072
1-(9,10-diphenyl-3H-anthracen-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
CID 176775848
5,6-diphenyl-4-phenylpyrimidine;tetrakis(iridium);2-methyl-6-phenyl-4-phenylpyrimidine;5-methyl-6-phenyl-4-phenylpyrimidine;4-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;tetrakis(pentane-2,4-diol)
CID 158484730
iridium;2-(2-methylphenyl)-4-phenylpyridine;2-phenylpyridine
CID 166502440
iridium;4-(4-methylbenzene-6-id-1-yl)furo[3,2-c]pyridine;2-phenylpyridine
CID 140788908
4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;pentakis(iridium);2-[3-(3-methylphenyl)benzene-6-id-1-yl]pyridine;2-methyl-6-(3-phenylbenzene-6-id-1-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(4-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine)
CID 158899422
iridium;1-methyl-2-phenylbenzene-3-ide;bis(2-phenylpyridine)
CID 168726074

Frequently Asked Questions

What is the IUPAC name of iridium;4-methyl-3-phenyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine?
The IUPAC name of iridium;4-methyl-3-phenyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine (CID 168822117) is iridium;4-methyl-3-phenyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine.
What is the SMILES notation for iridium;4-methyl-3-phenyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine?
The canonical SMILES for iridium;4-methyl-3-phenyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine is Cc1ccnc(-c2[c-]cc(C(F)(F)F)cc2)c1-c1ccccc1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium;4-methyl-3-phenyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine?
The InChIKey is CHEACLQKKAFKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N.C11H8N.Ir/c1-13-11-12-23-18(17(13)14-5-3-2-4-6-14)15-7-9-16(10-8-15)19(20,21)22;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-7,9-12H,1H3;1-6,8-9H;/q2*-1;.
What are the key properties of iridium;4-methyl-3-phenyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine?
iridium;4-methyl-3-phenyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine has a molecular weight of 658.72 g/mol, XLogP of 8.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;4-methyl-3-phenyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine is sourced from PubChem (CID 168822117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).