2-(4-fluorobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium;2-phenylpyridine

C29H21FIrN2-2 — CID 168821649

IUPAC2-(4-fluorobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium;2-phenylpyridine
SMILESCc1cc(-c2[c-]cc(F)cc2)ncc1-c1ccccc1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C18H13FN.C11H8N.Ir/c1-13-11-18(15-7-9-16(19)10-8-15)20-12-17(13)14-5-3-2-4-6-14;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;
InChIKeyICLIEZLMUJNIPM-UHFFFAOYSA-N
MW608.72 g/mol
LogP7.21
Rot. Bonds3

About 2-(4-fluorobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium;2-phenylpyridine

2-(4-fluorobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium;2-phenylpyridine (PubChem CID 168821649) has the molecular formula C29H21FIrN2-2 and a molecular weight of 608.72 g/mol. Its IUPAC name is 2-(4-fluorobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium;2-phenylpyridine.

Molecular Properties

Compound Name2-(4-fluorobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium;2-phenylpyridine
PubChem CID168821649
Molecular FormulaC29H21FIrN2-2
Molecular Weight608.72 g/mol
Exact Mass609.13
IUPAC Name2-(4-fluorobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium;2-phenylpyridine
SMILESCc1cc(-c2[c-]cc(F)cc2)ncc1-c1ccccc1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C18H13FN.C11H8N.Ir/c1-13-11-18(15-7-9-16(19)10-8-15)20-12-17(13)14-5-3-2-4-6-14;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;
InChIKeyICLIEZLMUJNIPM-UHFFFAOYSA-N
XLogP7.21
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.72
LogP ≤ 57.21
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

iridium;4-methyl-5-phenyl-2-phenylpyridine;phenylbenzene;2-phenylpyridine
CID 164769072
iridium;methanol;4-methyl-5-phenyl-2-phenylpyridine
CID 58435106
2-(3H-dibenzofuran-3-id-2-yl)pyridine;iridium;4-methyl-5-phenyl-2-phenylpyridine
CID 59500159
iridium;4-methyl-5-phenyl-2-(2,3,5-trifluorobenzene-6-id-1-yl)pyridine;2-phenylpyridine
CID 168822016
iridium;2-(3-isocyanobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;2-phenylpyridine
CID 168821601
iridium;4-methyl-5-phenyl-2-phenylpyridine;2-methyl-6-phenylpyridine
CID 58435058
pentakis(iridium);bis(4-methyl-2-(4-phenylbenzene-6-id-1-yl)pyridine);5-methyl-2-(4-phenylbenzene-6-id-1-yl)pyridine;4-methyl-5-phenyl-2-phenylpyridine;2-methyl-6-phenylpyridine;2-(4-phenylbenzene-6-id-1-yl)pyridine;tetrakis(2-phenylpyridine)
CID 162204735
2-(3,5-difluorobenzene-6-id-1-yl)-4-methyl-5-pyridin-3-ylpyridine;iridium;2-phenylpyridine
CID 168822034
CID 140756470
CID 140756470
5-(4-fluorophenyl)-4-methyl-2-phenylpyridine;tris(iridium);4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;3-phenylisoquinoline;2-phenylpyridine;pyridine-2-carboxylic acid
CID 161412074
tetrakis(iridium);4-methyl-2-(4-phenylbenzene-6-id-1-yl)pyridine;5-methyl-2-(4-phenylbenzene-6-id-1-yl)pyridine;4-methyl-5-phenyl-2-phenylpyridine;2-methyl-6-phenylpyridine;2-(4-phenylbenzene-6-id-1-yl)-4-(trideuteriomethyl)pyridine;tris(2-phenylpyridine)
CID 158811687
4-hydroxypent-3-en-2-one;pentakis(iridium);tetrakis(2-(3-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;tris(4-methyl-5-phenyl-2-phenylpyridine)
CID 159227888

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium;2-phenylpyridine?
The IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium;2-phenylpyridine (CID 168821649) is 2-(4-fluorobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium;2-phenylpyridine.
What is the SMILES notation for 2-(4-fluorobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium;2-phenylpyridine?
The canonical SMILES for 2-(4-fluorobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium;2-phenylpyridine is Cc1cc(-c2[c-]cc(F)cc2)ncc1-c1ccccc1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 2-(4-fluorobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium;2-phenylpyridine?
The InChIKey is ICLIEZLMUJNIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN.C11H8N.Ir/c1-13-11-18(15-7-9-16(19)10-8-15)20-12-17(13)14-5-3-2-4-6-14;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 2-(4-fluorobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium;2-phenylpyridine?
2-(4-fluorobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium;2-phenylpyridine has a molecular weight of 608.72 g/mol, XLogP of 7.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium;2-phenylpyridine is sourced from PubChem (CID 168821649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).