4-(1-deuteriocyclohexyl)-5-fluoro-2-[2-(trideuteriomethyl)-4H-dibenzofuran-4-id-3-yl]pyridine;iridium;2-phenylpyridine

C35H29FIrN2O-2 — CID 169301556

IUPAC4-(1-deuteriocyclohexyl)-5-fluoro-2-[2-(trideuteriomethyl)-4H-dibenzofuran-4-id-3-yl]pyridine;iridium;2-phenylpyridine
SMILES[2H]C([2H])([2H])c1cc2c([c-]c1-c1cc(C3([2H])CCCCC3)c(F)cn1)oc1ccccc12.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C24H21FNO.C11H8N.Ir/c1-15-11-20-17-9-5-6-10-23(17)27-24(20)13-18(15)22-12-19(21(25)14-26-22)16-7-3-2-4-8-16;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-6,9-12,14,16H,2-4,7-8H2,1H3;1-6,8-9H;/q2*-1;/i1D3,16D;;
InChIKeyBSVSTULCEALVFT-COOOQRLVSA-N
MW708.87 g/mol
LogP9.49
Rot. Bonds4

About 4-(1-deuteriocyclohexyl)-5-fluoro-2-[2-(trideuteriomethyl)-4H-dibenzofuran-4-id-3-yl]pyridine;iridium;2-phenylpyridine

4-(1-deuteriocyclohexyl)-5-fluoro-2-[2-(trideuteriomethyl)-4H-dibenzofuran-4-id-3-yl]pyridine;iridium;2-phenylpyridine (PubChem CID 169301556) has the molecular formula C35H29FIrN2O-2 and a molecular weight of 708.87 g/mol. Its IUPAC name is 4-(1-deuteriocyclohexyl)-5-fluoro-2-[2-(trideuteriomethyl)-4H-dibenzofuran-4-id-3-yl]pyridine;iridium;2-phenylpyridine.

Molecular Properties

Compound Name4-(1-deuteriocyclohexyl)-5-fluoro-2-[2-(trideuteriomethyl)-4H-dibenzofuran-4-id-3-yl]pyridine;iridium;2-phenylpyridine
PubChem CID169301556
Molecular FormulaC35H29FIrN2O-2
Molecular Weight708.87 g/mol
Exact Mass709.22
IUPAC Name4-(1-deuteriocyclohexyl)-5-fluoro-2-[2-(trideuteriomethyl)-4H-dibenzofuran-4-id-3-yl]pyridine;iridium;2-phenylpyridine
SMILES[2H]C([2H])([2H])c1cc2c([c-]c1-c1cc(C3([2H])CCCCC3)c(F)cn1)oc1ccccc12.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C24H21FNO.C11H8N.Ir/c1-15-11-20-17-9-5-6-10-23(17)27-24(20)13-18(15)22-12-19(21(25)14-26-22)16-7-3-2-4-8-16;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-6,9-12,14,16H,2-4,7-8H2,1H3;1-6,8-9H;/q2*-1;/i1D3,16D;;
InChIKeyBSVSTULCEALVFT-COOOQRLVSA-N
XLogP9.49
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.87
LogP ≤ 59.49
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

CID 168771829
CID 168771829
CID 162454709
CID 162454709
2-(3H-dibenzofuran-3-id-2-yl)pyridine;iridium;4-methyl-5-phenyl-2-phenylpyridine
CID 59500159
4-(2-cyclopentylpropan-2-yl)-2-[1-(4-fluoro-3,5-dimethylphenyl)-4H-dibenzofuran-4-id-3-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 166576531
tetrakis(2-(3H-dibenzofuran-3-id-4-yl)pyridine);tetrakis(iridium);4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;4-methyl-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-phenyl-5-(trideuteriomethyl)pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 160684487
iridium;5-methyl-4-phenyl-2-(2,3,5-trifluorobenzene-6-id-1-yl)pyridine;2-phenylpyridine
CID 168821808
4-benzyl-2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium
CID 162707719
5-dibenzofuran-4-yl-4-ethyl-2-phenylpyridine;5-dibenzofuran-4-yl-4-methyl-2-phenylpyridine;5-dibenzofuran-4-yl-2-phenyl-4-(trideuteriomethyl)pyridine;tris(iridium);4-methyl-2-phenylpyridine;bis(2-phenylpyridine)
CID 158477004
2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 140775803
2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;4-methyl-5-phenyl-2-phenylpyridine
CID 59500289
8-(4-cyclohexyl-5-methyl-2-pyridinyl)-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine
CID 168827930
2-(3H-dibenzofuran-3-id-2-yl)-4-(1-phenylethyl)pyridine;iridium;2-phenylpyridine
CID 162707348

Frequently Asked Questions

What is the IUPAC name of 4-(1-deuteriocyclohexyl)-5-fluoro-2-[2-(trideuteriomethyl)-4H-dibenzofuran-4-id-3-yl]pyridine;iridium;2-phenylpyridine?
The IUPAC name of 4-(1-deuteriocyclohexyl)-5-fluoro-2-[2-(trideuteriomethyl)-4H-dibenzofuran-4-id-3-yl]pyridine;iridium;2-phenylpyridine (CID 169301556) is 4-(1-deuteriocyclohexyl)-5-fluoro-2-[2-(trideuteriomethyl)-4H-dibenzofuran-4-id-3-yl]pyridine;iridium;2-phenylpyridine.
What is the SMILES notation for 4-(1-deuteriocyclohexyl)-5-fluoro-2-[2-(trideuteriomethyl)-4H-dibenzofuran-4-id-3-yl]pyridine;iridium;2-phenylpyridine?
The canonical SMILES for 4-(1-deuteriocyclohexyl)-5-fluoro-2-[2-(trideuteriomethyl)-4H-dibenzofuran-4-id-3-yl]pyridine;iridium;2-phenylpyridine is [2H]C([2H])([2H])c1cc2c([c-]c1-c1cc(C3([2H])CCCCC3)c(F)cn1)oc1ccccc12.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 4-(1-deuteriocyclohexyl)-5-fluoro-2-[2-(trideuteriomethyl)-4H-dibenzofuran-4-id-3-yl]pyridine;iridium;2-phenylpyridine?
The InChIKey is BSVSTULCEALVFT-COOOQRLVSA-N. The full InChI is InChI=1S/C24H21FNO.C11H8N.Ir/c1-15-11-20-17-9-5-6-10-23(17)27-24(20)13-18(15)22-12-19(21(25)14-26-22)16-7-3-2-4-8-16;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-6,9-12,14,16H,2-4,7-8H2,1H3;1-6,8-9H;/q2*-1;/i1D3,16D;;.
What are the key properties of 4-(1-deuteriocyclohexyl)-5-fluoro-2-[2-(trideuteriomethyl)-4H-dibenzofuran-4-id-3-yl]pyridine;iridium;2-phenylpyridine?
4-(1-deuteriocyclohexyl)-5-fluoro-2-[2-(trideuteriomethyl)-4H-dibenzofuran-4-id-3-yl]pyridine;iridium;2-phenylpyridine has a molecular weight of 708.87 g/mol, XLogP of 9.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-deuteriocyclohexyl)-5-fluoro-2-[2-(trideuteriomethyl)-4H-dibenzofuran-4-id-3-yl]pyridine;iridium;2-phenylpyridine is sourced from PubChem (CID 169301556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).