5-cyclopentylpyridine-2-carboxylic acid;iridium;4-pyridin-2-yl-10-[4-(trifluoromethyl)phenyl]-3H-phenoxazin-3-ide

C35H27F3IrN3O3- — CID 153433092

IUPAC5-cyclopentylpyridine-2-carboxylic acid;iridium;4-pyridin-2-yl-10-[4-(trifluoromethyl)phenyl]-3H-phenoxazin-3-ide
SMILESFC(F)(F)c1ccc(N2c3ccccc3Oc3c(-c4ccccn4)[c-]ccc32)cc1.O=C(O)c1ccc(C2CCCC2)cn1.[Ir]
InChIInChI=1S/C24H14F3N2O.C11H13NO2.Ir/c25-24(26,27)16-11-13-17(14-12-16)29-20-8-1-2-10-22(20)30-23-18(6-5-9-21(23)29)19-7-3-4-15-28-19;13-11(14)10-6-5-9(7-12-10)8-3-1-2-4-8;/h1-5,7-15H;5-8H,1-4H2,(H,13,14);/q-1;;
InChIKeyDLVLGHZFRJYZFL-UHFFFAOYSA-N
MW786.83 g/mol
LogP9.58
Rot. Bonds4

About 5-cyclopentylpyridine-2-carboxylic acid;iridium;4-pyridin-2-yl-10-[4-(trifluoromethyl)phenyl]-3H-phenoxazin-3-ide

5-cyclopentylpyridine-2-carboxylic acid;iridium;4-pyridin-2-yl-10-[4-(trifluoromethyl)phenyl]-3H-phenoxazin-3-ide (PubChem CID 153433092) has the molecular formula C35H27F3IrN3O3- and a molecular weight of 786.83 g/mol. Its IUPAC name is 5-cyclopentylpyridine-2-carboxylic acid;iridium;4-pyridin-2-yl-10-[4-(trifluoromethyl)phenyl]-3H-phenoxazin-3-ide.

Molecular Properties

Compound Name5-cyclopentylpyridine-2-carboxylic acid;iridium;4-pyridin-2-yl-10-[4-(trifluoromethyl)phenyl]-3H-phenoxazin-3-ide
PubChem CID153433092
Molecular FormulaC35H27F3IrN3O3-
Molecular Weight786.83 g/mol
Exact Mass787.16
IUPAC Name5-cyclopentylpyridine-2-carboxylic acid;iridium;4-pyridin-2-yl-10-[4-(trifluoromethyl)phenyl]-3H-phenoxazin-3-ide
SMILESFC(F)(F)c1ccc(N2c3ccccc3Oc3c(-c4ccccn4)[c-]ccc32)cc1.O=C(O)c1ccc(C2CCCC2)cn1.[Ir]
InChIInChI=1S/C24H14F3N2O.C11H13NO2.Ir/c25-24(26,27)16-11-13-17(14-12-16)29-20-8-1-2-10-22(20)30-23-18(6-5-9-21(23)29)19-7-3-4-15-28-19;13-11(14)10-6-5-9(7-12-10)8-3-1-2-4-8;/h1-5,7-15H;5-8H,1-4H2,(H,13,14);/q-1;;
InChIKeyDLVLGHZFRJYZFL-UHFFFAOYSA-N
XLogP9.58
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.83
LogP ≤ 59.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[4-Phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]pyridine-2-carboxylic acid
CID 16047304
3-[2-[[3-(Trifluoromethyl)phenyl]methyl]furo[3,2-b]pyridin-7-yl]benzoic acid
CID 67185486
3-Cyclohexyl-1-(4-cyclopentyloxyphenyl)-5-[5-(trifluoromethyl)pyridin-2-yl]indole-2-carboxylic acid
CID 68481140
3-(1,2-Dipyridin-4-ylethyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid
CID 91152184
2-(9,9-difluoro-2H-xanthen-2-id-1-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid
CID 153433146
6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methyl-4-pyridinyl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156665274
5-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156665427
2-[10,10-bis(4-fluorophenyl)-3H-benzo[b][1,4]benzoxasilin-3-id-4-yl]pyridine;5-cyclopentylpyridine-2-carboxylic acid;4-(4,5-dimethyl-2-pyridinyl)-6,7-dimethyl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;tris(iridium);pyridine-2-carboxylic acid;4-pyridin-2-yl-10-[4-(trifluoromethyl)phenyl]-3H-phenoxazin-3-ide;3,4,5,6-tetramethylpyridine-2-carboxylic acid
CID 161132441
2-[4-(1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)phenyl]-4-[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 163405471
1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine;iridium;pyridine-2-carboxylic acid
CID 58401319
4-[(4-Ethenylphenyl)methoxy]pyridine-2-carboxylic acid;iridium;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
CID 59621632
6-(3H-1-benzofuran-3-id-2-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium;pyridine-2-carboxylic acid
CID 59621669

Frequently Asked Questions

What is the IUPAC name of 5-cyclopentylpyridine-2-carboxylic acid;iridium;4-pyridin-2-yl-10-[4-(trifluoromethyl)phenyl]-3H-phenoxazin-3-ide?
The IUPAC name of 5-cyclopentylpyridine-2-carboxylic acid;iridium;4-pyridin-2-yl-10-[4-(trifluoromethyl)phenyl]-3H-phenoxazin-3-ide (CID 153433092) is 5-cyclopentylpyridine-2-carboxylic acid;iridium;4-pyridin-2-yl-10-[4-(trifluoromethyl)phenyl]-3H-phenoxazin-3-ide.
What is the SMILES notation for 5-cyclopentylpyridine-2-carboxylic acid;iridium;4-pyridin-2-yl-10-[4-(trifluoromethyl)phenyl]-3H-phenoxazin-3-ide?
The canonical SMILES for 5-cyclopentylpyridine-2-carboxylic acid;iridium;4-pyridin-2-yl-10-[4-(trifluoromethyl)phenyl]-3H-phenoxazin-3-ide is FC(F)(F)c1ccc(N2c3ccccc3Oc3c(-c4ccccn4)[c-]ccc32)cc1.O=C(O)c1ccc(C2CCCC2)cn1.[Ir].
What is the InChIKey of 5-cyclopentylpyridine-2-carboxylic acid;iridium;4-pyridin-2-yl-10-[4-(trifluoromethyl)phenyl]-3H-phenoxazin-3-ide?
The InChIKey is DLVLGHZFRJYZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F3N2O.C11H13NO2.Ir/c25-24(26,27)16-11-13-17(14-12-16)29-20-8-1-2-10-22(20)30-23-18(6-5-9-21(23)29)19-7-3-4-15-28-19;13-11(14)10-6-5-9(7-12-10)8-3-1-2-4-8;/h1-5,7-15H;5-8H,1-4H2,(H,13,14);/q-1;;.
What are the key properties of 5-cyclopentylpyridine-2-carboxylic acid;iridium;4-pyridin-2-yl-10-[4-(trifluoromethyl)phenyl]-3H-phenoxazin-3-ide?
5-cyclopentylpyridine-2-carboxylic acid;iridium;4-pyridin-2-yl-10-[4-(trifluoromethyl)phenyl]-3H-phenoxazin-3-ide has a molecular weight of 786.83 g/mol, XLogP of 9.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopentylpyridine-2-carboxylic acid;iridium;4-pyridin-2-yl-10-[4-(trifluoromethyl)phenyl]-3H-phenoxazin-3-ide is sourced from PubChem (CID 153433092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).