5-cyclopentylpyridine-2-carboxylic acid;6,7-dimethyl-4-pyridin-2-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium

C31H30IrN3O3- — CID 153432917

IUPAC5-cyclopentylpyridine-2-carboxylic acid;6,7-dimethyl-4-pyridin-2-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium
SMILESO=C(O)c1ccc(C2CCCC2)cn1.[2H]C([2H])([2H])N1c2cc[c-]c(-c3ccccn3)c2Oc2c1ccc(C)c2C.[Ir]
InChIInChI=1S/C20H17N2O.C11H13NO2.Ir/c1-13-10-11-18-19(14(13)2)23-20-15(16-8-4-5-12-21-16)7-6-9-17(20)22(18)3;13-11(14)10-6-5-9(7-12-10)8-3-1-2-4-8;/h4-6,8-12H,1-3H3;5-8H,1-4H2,(H,13,14);/q-1;;/i3D3;;
InChIKeyWPAGOMBRFMBJMO-RNHVAZJGSA-N
MW687.83 g/mol
LogP7.47
Rot. Bonds4

About 5-cyclopentylpyridine-2-carboxylic acid;6,7-dimethyl-4-pyridin-2-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium

5-cyclopentylpyridine-2-carboxylic acid;6,7-dimethyl-4-pyridin-2-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium (PubChem CID 153432917) has the molecular formula C31H30IrN3O3- and a molecular weight of 687.83 g/mol. Its IUPAC name is 5-cyclopentylpyridine-2-carboxylic acid;6,7-dimethyl-4-pyridin-2-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium.

Molecular Properties

Compound Name5-cyclopentylpyridine-2-carboxylic acid;6,7-dimethyl-4-pyridin-2-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium
PubChem CID153432917
Molecular FormulaC31H30IrN3O3-
Molecular Weight687.83 g/mol
Exact Mass688.21
IUPAC Name5-cyclopentylpyridine-2-carboxylic acid;6,7-dimethyl-4-pyridin-2-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium
SMILESO=C(O)c1ccc(C2CCCC2)cn1.[2H]C([2H])([2H])N1c2cc[c-]c(-c3ccccn3)c2Oc2c1ccc(C)c2C.[Ir]
InChIInChI=1S/C20H17N2O.C11H13NO2.Ir/c1-13-10-11-18-19(14(13)2)23-20-15(16-8-4-5-12-21-16)7-6-9-17(20)22(18)3;13-11(14)10-6-5-9(7-12-10)8-3-1-2-4-8;/h4-6,8-12H,1-3H3;5-8H,1-4H2,(H,13,14);/q-1;;/i3D3;;
InChIKeyWPAGOMBRFMBJMO-RNHVAZJGSA-N
XLogP7.47
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.83
LogP ≤ 57.47
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

2-[1-(2-Naphthalen-1-yloxyethyl)-3-(2-propan-2-ylphenyl)indol-4-yl]benzoic acid
CID 164627214
5-cyclopentylpyridine-2-carboxylic acid;iridium;4-pyridin-2-yl-10-[4-(trifluoromethyl)phenyl]-3H-phenoxazin-3-ide
CID 153433092
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
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
(2E)-2-[3-[2-(4-propan-2-yloxyphenyl)ethyl]benzo[g][1,3]benzoxazol-2-ylidene]-1-pyridin-2-ylethanone
CID 57925266
Ethyl 8-methoxy-9-morpholin-4-yl-1-pyridin-3-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
CID 58147581
8-Methoxy-9-morpholin-4-yl-1-pyridin-3-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid
CID 58147743
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
6-(3H-dibenzofuran-3-id-4-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium;pyridine-2-carboxylic acid
CID 59621728
6-(2H-dibenzofuran-2-id-3-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium;pyridine-2-carboxylic acid
CID 59621738
3-(3H-dibenzofuran-3-id-4-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium;pyridine-2-carboxylic acid
CID 59621768

Frequently Asked Questions

What is the IUPAC name of 5-cyclopentylpyridine-2-carboxylic acid;6,7-dimethyl-4-pyridin-2-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium?
The IUPAC name of 5-cyclopentylpyridine-2-carboxylic acid;6,7-dimethyl-4-pyridin-2-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium (CID 153432917) is 5-cyclopentylpyridine-2-carboxylic acid;6,7-dimethyl-4-pyridin-2-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium.
What is the SMILES notation for 5-cyclopentylpyridine-2-carboxylic acid;6,7-dimethyl-4-pyridin-2-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium?
The canonical SMILES for 5-cyclopentylpyridine-2-carboxylic acid;6,7-dimethyl-4-pyridin-2-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium is O=C(O)c1ccc(C2CCCC2)cn1.[2H]C([2H])([2H])N1c2cc[c-]c(-c3ccccn3)c2Oc2c1ccc(C)c2C.[Ir].
What is the InChIKey of 5-cyclopentylpyridine-2-carboxylic acid;6,7-dimethyl-4-pyridin-2-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium?
The InChIKey is WPAGOMBRFMBJMO-RNHVAZJGSA-N. The full InChI is InChI=1S/C20H17N2O.C11H13NO2.Ir/c1-13-10-11-18-19(14(13)2)23-20-15(16-8-4-5-12-21-16)7-6-9-17(20)22(18)3;13-11(14)10-6-5-9(7-12-10)8-3-1-2-4-8;/h4-6,8-12H,1-3H3;5-8H,1-4H2,(H,13,14);/q-1;;/i3D3;;.
What are the key properties of 5-cyclopentylpyridine-2-carboxylic acid;6,7-dimethyl-4-pyridin-2-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium?
5-cyclopentylpyridine-2-carboxylic acid;6,7-dimethyl-4-pyridin-2-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium has a molecular weight of 687.83 g/mol, XLogP of 7.47, 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;6,7-dimethyl-4-pyridin-2-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium is sourced from PubChem (CID 153432917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).