4-hydroxypent-3-en-2-one;bis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine;pyridine-2-carboxylic acid

C35H30F3Ir2N3O4-2 — CID 161331598

IUPAC4-hydroxypent-3-en-2-one;bis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine;pyridine-2-carboxylic acid
SMILESCC(=O)C=C(C)O.Cc1cc(-c2ccccn2)[c-]c(C(F)(F)F)c1.O=C(O)c1ccccn1.[Ir].[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C13H9F3N.C11H8N.C6H5NO2.C5H8O2.2Ir/c1-9-6-10(12-4-2-3-5-17-12)8-11(7-9)13(14,15)16;1-2-6-10(7-3-1)11-8-4-5-9-12-11;8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;;/h2-7H,1H3;1-6,8-9H;1-4H,(H,8,9);3,6H,1-2H3;;/q2*-1;;;;
InChIKeyHFEBDBYNXUHYKR-UHFFFAOYSA-N
MW998.07 g/mol
LogP8.24
Rot. Bonds4

About 4-hydroxypent-3-en-2-one;bis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine;pyridine-2-carboxylic acid

4-hydroxypent-3-en-2-one;bis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine;pyridine-2-carboxylic acid (PubChem CID 161331598) has the molecular formula C35H30F3Ir2N3O4-2 and a molecular weight of 998.07 g/mol. Its IUPAC name is 4-hydroxypent-3-en-2-one;bis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine;pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-hydroxypent-3-en-2-one;bis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine;pyridine-2-carboxylic acid
PubChem CID161331598
Molecular FormulaC35H30F3Ir2N3O4-2
Molecular Weight998.07 g/mol
Exact Mass999.15
IUPAC Name4-hydroxypent-3-en-2-one;bis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine;pyridine-2-carboxylic acid
SMILESCC(=O)C=C(C)O.Cc1cc(-c2ccccn2)[c-]c(C(F)(F)F)c1.O=C(O)c1ccccn1.[Ir].[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C13H9F3N.C11H8N.C6H5NO2.C5H8O2.2Ir/c1-9-6-10(12-4-2-3-5-17-12)8-11(7-9)13(14,15)16;1-2-6-10(7-3-1)11-8-4-5-9-12-11;8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;;/h2-7H,1H3;1-6,8-9H;1-4H,(H,8,9);3,6H,1-2H3;;/q2*-1;;;;
InChIKeyHFEBDBYNXUHYKR-UHFFFAOYSA-N
XLogP8.24
TPSA113.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500998.07
LogP ≤ 58.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Chromium tripicolinate
CID 56840998
Bis(2-(4,6-difluorophenyl)pyridinato-C2,N)(picolinato)iridium(III)
CID 71306701
3,3'-Dibutyl-9,9'-spirobi[8-oxa-1$l^{5}-aza-9$l^{4}-cuprabicyclo[4.3.0]nona-1(6),2,4-triene]-7,7'-dione
CID 71594095
3,3'-Dibutyl-9,9'-spirobi[8-oxa-1$l^{5}-aza-9$l^{4}-cadmabicyclo[4.3.0]nona-1(6),2,4-triene]-7,7'-dione
CID 71594096
3,3'-Dibutyl-9,9'-spirobi[8-oxa-1$l^{5}-aza-9$l^{4}-zincabicyclo[4.3.0]nona-1(6),2,4-triene]-7,7'-dione
CID 71594097
3,3'-Dibutyl-9,9'-spirobi[8-oxa-1$l^{5}-aza-9$l^{4}-manganabicyclo[4.3.0]nona-1(6),2,4-triene]-7,7'-dione
CID 71594098
3,3'-Dibutyl-9,9'-spirobi[8-oxa-1$l^{5}-aza-9$l^{4}-ferrabicyclo[4.3.0]nona-1(6),2,4-triene]-7,7'-dione
CID 71594099
Tris(5-butylpyridine-2-carboxylic acid);iron
CID 91867238
Iridium(III) picolinate
CID 129737356
Chromium;tris(pyridine-2-carboxylic acid);hydrate
CID 129865579
Iridium;pyridine-2-carboxylic acid;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide
CID 23568186
Iridium;pyridine-2-carboxylic acid;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 23568192

Frequently Asked Questions

What is the IUPAC name of 4-hydroxypent-3-en-2-one;bis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine;pyridine-2-carboxylic acid?
The IUPAC name of 4-hydroxypent-3-en-2-one;bis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine;pyridine-2-carboxylic acid (CID 161331598) is 4-hydroxypent-3-en-2-one;bis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine;pyridine-2-carboxylic acid.
What is the SMILES notation for 4-hydroxypent-3-en-2-one;bis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine;pyridine-2-carboxylic acid?
The canonical SMILES for 4-hydroxypent-3-en-2-one;bis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine;pyridine-2-carboxylic acid is CC(=O)C=C(C)O.Cc1cc(-c2ccccn2)[c-]c(C(F)(F)F)c1.O=C(O)c1ccccn1.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 4-hydroxypent-3-en-2-one;bis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine;pyridine-2-carboxylic acid?
The InChIKey is HFEBDBYNXUHYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N.C11H8N.C6H5NO2.C5H8O2.2Ir/c1-9-6-10(12-4-2-3-5-17-12)8-11(7-9)13(14,15)16;1-2-6-10(7-3-1)11-8-4-5-9-12-11;8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;;/h2-7H,1H3;1-6,8-9H;1-4H,(H,8,9);3,6H,1-2H3;;/q2*-1;;;;.
What are the key properties of 4-hydroxypent-3-en-2-one;bis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine;pyridine-2-carboxylic acid?
4-hydroxypent-3-en-2-one;bis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine;pyridine-2-carboxylic acid has a molecular weight of 998.07 g/mol, XLogP of 8.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxypent-3-en-2-one;bis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine;pyridine-2-carboxylic acid is sourced from PubChem (CID 161331598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).