tetrakis(2-(3-tert-butylbenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;bis(iridium);iridium(3+);tris(2-(3-phenoxybenzene-6-id-1-yl)pyridine);pyridine-2-carboxylic acid

C122H113Ir3N8O7-4 — CID 158204474

IUPACtetrakis(2-(3-tert-butylbenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;bis(iridium);iridium(3+);tris(2-(3-phenoxybenzene-6-id-1-yl)pyridine);pyridine-2-carboxylic acid
SMILESCC(=O)C=C(C)O.CC(C)(C)c1cc[c-]c(-c2ccccn2)c1.CC(C)(C)c1cc[c-]c(-c2ccccn2)c1.CC(C)(C)c1cc[c-]c(-c2ccccn2)c1.CC(C)(C)c1cc[c-]c(-c2ccccn2)c1.O=C(O)c1ccccn1.[Ir+3].[Ir].[Ir].[c-]1ccc(Oc2ccccc2)cc1-c1ccccn1.[c-]1ccc(Oc2ccccc2)cc1-c1ccccn1.[c-]1ccc(Oc2ccccc2)cc1-c1ccccn1
InChIInChI=1S/3C17H12NO.4C15H16N.C6H5NO2.C5H8O2.3Ir/c3*1-2-8-15(9-3-1)19-16-10-6-7-14(13-16)17-11-4-5-12-18-17;4*1-15(2,3)13-8-6-7-12(11-13)14-9-4-5-10-16-14;8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;;;/h3*1-6,8-13H;4*4-6,8-11H,1-3H3;1-4H,(H,8,9);3,6H,1-2H3;;;/q7*-1;;;;;+3
InChIKeyRUXIIDVIGHFFSC-UHFFFAOYSA-N
MW2379.95 g/mol
LogP30.22
Rot. Bonds15

About tetrakis(2-(3-tert-butylbenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;bis(iridium);iridium(3+);tris(2-(3-phenoxybenzene-6-id-1-yl)pyridine);pyridine-2-carboxylic acid

tetrakis(2-(3-tert-butylbenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;bis(iridium);iridium(3+);tris(2-(3-phenoxybenzene-6-id-1-yl)pyridine);pyridine-2-carboxylic acid (PubChem CID 158204474) has the molecular formula C122H113Ir3N8O7-4 and a molecular weight of 2379.95 g/mol. Its IUPAC name is tetrakis(2-(3-tert-butylbenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;bis(iridium);iridium(3+);tris(2-(3-phenoxybenzene-6-id-1-yl)pyridine);pyridine-2-carboxylic acid.

Molecular Properties

Compound Nametetrakis(2-(3-tert-butylbenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;bis(iridium);iridium(3+);tris(2-(3-phenoxybenzene-6-id-1-yl)pyridine);pyridine-2-carboxylic acid
PubChem CID158204474
Molecular FormulaC122H113Ir3N8O7-4
Molecular Weight2379.95 g/mol
Exact Mass2380.76
IUPAC Nametetrakis(2-(3-tert-butylbenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;bis(iridium);iridium(3+);tris(2-(3-phenoxybenzene-6-id-1-yl)pyridine);pyridine-2-carboxylic acid
SMILESCC(=O)C=C(C)O.CC(C)(C)c1cc[c-]c(-c2ccccn2)c1.CC(C)(C)c1cc[c-]c(-c2ccccn2)c1.CC(C)(C)c1cc[c-]c(-c2ccccn2)c1.CC(C)(C)c1cc[c-]c(-c2ccccn2)c1.O=C(O)c1ccccn1.[Ir+3].[Ir].[Ir].[c-]1ccc(Oc2ccccc2)cc1-c1ccccn1.[c-]1ccc(Oc2ccccc2)cc1-c1ccccn1.[c-]1ccc(Oc2ccccc2)cc1-c1ccccn1
InChIInChI=1S/3C17H12NO.4C15H16N.C6H5NO2.C5H8O2.3Ir/c3*1-2-8-15(9-3-1)19-16-10-6-7-14(13-16)17-11-4-5-12-18-17;4*1-15(2,3)13-8-6-7-12(11-13)14-9-4-5-10-16-14;8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;;;/h3*1-6,8-13H;4*4-6,8-11H,1-3H3;1-4H,(H,8,9);3,6H,1-2H3;;;/q7*-1;;;;;+3
InChIKeyRUXIIDVIGHFFSC-UHFFFAOYSA-N
XLogP30.22
TPSA205.41 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002379.95
LogP ≤ 530.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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

2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;2-(4-fluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(4-fluorobenzene-6-id-1-yl)-N,N-diphenylpyridin-4-amine;4-hydroxypent-3-en-2-one;pentakis(iridium);pyridine-2-carboxylic acid
CID 157181533
2-(3,3,4,4,5,5-Hexafluorocyclopenten-1-yl)-4-methoxypyridine;bis(2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine);4-hydroxypent-3-en-2-ylideneoxidanium;pentakis(iridium);bis(2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine);bis(2-phenylpyridine);bis(pyridine-2-carboxylic acid)
CID 157289839
tetrakis(1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine);1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);pyridine-2-carboxylic acid
CID 157763976
1,1,1,5,5,5-Hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;bis(4-methoxy-2-[3-methyl-5-(trifluoromethyl)benzene-2-id-1-yl]pyridine);pentakis([2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]-4-pyridinyl]methanol);platinum;bis(platinum(2+));pyridine-2-carboxylic acid
CID 158505362
2-(2,4-Difluorobenzene-6-id-1-yl)-4-methoxypyridine;tetrakis([2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol);1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;platinum;platinum(2+);pyridine-2-carboxylic acid
CID 158959065
Tetrakis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylsulfanylpyridine);2-(2,4-difluorobenzene-6-id-1-yl)-4-methylsulfanylpyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-phenoxypyridine;bis(2-(2-fluorobenzene-6-id-1-yl)-4-methylsulfanylpyridine);bis(2-(4-fluorobenzene-6-id-1-yl)-4-methylsulfanylpyridine);4-hydroxypent-3-en-2-one;platinum;tetrakis(platinum(2+));pyridine-2-carboxylic acid
CID 159014963
Heptakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine);1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;platinum;bis(platinum(2+));pyridine-2-carboxylic acid
CID 159130091
2-tert-butyl-5-pyridin-2-yl-4H-1,3-oxazol-4-ide;2-(1-ethyl-4H-imidazol-4-id-5-yl)pyridine;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);2-(5-methyl-3H-furan-3-id-2-yl)pyridine;5-methyl-2-(1-phenyl-3H-pyrrol-3-id-2-yl)pyridine;2-(1-phenyl-3H-pyrrol-3-id-2-yl)pyridine;2-(1-phenyl-3H-pyrrol-3-id-2-yl)-5-(trifluoromethyl)pyridine;platinum;pyridine-2-carboxylic acid
CID 160806251
2-(2,4-diphenoxybenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;platinum;pyridine-2-carboxylic acid
CID 57872905
2-(2,4-diphenoxybenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium;pyridine-2-carboxylic acid
CID 57873067
1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine;iridium;pyridine-2-carboxylic acid
CID 58401319
1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine;platinum;pyridine-2-carboxylic acid
CID 58401674

Frequently Asked Questions

What is the IUPAC name of tetrakis(2-(3-tert-butylbenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;bis(iridium);iridium(3+);tris(2-(3-phenoxybenzene-6-id-1-yl)pyridine);pyridine-2-carboxylic acid?
The IUPAC name of tetrakis(2-(3-tert-butylbenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;bis(iridium);iridium(3+);tris(2-(3-phenoxybenzene-6-id-1-yl)pyridine);pyridine-2-carboxylic acid (CID 158204474) is tetrakis(2-(3-tert-butylbenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;bis(iridium);iridium(3+);tris(2-(3-phenoxybenzene-6-id-1-yl)pyridine);pyridine-2-carboxylic acid.
What is the SMILES notation for tetrakis(2-(3-tert-butylbenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;bis(iridium);iridium(3+);tris(2-(3-phenoxybenzene-6-id-1-yl)pyridine);pyridine-2-carboxylic acid?
The canonical SMILES for tetrakis(2-(3-tert-butylbenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;bis(iridium);iridium(3+);tris(2-(3-phenoxybenzene-6-id-1-yl)pyridine);pyridine-2-carboxylic acid is CC(=O)C=C(C)O.CC(C)(C)c1cc[c-]c(-c2ccccn2)c1.CC(C)(C)c1cc[c-]c(-c2ccccn2)c1.CC(C)(C)c1cc[c-]c(-c2ccccn2)c1.CC(C)(C)c1cc[c-]c(-c2ccccn2)c1.O=C(O)c1ccccn1.[Ir+3].[Ir].[Ir].[c-]1ccc(Oc2ccccc2)cc1-c1ccccn1.[c-]1ccc(Oc2ccccc2)cc1-c1ccccn1.[c-]1ccc(Oc2ccccc2)cc1-c1ccccn1.
What is the InChIKey of tetrakis(2-(3-tert-butylbenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;bis(iridium);iridium(3+);tris(2-(3-phenoxybenzene-6-id-1-yl)pyridine);pyridine-2-carboxylic acid?
The InChIKey is RUXIIDVIGHFFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/3C17H12NO.4C15H16N.C6H5NO2.C5H8O2.3Ir/c3*1-2-8-15(9-3-1)19-16-10-6-7-14(13-16)17-11-4-5-12-18-17;4*1-15(2,3)13-8-6-7-12(11-13)14-9-4-5-10-16-14;8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;;;/h3*1-6,8-13H;4*4-6,8-11H,1-3H3;1-4H,(H,8,9);3,6H,1-2H3;;;/q7*-1;;;;;+3.
What are the key properties of tetrakis(2-(3-tert-butylbenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;bis(iridium);iridium(3+);tris(2-(3-phenoxybenzene-6-id-1-yl)pyridine);pyridine-2-carboxylic acid?
tetrakis(2-(3-tert-butylbenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;bis(iridium);iridium(3+);tris(2-(3-phenoxybenzene-6-id-1-yl)pyridine);pyridine-2-carboxylic acid has a molecular weight of 2379.95 g/mol, XLogP of 30.22, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2-(3-tert-butylbenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;bis(iridium);iridium(3+);tris(2-(3-phenoxybenzene-6-id-1-yl)pyridine);pyridine-2-carboxylic acid is sourced from PubChem (CID 158204474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).