2-(3-butoxybenzene-6-id-1-yl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenyl-1,3-benzoxazole;5-phenyl-2-phenyl-1,3-oxazole;2-pyrazol-2-id-3-ylpyridine;pyridine-2-carboxylic acid

C89H73F4Ir5N9O9-6 — CID 159606918

IUPAC2-(3-butoxybenzene-6-id-1-yl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenyl-1,3-benzoxazole;5-phenyl-2-phenyl-1,3-oxazole;2-pyrazol-2-id-3-ylpyridine;pyridine-2-carboxylic acid
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CCCCOc1cc[c-]c(-c2ccccn2)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nc2ccccc2o1.[c-]1ccccc1-c1ncc(-c2ccccc2)o1.c1ccc(-c2ccn[n-]2)nc1
InChIInChI=1S/C15H10NO.C15H16NO.C13H8NO.2C11H6F2N.C8H6N3.C6H5NO2.2C5H8O2.5Ir/c1-3-7-12(8-4-1)14-11-16-15(17-14)13-9-5-2-6-10-13;1-2-3-11-17-14-8-6-7-13(12-14)15-9-4-5-10-16-15;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-2-5-9-7(3-1)8-4-6-10-11-8;8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;;;;/h1-9,11H;4-6,8-10,12H,2-3,11H2,1H3;1-6,8-9H;2*1-4,6-7H;1-6H;1-4H,(H,8,9);2*3,6H,1-2H3;;;;;/q6*-1;;;;;;;;
InChIKeyCTWKMXLFZSCKJU-UHFFFAOYSA-N
MW2449.69 g/mol
LogP20.43
Rot. Bonds14

About 2-(3-butoxybenzene-6-id-1-yl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenyl-1,3-benzoxazole;5-phenyl-2-phenyl-1,3-oxazole;2-pyrazol-2-id-3-ylpyridine;pyridine-2-carboxylic acid

2-(3-butoxybenzene-6-id-1-yl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenyl-1,3-benzoxazole;5-phenyl-2-phenyl-1,3-oxazole;2-pyrazol-2-id-3-ylpyridine;pyridine-2-carboxylic acid (PubChem CID 159606918) has the molecular formula C89H73F4Ir5N9O9-6 and a molecular weight of 2449.69 g/mol. Its IUPAC name is 2-(3-butoxybenzene-6-id-1-yl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenyl-1,3-benzoxazole;5-phenyl-2-phenyl-1,3-oxazole;2-pyrazol-2-id-3-ylpyridine;pyridine-2-carboxylic acid.

Molecular Properties

Compound Name2-(3-butoxybenzene-6-id-1-yl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenyl-1,3-benzoxazole;5-phenyl-2-phenyl-1,3-oxazole;2-pyrazol-2-id-3-ylpyridine;pyridine-2-carboxylic acid
PubChem CID159606918
Molecular FormulaC89H73F4Ir5N9O9-6
Molecular Weight2449.69 g/mol
Exact Mass2452.36
IUPAC Name2-(3-butoxybenzene-6-id-1-yl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenyl-1,3-benzoxazole;5-phenyl-2-phenyl-1,3-oxazole;2-pyrazol-2-id-3-ylpyridine;pyridine-2-carboxylic acid
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CCCCOc1cc[c-]c(-c2ccccn2)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nc2ccccc2o1.[c-]1ccccc1-c1ncc(-c2ccccc2)o1.c1ccc(-c2ccn[n-]2)nc1
InChIInChI=1S/C15H10NO.C15H16NO.C13H8NO.2C11H6F2N.C8H6N3.C6H5NO2.2C5H8O2.5Ir/c1-3-7-12(8-4-1)14-11-16-15(17-14)13-9-5-2-6-10-13;1-2-3-11-17-14-8-6-7-13(12-14)15-9-4-5-10-16-15;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-2-5-9-7(3-1)8-4-6-10-11-8;8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;;;;/h1-9,11H;4-6,8-10,12H,2-3,11H2,1H3;1-6,8-9H;2*1-4,6-7H;1-6H;1-4H,(H,8,9);2*3,6H,1-2H3;;;;;/q6*-1;;;;;;;;
InChIKeyCTWKMXLFZSCKJU-UHFFFAOYSA-N
XLogP20.43
TPSA264.63 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002449.69
LogP ≤ 520.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-(3-butoxybenzene-6-id-1-yl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenyl-1,3-benzoxazole;5-phenyl-2-phenyl-1,3-oxazole;2-pyrazol-2-id-3-ylpyridine;pyridine-2-carboxylic acid with MolForge

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Related Compounds

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-[2,4-difluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;tris(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenyl-1,3-benzoxazole;2-phenylpyridine;2-phenylquinoline;pyridine-2-carboxylic acid
CID 157096016
N-[1-[2-(diethylamino)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-6-pyridin-4-ylpyridine-2-carboxamide;formic acid;N-(1-methyl-3-pyrazin-2-ylpyrazol-4-yl)-6-[6-(2-oxopropyl)-3-pyridinyl]pyridine-2-carboxamide;N-(1-methyl-3-pyrazin-2-ylpyrazol-4-yl)-6-(2-phenylmethoxy-4-pyridinyl)pyridine-2-carboxamide;N-(1-methyl-3-pyrazin-2-ylpyrazol-4-yl)-6-pyridin-3-ylpyridine-2-carboxamide;N-(1-methyl-3-pyrazin-2-ylpyrazol-4-yl)-6-pyridin-4-ylpyridine-2-carboxamide;N-(1-methyl-3-pyrazin-2-ylpyrazol-4-yl)-6-[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-2-carboxamide
CID 157596548
2-[3,4-Bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyrazine;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);pentakis(iridium);2-pyridin-2-yl-3-(trifluoromethyl)indol-1-ide;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3-benzoxazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrazine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 157828616
acetyl(pyridine-2-carbonyl)azanide;acetyl(pyridin-2-ylmethyl)azanide;2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tris(2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine);bis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine);pentakis(iridium);pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 158056798
methyl 5-(2-methylpropyl)pyridine-2-carboxylate;5-(2-methylpropyl)-2-(5-methylpyrazol-2-id-3-yl)pyridine;5-(2-methylpropyl)pyridine-2-carboxylic acid;5-(2-methylpropyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;5-(2-methylpropyl)-2-[5-(trifluoromethyl)-2H-pyrrol-3-yl]pyridine;platinum(2+);1,1,1-trifluoro-4-hydroxy-4-[5-(2-methylpropyl)-2-pyridinyl]but-3-en-2-one
CID 158273321
2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)pyrazol-2-ium-1-ide;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-phenyl-1,3-benzoxazole;2-phenylpyridine;platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 158549362
1-(3H-dibenzofuran-3-id-4-yl)-3-methylimidazolidin-2-ide;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)pyrazole;bis(4-hydroxypentan-2-one);pentakis(iridium);2-phenyl-1,3-benzoxazole;2-phenylpyridine;platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 159715135
pentakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);dimethyl-[(5-methylpyrazol-2-id-3-yl)methylidene]azanium;4-hydroxypent-3-en-2-one;hexakis(iridium);N-methoxy-1-(5-methylpyrazol-2-id-3-yl)methanimine;2-pyrazin-2-yl-6-(trifluoromethyl)pyridin-1-id-4-one;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3-benzoxazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrazine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 159831719
2-(3-Butoxybenzene-6-id-1-yl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;pentakis(iridium);2-[2-methyl-4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;5-phenyl-2-phenyl-1,3-oxazole;2-pyrazol-2-id-3-ylpyridine;pyridine-2-carboxylic acid;triphenylphosphanium;isothiocyanate
CID 159851079
tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);N,N-dimethyl-1-(5-methylpyrazol-2-id-3-yl)methanamine;4-hydroxypent-3-en-2-one;tris(iridium);bis(iridium(3+));methoxy-[(5-methylpyrazol-2-id-3-yl)methyl]azanide;2-pyridin-2-yl-6-(trifluoromethyl)pyridin-1-id-4-one;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3-benzoxazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 160251160
1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)pyrazole;tris(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzoxazole;2-phenyl-1,3-benzoxazole;2-phenylpyridine;platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 160347425
CID 160441883
CID 160441883

Frequently Asked Questions

What is the IUPAC name of 2-(3-butoxybenzene-6-id-1-yl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenyl-1,3-benzoxazole;5-phenyl-2-phenyl-1,3-oxazole;2-pyrazol-2-id-3-ylpyridine;pyridine-2-carboxylic acid?
The IUPAC name of 2-(3-butoxybenzene-6-id-1-yl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenyl-1,3-benzoxazole;5-phenyl-2-phenyl-1,3-oxazole;2-pyrazol-2-id-3-ylpyridine;pyridine-2-carboxylic acid (CID 159606918) is 2-(3-butoxybenzene-6-id-1-yl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenyl-1,3-benzoxazole;5-phenyl-2-phenyl-1,3-oxazole;2-pyrazol-2-id-3-ylpyridine;pyridine-2-carboxylic acid.
What is the SMILES notation for 2-(3-butoxybenzene-6-id-1-yl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenyl-1,3-benzoxazole;5-phenyl-2-phenyl-1,3-oxazole;2-pyrazol-2-id-3-ylpyridine;pyridine-2-carboxylic acid?
The canonical SMILES for 2-(3-butoxybenzene-6-id-1-yl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenyl-1,3-benzoxazole;5-phenyl-2-phenyl-1,3-oxazole;2-pyrazol-2-id-3-ylpyridine;pyridine-2-carboxylic acid is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CCCCOc1cc[c-]c(-c2ccccn2)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nc2ccccc2o1.[c-]1ccccc1-c1ncc(-c2ccccc2)o1.c1ccc(-c2ccn[n-]2)nc1.
What is the InChIKey of 2-(3-butoxybenzene-6-id-1-yl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenyl-1,3-benzoxazole;5-phenyl-2-phenyl-1,3-oxazole;2-pyrazol-2-id-3-ylpyridine;pyridine-2-carboxylic acid?
The InChIKey is CTWKMXLFZSCKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10NO.C15H16NO.C13H8NO.2C11H6F2N.C8H6N3.C6H5NO2.2C5H8O2.5Ir/c1-3-7-12(8-4-1)14-11-16-15(17-14)13-9-5-2-6-10-13;1-2-3-11-17-14-8-6-7-13(12-14)15-9-4-5-10-16-15;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-2-5-9-7(3-1)8-4-6-10-11-8;8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;;;;/h1-9,11H;4-6,8-10,12H,2-3,11H2,1H3;1-6,8-9H;2*1-4,6-7H;1-6H;1-4H,(H,8,9);2*3,6H,1-2H3;;;;;/q6*-1;;;;;;;;.
What are the key properties of 2-(3-butoxybenzene-6-id-1-yl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenyl-1,3-benzoxazole;5-phenyl-2-phenyl-1,3-oxazole;2-pyrazol-2-id-3-ylpyridine;pyridine-2-carboxylic acid?
2-(3-butoxybenzene-6-id-1-yl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenyl-1,3-benzoxazole;5-phenyl-2-phenyl-1,3-oxazole;2-pyrazol-2-id-3-ylpyridine;pyridine-2-carboxylic acid has a molecular weight of 2449.69 g/mol, XLogP of 20.43, 14 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butoxybenzene-6-id-1-yl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenyl-1,3-benzoxazole;5-phenyl-2-phenyl-1,3-oxazole;2-pyrazol-2-id-3-ylpyridine;pyridine-2-carboxylic acid is sourced from PubChem (CID 159606918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).