2-(3-ethylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(6-methoxy-3H-naphthalen-3-id-2-yl)quinoline;2-phenyl-3-propan-2-ylquinoline;pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline

C87H74F3Ir4N5O7-4 — CID 159528813

IUPAC2-(3-ethylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(6-methoxy-3H-naphthalen-3-id-2-yl)quinoline;2-phenyl-3-propan-2-ylquinoline;pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)c1cc2ccccc2nc1-c1[c-]cccc1.CCc1cc[c-]c(-c2ccc3ccccc3n2)c1.COc1ccc2cc(-c3ccc4ccccc4n3)[c-]cc2c1.FC(F)(F)c1cc[c-]c(-c2ccc3ccccc3n2)c1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C20H14NO.C18H16N.C17H14N.C16H9F3N.C6H5NO2.2C5H8O2.4Ir/c1-22-18-10-8-15-12-17(7-6-16(15)13-18)20-11-9-14-4-2-3-5-19(14)21-20;1-13(2)16-12-15-10-6-7-11-17(15)19-18(16)14-8-4-3-5-9-14;1-2-13-6-5-8-15(12-13)17-11-10-14-7-3-4-9-16(14)18-17;17-16(18,19)13-6-3-5-12(10-13)15-9-8-11-4-1-2-7-14(11)20-15;8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;;;/h2-6,8-13H,1H3;3-8,10-13H,1-2H3;3-7,9-12H,2H2,1H3;1-4,6-10H;1-4H,(H,8,9);2*3,6H,1-2H3;;;;/q4*-1;;;;;;;
InChIKeyONFNSCASAGTCEZ-UHFFFAOYSA-N
MW2127.44 g/mol
LogP21.52
Rot. Bonds10

About 2-(3-ethylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(6-methoxy-3H-naphthalen-3-id-2-yl)quinoline;2-phenyl-3-propan-2-ylquinoline;pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline

2-(3-ethylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(6-methoxy-3H-naphthalen-3-id-2-yl)quinoline;2-phenyl-3-propan-2-ylquinoline;pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline (PubChem CID 159528813) has the molecular formula C87H74F3Ir4N5O7-4 and a molecular weight of 2127.44 g/mol. Its IUPAC name is 2-(3-ethylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(6-methoxy-3H-naphthalen-3-id-2-yl)quinoline;2-phenyl-3-propan-2-ylquinoline;pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline.

Molecular Properties

Compound Name2-(3-ethylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(6-methoxy-3H-naphthalen-3-id-2-yl)quinoline;2-phenyl-3-propan-2-ylquinoline;pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline
PubChem CID159528813
Molecular FormulaC87H74F3Ir4N5O7-4
Molecular Weight2127.44 g/mol
Exact Mass2129.41
IUPAC Name2-(3-ethylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(6-methoxy-3H-naphthalen-3-id-2-yl)quinoline;2-phenyl-3-propan-2-ylquinoline;pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)c1cc2ccccc2nc1-c1[c-]cccc1.CCc1cc[c-]c(-c2ccc3ccccc3n2)c1.COc1ccc2cc(-c3ccc4ccccc4n3)[c-]cc2c1.FC(F)(F)c1cc[c-]c(-c2ccc3ccccc3n2)c1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C20H14NO.C18H16N.C17H14N.C16H9F3N.C6H5NO2.2C5H8O2.4Ir/c1-22-18-10-8-15-12-17(7-6-16(15)13-18)20-11-9-14-4-2-3-5-19(14)21-20;1-13(2)16-12-15-10-6-7-11-17(15)19-18(16)14-8-4-3-5-9-14;1-2-13-6-5-8-15(12-13)17-11-10-14-7-3-4-9-16(14)18-17;17-16(18,19)13-6-3-5-12(10-13)15-9-8-11-4-1-2-7-14(11)20-15;8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;;;/h2-6,8-13H,1H3;3-8,10-13H,1-2H3;3-7,9-12H,2H2,1H3;1-4,6-10H;1-4H,(H,8,9);2*3,6H,1-2H3;;;;/q4*-1;;;;;;;
InChIKeyONFNSCASAGTCEZ-UHFFFAOYSA-N
XLogP21.52
TPSA185.58 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002127.44
LogP ≤ 521.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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-ethylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(6-methoxy-3H-naphthalen-3-id-2-yl)quinoline;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]quinoline;pyridine-2-carboxylic acid;4-quinolin-2-ylbenzene-5-ide-1-carbonitrile
CID 157107775
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-(2,4-Difluorobenzene-6-id-1-yl)pyridine;3,5-diphenyl-2-phenylpyridine;tris(4-hydroxypent-3-en-2-one);heptakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;2-(4-methylbenzene-6-id-1-yl)pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;1-phenylisoquinoline;2-phenylpyridine;bis(pyridine-2-carboxylic acid)
CID 157213762
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;bis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;2-(4-methylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;2-phenylphenol;2-phenylpyridine;platinum;bis(pyridine-2-carboxylic acid);2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine
CID 157540889
bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);3-methyl-2-[3-(4-methylphenyl)benzene-6-id-1-yl]pyridine;3-methyl-2-[3-naphthalen-2-yl-4-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[3-(3-methylquinolin-2-yl)benzene-4-id-1-yl]benzonitrile;pyridine-2-carboxylic acid;N,N,3-trimethyl-2-(3-phenylbenzene-6-id-1-yl)pyridin-4-amine
CID 157582124
2-(3,4-Diphenylbenzene-6-id-1-yl)-5-phenylpyrazine;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(3-phenylbenzene-2-id-1-yl)pyridine;1-phenylisoquinoline;2-phenylphenol;2-phenylpyridine;platinum(2+);pyridine-2-carboxylic acid
CID 157715994
2-(4-Fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoxaline;tetrakis(iridium);2-(4-methoxybenzene-6-id-1-yl)-3-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinoxaline;2-(4-phenylbenzene-6-id-1-yl)-3-(4-phenylphenyl)-5,6,7,8-tetrahydroquinoxaline;tetrakis(pyridine-2-carboxylic acid);2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinoxaline
CID 157741197
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
3,5-Diphenyl-2-phenylpyrazine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;2-(4-methylbenzene-6-id-1-yl)pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;1-phenylisoquinoline;pyridine-2-carboxylic acid
CID 158397144
2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-(3-ethylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(6-methoxy-3H-naphthalen-3-id-2-yl)quinoline;2-(3-methylbenzene-2-id-1-yl)-3-propan-2-ylquinoline;pyridine-2-carboxylic acid
CID 159103362
bis(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;2-(2H-naphthalen-2-id-1-yl)quinoline;4-phenyl-2-(4H-pyridin-4-id-3-yl)pyridine;bis(pyridine-2-carboxylic acid)
CID 159320224
2-(3-ethylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(6-methoxy-3H-naphthalen-3-id-2-yl)quinoline;2-(3-methylbenzene-2-id-1-yl)-3-propan-2-ylquinoline;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]quinoline;pyridine-2-carboxylic acid
CID 159670999

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(6-methoxy-3H-naphthalen-3-id-2-yl)quinoline;2-phenyl-3-propan-2-ylquinoline;pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline?
The IUPAC name of 2-(3-ethylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(6-methoxy-3H-naphthalen-3-id-2-yl)quinoline;2-phenyl-3-propan-2-ylquinoline;pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline (CID 159528813) is 2-(3-ethylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(6-methoxy-3H-naphthalen-3-id-2-yl)quinoline;2-phenyl-3-propan-2-ylquinoline;pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline.
What is the SMILES notation for 2-(3-ethylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(6-methoxy-3H-naphthalen-3-id-2-yl)quinoline;2-phenyl-3-propan-2-ylquinoline;pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline?
The canonical SMILES for 2-(3-ethylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(6-methoxy-3H-naphthalen-3-id-2-yl)quinoline;2-phenyl-3-propan-2-ylquinoline;pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)c1cc2ccccc2nc1-c1[c-]cccc1.CCc1cc[c-]c(-c2ccc3ccccc3n2)c1.COc1ccc2cc(-c3ccc4ccccc4n3)[c-]cc2c1.FC(F)(F)c1cc[c-]c(-c2ccc3ccccc3n2)c1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 2-(3-ethylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(6-methoxy-3H-naphthalen-3-id-2-yl)quinoline;2-phenyl-3-propan-2-ylquinoline;pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline?
The InChIKey is ONFNSCASAGTCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14NO.C18H16N.C17H14N.C16H9F3N.C6H5NO2.2C5H8O2.4Ir/c1-22-18-10-8-15-12-17(7-6-16(15)13-18)20-11-9-14-4-2-3-5-19(14)21-20;1-13(2)16-12-15-10-6-7-11-17(15)19-18(16)14-8-4-3-5-9-14;1-2-13-6-5-8-15(12-13)17-11-10-14-7-3-4-9-16(14)18-17;17-16(18,19)13-6-3-5-12(10-13)15-9-8-11-4-1-2-7-14(11)20-15;8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;;;/h2-6,8-13H,1H3;3-8,10-13H,1-2H3;3-7,9-12H,2H2,1H3;1-4,6-10H;1-4H,(H,8,9);2*3,6H,1-2H3;;;;/q4*-1;;;;;;;.
What are the key properties of 2-(3-ethylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(6-methoxy-3H-naphthalen-3-id-2-yl)quinoline;2-phenyl-3-propan-2-ylquinoline;pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline?
2-(3-ethylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(6-methoxy-3H-naphthalen-3-id-2-yl)quinoline;2-phenyl-3-propan-2-ylquinoline;pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline has a molecular weight of 2127.44 g/mol, XLogP of 21.52, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(6-methoxy-3H-naphthalen-3-id-2-yl)quinoline;2-phenyl-3-propan-2-ylquinoline;pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline is sourced from PubChem (CID 159528813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).