pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-methoxybenzene-6-id-1-yl)quinoline;2-(4-methoxybenzene-6-id-1-yl)quinoline;2-[2-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline

C105H91F9Ir5N5O12-5 — CID 158069705

IUPACpentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-methoxybenzene-6-id-1-yl)quinoline;2-(4-methoxybenzene-6-id-1-yl)quinoline;2-[2-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.COc1c[c-]c(-c2ccc3ccccc3n2)cc1.COc1cc[c-]c(-c2ccc3ccccc3n2)c1.FC(F)(F)c1c[c-]c(-c2ccc3ccccc3n2)cc1.FC(F)(F)c1cc[c-]c(-c2ccc3ccccc3n2)c1.FC(F)(F)c1ccc[c-]c1-c1ccc2ccccc2n1.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/3C16H9F3N.2C16H12NO.5C5H8O2.5Ir/c17-16(18,19)13-7-3-2-6-12(13)15-10-9-11-5-1-4-8-14(11)20-15;17-16(18,19)13-6-3-5-12(10-13)15-9-8-11-4-1-2-7-14(11)20-15;17-16(18,19)13-8-5-12(6-9-13)15-10-7-11-3-1-2-4-14(11)20-15;1-18-14-7-4-6-13(11-14)16-10-9-12-5-2-3-8-15(12)17-16;1-18-14-9-6-13(7-10-14)16-11-8-12-4-2-3-5-15(12)17-16;5*1-4(6)3-5(2)7;;;;;/h1-5,7-10H;1-4,6-10H;1-5,7-10H;2-5,7-11H,1H3;2-6,8-11H,1H3;5*3,6H,1-2H3;;;;;/q5*-1;;;;;;;;;;
InChIKeyVFWMLBAVVLGILW-UHFFFAOYSA-N
MW2746.97 g/mol
LogP26.76
Rot. Bonds12

About pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-methoxybenzene-6-id-1-yl)quinoline;2-(4-methoxybenzene-6-id-1-yl)quinoline;2-[2-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline

pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-methoxybenzene-6-id-1-yl)quinoline;2-(4-methoxybenzene-6-id-1-yl)quinoline;2-[2-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline (PubChem CID 158069705) has the molecular formula C105H91F9Ir5N5O12-5 and a molecular weight of 2746.97 g/mol. Its IUPAC name is pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-methoxybenzene-6-id-1-yl)quinoline;2-(4-methoxybenzene-6-id-1-yl)quinoline;2-[2-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline.

Molecular Properties

Compound Namepentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-methoxybenzene-6-id-1-yl)quinoline;2-(4-methoxybenzene-6-id-1-yl)quinoline;2-[2-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline
PubChem CID158069705
Molecular FormulaC105H91F9Ir5N5O12-5
Molecular Weight2746.97 g/mol
Exact Mass2749.47
IUPAC Namepentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-methoxybenzene-6-id-1-yl)quinoline;2-(4-methoxybenzene-6-id-1-yl)quinoline;2-[2-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.COc1c[c-]c(-c2ccc3ccccc3n2)cc1.COc1cc[c-]c(-c2ccc3ccccc3n2)c1.FC(F)(F)c1c[c-]c(-c2ccc3ccccc3n2)cc1.FC(F)(F)c1cc[c-]c(-c2ccc3ccccc3n2)c1.FC(F)(F)c1ccc[c-]c1-c1ccc2ccccc2n1.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/3C16H9F3N.2C16H12NO.5C5H8O2.5Ir/c17-16(18,19)13-7-3-2-6-12(13)15-10-9-11-5-1-4-8-14(11)20-15;17-16(18,19)13-6-3-5-12(10-13)15-9-8-11-4-1-2-7-14(11)20-15;17-16(18,19)13-8-5-12(6-9-13)15-10-7-11-3-1-2-4-14(11)20-15;1-18-14-7-4-6-13(11-14)16-10-9-12-5-2-3-8-15(12)17-16;1-18-14-9-6-13(7-10-14)16-11-8-12-4-2-3-5-15(12)17-16;5*1-4(6)3-5(2)7;;;;;/h1-5,7-10H;1-4,6-10H;1-5,7-10H;2-5,7-11H,1H3;2-6,8-11H,1H3;5*3,6H,1-2H3;;;;;/q5*-1;;;;;;;;;;
InChIKeyVFWMLBAVVLGILW-UHFFFAOYSA-N
XLogP26.76
TPSA269.41 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002746.97
LogP ≤ 526.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

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'}

Analyze pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-methoxybenzene-6-id-1-yl)quinoline;2-(4-methoxybenzene-6-id-1-yl)quinoline;2-[2-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline with MolForge

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Related Compounds

2-(Cyclohexen-1-yl)-7-fluoroquinoline;2-(cyclohexen-1-yl)-3-(trifluoromethyl)quinoline;6-fluoro-2-(3-methylcyclohexen-1-yl)quinoline;7-fluoro-2-(3-methylcyclohexen-1-yl)quinoline;pentakis(iridium);2-(3-methylcyclohexen-1-yl)-3-(trifluoromethyl)quinoline;pentakis(2,2,6,6-tetramethylheptane-3,5-diol)
CID 157247494
1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);tetrakis(2-(3H-naphthalen-3-id-2-yl)quinoline);1,1,1-trifluoro-4-hydroxy-5,5-dimethylhex-3-en-2-one;1,1,1-trifluoro-4-hydroxypent-3-en-2-one
CID 157326393
tetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,3-dimethylspiro[5.5]undecan-9-yl)-5,7-dimethylquinoline);1-cyclohexyl-4,4,4-trifluoro-3-hydroxybut-2-en-1-one;5-ethyl-1,1,1-trifluoro-2-hydroxyhept-2-en-4-one;tetrakis(iridium);6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one;6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one
CID 157550379
2-(2,4-Difluoro-3-phenylbenzene-6-id-1-yl)-3-methylquinoline;3-ethyl-2-(3-phenylbenzene-6-id-1-yl)quinoline;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);3-methyl-2-[3-naphthalen-2-yl-4-(trifluoromethyl)benzene-6-id-1-yl]quinoline;3-phenyl-2-(3-phenylbenzene-6-id-1-yl)quinoline
CID 157643685
bis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline);2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-propylquinoline;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-(3,3,3-trifluoropropyl)quinoline;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-hydroxypent-3-en-2-one;tetrakis(iridium);1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one
CID 157660383
tetrakis(4-[4,4-bis(2-methylpropyl)cyclohexyl]-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethylquinoline);5-hydroxy-2,6-dimethylhept-4-en-3-one;6-hydroxy-2,8-dimethylnon-5-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);1,1,1-trifluoro-2-hydroxy-6-methylhept-2-en-4-one
CID 157751663
tris(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4-cyclohexylcyclohexyl)-5,7-dimethylquinoline);2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-(2,2,4,4-tetramethylspiro[5.5]undecan-9-yl)quinoline;1-cyclohexyl-4,4,4-trifluoro-3-hydroxybut-2-en-1-one;1-(4,4-dimethylcyclohexyl)-4,4,4-trifluoro-3-hydroxybut-2-en-1-one;5-ethyl-1,1,1-trifluoro-2-hydroxyhept-2-en-4-one;tetrakis(iridium);1,1,1-trifluoro-2-hydroxy-6-methylhept-2-en-4-one
CID 157840243
4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);tris(2-(3H-naphthalen-3-id-2-yl)quinoline);2-(4-phenylbenzene-6-id-1-yl)quinoline;1,1,1-trifluoro-4-hydroxy-5,5-dimethylhex-3-en-2-one;1,1,1-trifluoro-4-hydroxypent-3-en-2-one;tetrakis(tritiomethane)
CID 157851225
2-(2,4-difluorobenzene-6-id-1-yl)-4-phenylquinoline;2-(2,4-difluorobenzene-6-id-1-yl)quinoline;decakis(4-hydroxypent-3-en-2-one);decakis(iridium);2-(3-methoxybenzene-6-id-1-yl)quinoline;2-(4-methoxybenzene-6-id-1-yl)quinoline;2-(2-methylbenzene-6-id-1-yl)-4-phenylquinoline;4-methyl-2-phenylquinoline;2-(2H-naphthalen-2-id-1-yl)-3-naphthalen-1-ylpyridine;2-[2-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline
CID 157894331
6-Cyclohexyl-2-phenylquinoline;2-(3,5-difluorobenzene-6-id-1-yl)quinoline-6-carbonitrile;2-(3-ethylbenzene-6-id-1-yl)quinoline;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-methylbenzene-2-id-1-yl)-3-propan-2-ylquinoline;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]quinoline
CID 157914447
2-(2,4-difluorobenzene-6-id-1-yl)-4-phenylquinoline;2-(2,4-difluorobenzene-6-id-1-yl)quinoline;decakis(4-hydroxypent-3-en-2-one);decakis(iridium);2-(3-methoxybenzene-6-id-1-yl)quinoline;2-(4-methoxybenzene-6-id-1-yl)quinoline;2-(2-methylbenzene-6-id-1-yl)-4-phenylquinoline;4-methyl-2-phenylquinoline;2-(2H-naphthalen-2-id-1-yl)-3-naphthalen-1-ylpyridine;2-[2-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]quinoline
CID 158010827
10H-benzo[h]quinolin-10-ide;bis(6,10-dihydro-5H-benzo[h]quinolin-10-ide);tris(1-(4-hexylbenzene-6-id-1-yl)isoquinoline);tetrakis(iridium);tris(1-(4-methoxybenzene-6-id-1-yl)isoquinoline);tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline)
CID 158016405

Frequently Asked Questions

What is the IUPAC name of pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-methoxybenzene-6-id-1-yl)quinoline;2-(4-methoxybenzene-6-id-1-yl)quinoline;2-[2-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline?
The IUPAC name of pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-methoxybenzene-6-id-1-yl)quinoline;2-(4-methoxybenzene-6-id-1-yl)quinoline;2-[2-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline (CID 158069705) is pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-methoxybenzene-6-id-1-yl)quinoline;2-(4-methoxybenzene-6-id-1-yl)quinoline;2-[2-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline.
What is the SMILES notation for pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-methoxybenzene-6-id-1-yl)quinoline;2-(4-methoxybenzene-6-id-1-yl)quinoline;2-[2-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline?
The canonical SMILES for pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-methoxybenzene-6-id-1-yl)quinoline;2-(4-methoxybenzene-6-id-1-yl)quinoline;2-[2-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.COc1c[c-]c(-c2ccc3ccccc3n2)cc1.COc1cc[c-]c(-c2ccc3ccccc3n2)c1.FC(F)(F)c1c[c-]c(-c2ccc3ccccc3n2)cc1.FC(F)(F)c1cc[c-]c(-c2ccc3ccccc3n2)c1.FC(F)(F)c1ccc[c-]c1-c1ccc2ccccc2n1.[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-methoxybenzene-6-id-1-yl)quinoline;2-(4-methoxybenzene-6-id-1-yl)quinoline;2-[2-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline?
The InChIKey is VFWMLBAVVLGILW-UHFFFAOYSA-N. The full InChI is InChI=1S/3C16H9F3N.2C16H12NO.5C5H8O2.5Ir/c17-16(18,19)13-7-3-2-6-12(13)15-10-9-11-5-1-4-8-14(11)20-15;17-16(18,19)13-6-3-5-12(10-13)15-9-8-11-4-1-2-7-14(11)20-15;17-16(18,19)13-8-5-12(6-9-13)15-10-7-11-3-1-2-4-14(11)20-15;1-18-14-7-4-6-13(11-14)16-10-9-12-5-2-3-8-15(12)17-16;1-18-14-9-6-13(7-10-14)16-11-8-12-4-2-3-5-15(12)17-16;5*1-4(6)3-5(2)7;;;;;/h1-5,7-10H;1-4,6-10H;1-5,7-10H;2-5,7-11H,1H3;2-6,8-11H,1H3;5*3,6H,1-2H3;;;;;/q5*-1;;;;;;;;;;.
What are the key properties of pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-methoxybenzene-6-id-1-yl)quinoline;2-(4-methoxybenzene-6-id-1-yl)quinoline;2-[2-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline?
pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-methoxybenzene-6-id-1-yl)quinoline;2-(4-methoxybenzene-6-id-1-yl)quinoline;2-[2-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline has a molecular weight of 2746.97 g/mol, XLogP of 26.76, 12 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-methoxybenzene-6-id-1-yl)quinoline;2-(4-methoxybenzene-6-id-1-yl)quinoline;2-[2-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline is sourced from PubChem (CID 158069705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).