1-(3,5-difluorobenzene-6-id-1-yl)isoquinoline;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;tetrakis(iridium);3-(3-methylbenzene-6-id-1-yl)isoquinoline;tris(pentane-2,4-dione);2,2,6,6-tetramethylheptane-3,5-dione;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline

C89H84F6Ir4N4O8-4 — CID 157370316

IUPAC1-(3,5-difluorobenzene-6-id-1-yl)isoquinoline;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;tetrakis(iridium);3-(3-methylbenzene-6-id-1-yl)isoquinoline;tris(pentane-2,4-dione);2,2,6,6-tetramethylheptane-3,5-dione;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline
SMILESCC(=O)CC(C)=O.CC(=O)CC(C)=O.CC(=O)CC(C)=O.CC(C)(C)C(=O)CC(=O)C(C)(C)C.Cc1cc(-c2nccc3ccccc23)[c-]cc1F.Cc1cc[c-]c(-c2cc3ccccc3cn2)c1.FC(F)(F)c1c[c-]c(-c2nccc3ccccc23)cc1.Fc1[c-]c(-c2nccc3ccccc23)cc(F)c1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C16H9F3N.C16H11FN.C16H12N.C15H8F2N.C11H20O2.3C5H8O2.4Ir/c17-16(18,19)13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-20-15;1-11-10-13(6-7-15(11)17)16-14-5-3-2-4-12(14)8-9-18-16;1-12-5-4-8-14(9-12)16-10-13-6-2-3-7-15(13)11-17-16;16-12-7-11(8-13(17)9-12)15-14-4-2-1-3-10(14)5-6-18-15;1-10(2,3)8(12)7-9(13)11(4,5)6;3*1-4(6)3-5(2)7;;;;/h1-5,7-10H;2-5,7-10H,1H3;2-7,9-11H,1H3;1-7,9H;7H2,1-6H3;3*3H2,1-2H3;;;;/q4*-1;;;;;;;;
InChIKeyQRNHRQZIPIQLKM-UHFFFAOYSA-N
MW2220.53 g/mol
LogP21.12
Rot. Bonds12

About 1-(3,5-difluorobenzene-6-id-1-yl)isoquinoline;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;tetrakis(iridium);3-(3-methylbenzene-6-id-1-yl)isoquinoline;tris(pentane-2,4-dione);2,2,6,6-tetramethylheptane-3,5-dione;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline

1-(3,5-difluorobenzene-6-id-1-yl)isoquinoline;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;tetrakis(iridium);3-(3-methylbenzene-6-id-1-yl)isoquinoline;tris(pentane-2,4-dione);2,2,6,6-tetramethylheptane-3,5-dione;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline (PubChem CID 157370316) has the molecular formula C89H84F6Ir4N4O8-4 and a molecular weight of 2220.53 g/mol. Its IUPAC name is 1-(3,5-difluorobenzene-6-id-1-yl)isoquinoline;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;tetrakis(iridium);3-(3-methylbenzene-6-id-1-yl)isoquinoline;tris(pentane-2,4-dione);2,2,6,6-tetramethylheptane-3,5-dione;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline.

Molecular Properties

Compound Name1-(3,5-difluorobenzene-6-id-1-yl)isoquinoline;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;tetrakis(iridium);3-(3-methylbenzene-6-id-1-yl)isoquinoline;tris(pentane-2,4-dione);2,2,6,6-tetramethylheptane-3,5-dione;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline
PubChem CID157370316
Molecular FormulaC89H84F6Ir4N4O8-4
Molecular Weight2220.53 g/mol
Exact Mass2222.47
IUPAC Name1-(3,5-difluorobenzene-6-id-1-yl)isoquinoline;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;tetrakis(iridium);3-(3-methylbenzene-6-id-1-yl)isoquinoline;tris(pentane-2,4-dione);2,2,6,6-tetramethylheptane-3,5-dione;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline
SMILESCC(=O)CC(C)=O.CC(=O)CC(C)=O.CC(=O)CC(C)=O.CC(C)(C)C(=O)CC(=O)C(C)(C)C.Cc1cc(-c2nccc3ccccc23)[c-]cc1F.Cc1cc[c-]c(-c2cc3ccccc3cn2)c1.FC(F)(F)c1c[c-]c(-c2nccc3ccccc23)cc1.Fc1[c-]c(-c2nccc3ccccc23)cc(F)c1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C16H9F3N.C16H11FN.C16H12N.C15H8F2N.C11H20O2.3C5H8O2.4Ir/c17-16(18,19)13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-20-15;1-11-10-13(6-7-15(11)17)16-14-5-3-2-4-12(14)8-9-18-16;1-12-5-4-8-14(9-12)16-10-13-6-2-3-7-15(13)11-17-16;16-12-7-11(8-13(17)9-12)15-14-4-2-1-3-10(14)5-6-18-15;1-10(2,3)8(12)7-9(13)11(4,5)6;3*1-4(6)3-5(2)7;;;;/h1-5,7-10H;2-5,7-10H,1H3;2-7,9-11H,1H3;1-7,9H;7H2,1-6H3;3*3H2,1-2H3;;;;/q4*-1;;;;;;;;
InChIKeyQRNHRQZIPIQLKM-UHFFFAOYSA-N
XLogP21.12
TPSA188.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002220.53
LogP ≤ 521.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 1-(3,5-difluorobenzene-6-id-1-yl)isoquinoline;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;tetrakis(iridium);3-(3-methylbenzene-6-id-1-yl)isoquinoline;tris(pentane-2,4-dione);2,2,6,6-tetramethylheptane-3,5-dione;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline with MolForge

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Related Compounds

Bis[2-(1-isoquinolinyl)phenyl](2,2,6,6-tetramethyl-3,5-heptanedionato)iridium
CID 172907499
3-[9,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
CID 59859332
10H-benzo[h]quinolin-10-ide;iridium;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline
CID 59859355
Iridium(3+);2-[4-[2-[3-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[2-[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine
CID 153319855
1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3-deuterio-6-propan-2-ylisoquinoline;3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium
CID 155639286
bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium
CID 155639322
6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-cyclopentyl-3-deuterio-1-(3-methyl-5-propan-2-ylbenzene-2-id-1-yl)isoquinoline;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium
CID 155639324
6-cyclohexyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-cyclohexyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium
CID 155639387
bis(6-cyclohexyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium
CID 155639411
3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;3-deuterio-1-(3-methyl-5-propan-2-ylbenzene-2-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium
CID 155639427
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,3,3-trifluoro-2,2-dimethylpropyl)-2,8-phenanthroline;iridium
CID 156667248
4-Tert-butyl-2-phenylpyridine;4-(3,4-diphenylbenzene-6-id-1-yl)benzo[f]isoquinoline;(5-hydroxy-2,6-dimethylhept-4-en-3-ylidene)oxidanium;bis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium(3-));4-(3-methyl-4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;3-methyl-2-phenylpyridine;4-(3-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(3-phenylbenzene-6-id-1-yl)-8-propan-2-ylbenzo[f]isoquinoline;4-phenyl-2-phenylpyridine;2-phenylpyridine;(1,1,1-trifluoro-4-hydroxypent-3-en-2-ylidene)oxidanium
CID 157136876

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorobenzene-6-id-1-yl)isoquinoline;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;tetrakis(iridium);3-(3-methylbenzene-6-id-1-yl)isoquinoline;tris(pentane-2,4-dione);2,2,6,6-tetramethylheptane-3,5-dione;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline?
The IUPAC name of 1-(3,5-difluorobenzene-6-id-1-yl)isoquinoline;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;tetrakis(iridium);3-(3-methylbenzene-6-id-1-yl)isoquinoline;tris(pentane-2,4-dione);2,2,6,6-tetramethylheptane-3,5-dione;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline (CID 157370316) is 1-(3,5-difluorobenzene-6-id-1-yl)isoquinoline;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;tetrakis(iridium);3-(3-methylbenzene-6-id-1-yl)isoquinoline;tris(pentane-2,4-dione);2,2,6,6-tetramethylheptane-3,5-dione;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline.
What is the SMILES notation for 1-(3,5-difluorobenzene-6-id-1-yl)isoquinoline;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;tetrakis(iridium);3-(3-methylbenzene-6-id-1-yl)isoquinoline;tris(pentane-2,4-dione);2,2,6,6-tetramethylheptane-3,5-dione;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline?
The canonical SMILES for 1-(3,5-difluorobenzene-6-id-1-yl)isoquinoline;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;tetrakis(iridium);3-(3-methylbenzene-6-id-1-yl)isoquinoline;tris(pentane-2,4-dione);2,2,6,6-tetramethylheptane-3,5-dione;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline is CC(=O)CC(C)=O.CC(=O)CC(C)=O.CC(=O)CC(C)=O.CC(C)(C)C(=O)CC(=O)C(C)(C)C.Cc1cc(-c2nccc3ccccc23)[c-]cc1F.Cc1cc[c-]c(-c2cc3ccccc3cn2)c1.FC(F)(F)c1c[c-]c(-c2nccc3ccccc23)cc1.Fc1[c-]c(-c2nccc3ccccc23)cc(F)c1.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 1-(3,5-difluorobenzene-6-id-1-yl)isoquinoline;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;tetrakis(iridium);3-(3-methylbenzene-6-id-1-yl)isoquinoline;tris(pentane-2,4-dione);2,2,6,6-tetramethylheptane-3,5-dione;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline?
The InChIKey is QRNHRQZIPIQLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N.C16H11FN.C16H12N.C15H8F2N.C11H20O2.3C5H8O2.4Ir/c17-16(18,19)13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-20-15;1-11-10-13(6-7-15(11)17)16-14-5-3-2-4-12(14)8-9-18-16;1-12-5-4-8-14(9-12)16-10-13-6-2-3-7-15(13)11-17-16;16-12-7-11(8-13(17)9-12)15-14-4-2-1-3-10(14)5-6-18-15;1-10(2,3)8(12)7-9(13)11(4,5)6;3*1-4(6)3-5(2)7;;;;/h1-5,7-10H;2-5,7-10H,1H3;2-7,9-11H,1H3;1-7,9H;7H2,1-6H3;3*3H2,1-2H3;;;;/q4*-1;;;;;;;;.
What are the key properties of 1-(3,5-difluorobenzene-6-id-1-yl)isoquinoline;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;tetrakis(iridium);3-(3-methylbenzene-6-id-1-yl)isoquinoline;tris(pentane-2,4-dione);2,2,6,6-tetramethylheptane-3,5-dione;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline?
1-(3,5-difluorobenzene-6-id-1-yl)isoquinoline;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;tetrakis(iridium);3-(3-methylbenzene-6-id-1-yl)isoquinoline;tris(pentane-2,4-dione);2,2,6,6-tetramethylheptane-3,5-dione;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline has a molecular weight of 2220.53 g/mol, XLogP of 21.12, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorobenzene-6-id-1-yl)isoquinoline;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;tetrakis(iridium);3-(3-methylbenzene-6-id-1-yl)isoquinoline;tris(pentane-2,4-dione);2,2,6,6-tetramethylheptane-3,5-dione;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline is sourced from PubChem (CID 157370316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).