3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;7-fluoro-3-phenylisoquinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);3-(3-isocyanobenzene-6-id-1-yl)isoquinoline;3-(3-methoxybenzene-6-id-1-yl)isoquinoline;3-phenylisoquinoline

C104H94FIr5N6O11-5 — CID 160671261

IUPAC3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;7-fluoro-3-phenylisoquinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);3-(3-isocyanobenzene-6-id-1-yl)isoquinoline;3-(3-methoxybenzene-6-id-1-yl)isoquinoline;3-phenylisoquinoline
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.COc1cc[c-]c(-c2cc3ccccc3cn2)c1.Cc1[c-]c(-c2cc3ccccc3cn2)cc(C)c1.Fc1ccc2cc(-c3[c-]cccc3)ncc2c1.[C-]#[N+]c1cc[c-]c(-c2cc3ccccc3cn2)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc2ccccc2cn1
InChIInChI=1S/C17H14N.C16H9N2.C16H12NO.C15H9FN.C15H10N.5C5H8O2.5Ir/c1-12-7-13(2)9-16(8-12)17-10-14-5-3-4-6-15(14)11-18-17;1-17-15-8-4-7-13(9-15)16-10-12-5-2-3-6-14(12)11-18-16;1-18-15-8-4-7-13(9-15)16-10-12-5-2-3-6-14(12)11-17-16;16-14-7-6-12-9-15(17-10-13(12)8-14)11-4-2-1-3-5-11;1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;5*1-4(6)3-5(2)7;;;;;/h3-8,10-11H,1-2H3;2-6,8-11H;2-6,8-11H,1H3;1-4,6-10H;1-6,8-11H;5*3,6H,1-2H3;;;;;/q5*-1;;;;;;;;;;
InChIKeyUBZCOWXBLGSCEI-UHFFFAOYSA-N
MW2584.01 g/mol
LogP25.00
Rot. Bonds11

About 3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;7-fluoro-3-phenylisoquinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);3-(3-isocyanobenzene-6-id-1-yl)isoquinoline;3-(3-methoxybenzene-6-id-1-yl)isoquinoline;3-phenylisoquinoline

3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;7-fluoro-3-phenylisoquinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);3-(3-isocyanobenzene-6-id-1-yl)isoquinoline;3-(3-methoxybenzene-6-id-1-yl)isoquinoline;3-phenylisoquinoline (PubChem CID 160671261) has the molecular formula C104H94FIr5N6O11-5 and a molecular weight of 2584.01 g/mol. Its IUPAC name is 3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;7-fluoro-3-phenylisoquinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);3-(3-isocyanobenzene-6-id-1-yl)isoquinoline;3-(3-methoxybenzene-6-id-1-yl)isoquinoline;3-phenylisoquinoline.

Molecular Properties

Compound Name3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;7-fluoro-3-phenylisoquinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);3-(3-isocyanobenzene-6-id-1-yl)isoquinoline;3-(3-methoxybenzene-6-id-1-yl)isoquinoline;3-phenylisoquinoline
PubChem CID160671261
Molecular FormulaC104H94FIr5N6O11-5
Molecular Weight2584.01 g/mol
Exact Mass2586.51
IUPAC Name3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;7-fluoro-3-phenylisoquinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);3-(3-isocyanobenzene-6-id-1-yl)isoquinoline;3-(3-methoxybenzene-6-id-1-yl)isoquinoline;3-phenylisoquinoline
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.COc1cc[c-]c(-c2cc3ccccc3cn2)c1.Cc1[c-]c(-c2cc3ccccc3cn2)cc(C)c1.Fc1ccc2cc(-c3[c-]cccc3)ncc2c1.[C-]#[N+]c1cc[c-]c(-c2cc3ccccc3cn2)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc2ccccc2cn1
InChIInChI=1S/C17H14N.C16H9N2.C16H12NO.C15H9FN.C15H10N.5C5H8O2.5Ir/c1-12-7-13(2)9-16(8-12)17-10-14-5-3-4-6-15(14)11-18-17;1-17-15-8-4-7-13(9-15)16-10-12-5-2-3-6-14(12)11-18-16;1-18-15-8-4-7-13(9-15)16-10-12-5-2-3-6-14(12)11-17-16;16-14-7-6-12-9-15(17-10-13(12)8-14)11-4-2-1-3-5-11;1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;5*1-4(6)3-5(2)7;;;;;/h3-8,10-11H,1-2H3;2-6,8-11H;2-6,8-11H,1H3;1-4,6-10H;1-6,8-11H;5*3,6H,1-2H3;;;;;/q5*-1;;;;;;;;;;
InChIKeyUBZCOWXBLGSCEI-UHFFFAOYSA-N
XLogP25.00
TPSA264.54 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002584.01
LogP ≤ 525.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

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 3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;7-fluoro-3-phenylisoquinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);3-(3-isocyanobenzene-6-id-1-yl)isoquinoline;3-(3-methoxybenzene-6-id-1-yl)isoquinoline;3-phenylisoquinoline with MolForge

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Launch Full Analysis

Related Compounds

(Z)-4-hydroxypent-3-en-2-one;iridium;2-(3-isocyanobenzene-6-id-1-yl)pyridine
CID 58162321
2-(3,5-dimethylbenzene-6-id-1-yl)-4,7-dimethylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-5,7-dimethylquinoline;3-(3,5-dimethylbenzene-6-id-1-yl)-4-methylisoquinoline;[2-(3,5-dimethylbenzene-6-id-1-yl)quinolin-6-yl]-trimethylsilane;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);3-(3-methylbenzene-2-id-1-yl)isoquinoline;2-phenylpyridine
CID 161405069
2-(3,4-dimethylbenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(3-methoxybenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline;2-(3-methylbenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline
CID 160715758
[6-(4-tert-butylbenzene-6-id-1-yl)-3-pyridinyl]-phenylmethanone;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-(4-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)quinoline;4-hydroxypent-3-en-2-one;tetrakis(iridium);2-(4-methylbenzene-6-id-1-yl)-4-phenylquinoline;phenyl-(6-phenyl-3-pyridinyl)methanone;bis(2-phenylquinoline)
CID 162057448
6-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-methylphenyl)thieno[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626669
[2-(3,5-dimethylbenzene-6-id-1-yl)quinolin-6-yl]-trimethylsilane;bis(4-hydroxypent-3-en-2-one);tris(iridium);methane;4-methyl-3-(3-methylbenzene-6-id-1-yl)isoquinoline;3-phenylisoquinoline;N-(2-phenylphenyl)-1-(3-pyridin-2-ylbenzene-2-id-1-yl)methanimine;2-phenylpyridine;platinum(2+)
CID 158484907
2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;6-fluoro-4-(2-methylpropyl)-2-phenylquinoline;6-hydroxy-2,8-dimethylnon-5-en-4-one;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);6-methyl-2-(3-methylbenzene-6-id-1-yl)-4-(4-methylphenyl)quinoline;6-methyl-2-(4-methylbenzene-6-id-1-yl)-4-(4-methylphenyl)quinoline
CID 158331007
2-(3H-dibenzofuran-3-id-4-yl)pyridine;2-(3,5-dimethylbenzene-6-id-1-yl)-6-fluoroquinoline;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);4-methyl-5-phenyl-2-phenylpyridine;bis(2-phenylpyridine)
CID 159229699
2-(2,4-dimethylbenzene-6-id-1-yl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(3-phenylbenzene-6-id-1-yl)-5-propan-2-ylpyridine;2-phenylpyridine
CID 161144340
iridium;3-(3-methylbenzene-6-id-1-yl)isoquinoline;2-phenylpyridine
CID 155620539
2-(2,6-dimethylphenyl)-5-phenylthieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626403
CID 158094821
CID 158094821

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;7-fluoro-3-phenylisoquinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);3-(3-isocyanobenzene-6-id-1-yl)isoquinoline;3-(3-methoxybenzene-6-id-1-yl)isoquinoline;3-phenylisoquinoline?
The IUPAC name of 3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;7-fluoro-3-phenylisoquinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);3-(3-isocyanobenzene-6-id-1-yl)isoquinoline;3-(3-methoxybenzene-6-id-1-yl)isoquinoline;3-phenylisoquinoline (CID 160671261) is 3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;7-fluoro-3-phenylisoquinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);3-(3-isocyanobenzene-6-id-1-yl)isoquinoline;3-(3-methoxybenzene-6-id-1-yl)isoquinoline;3-phenylisoquinoline.
What is the SMILES notation for 3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;7-fluoro-3-phenylisoquinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);3-(3-isocyanobenzene-6-id-1-yl)isoquinoline;3-(3-methoxybenzene-6-id-1-yl)isoquinoline;3-phenylisoquinoline?
The canonical SMILES for 3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;7-fluoro-3-phenylisoquinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);3-(3-isocyanobenzene-6-id-1-yl)isoquinoline;3-(3-methoxybenzene-6-id-1-yl)isoquinoline;3-phenylisoquinoline 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.COc1cc[c-]c(-c2cc3ccccc3cn2)c1.Cc1[c-]c(-c2cc3ccccc3cn2)cc(C)c1.Fc1ccc2cc(-c3[c-]cccc3)ncc2c1.[C-]#[N+]c1cc[c-]c(-c2cc3ccccc3cn2)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc2ccccc2cn1.
What is the InChIKey of 3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;7-fluoro-3-phenylisoquinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);3-(3-isocyanobenzene-6-id-1-yl)isoquinoline;3-(3-methoxybenzene-6-id-1-yl)isoquinoline;3-phenylisoquinoline?
The InChIKey is UBZCOWXBLGSCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N.C16H9N2.C16H12NO.C15H9FN.C15H10N.5C5H8O2.5Ir/c1-12-7-13(2)9-16(8-12)17-10-14-5-3-4-6-15(14)11-18-17;1-17-15-8-4-7-13(9-15)16-10-12-5-2-3-6-14(12)11-18-16;1-18-15-8-4-7-13(9-15)16-10-12-5-2-3-6-14(12)11-17-16;16-14-7-6-12-9-15(17-10-13(12)8-14)11-4-2-1-3-5-11;1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;5*1-4(6)3-5(2)7;;;;;/h3-8,10-11H,1-2H3;2-6,8-11H;2-6,8-11H,1H3;1-4,6-10H;1-6,8-11H;5*3,6H,1-2H3;;;;;/q5*-1;;;;;;;;;;.
What are the key properties of 3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;7-fluoro-3-phenylisoquinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);3-(3-isocyanobenzene-6-id-1-yl)isoquinoline;3-(3-methoxybenzene-6-id-1-yl)isoquinoline;3-phenylisoquinoline?
3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;7-fluoro-3-phenylisoquinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);3-(3-isocyanobenzene-6-id-1-yl)isoquinoline;3-(3-methoxybenzene-6-id-1-yl)isoquinoline;3-phenylisoquinoline has a molecular weight of 2584.01 g/mol, XLogP of 25.00, 11 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;7-fluoro-3-phenylisoquinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);3-(3-isocyanobenzene-6-id-1-yl)isoquinoline;3-(3-methoxybenzene-6-id-1-yl)isoquinoline;3-phenylisoquinoline is sourced from PubChem (CID 160671261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).