10H-benzo[h]quinolin-10-ide;tris(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);7-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline;bis(7-methyl-2-phenylquinoline);2-phenylquinoline

C108H102Ir5N5O8-5 — CID 161247551

IUPAC10H-benzo[h]quinolin-10-ide;tris(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);7-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline;bis(7-methyl-2-phenylquinoline);2-phenylquinoline
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)C(=O)C=C(O)C(C)(C)C.Cc1ccc2ccc(-c3[c-]ccc(-c4ccccc4)c3)nc2c1.Cc1ccc2ccc(-c3[c-]cccc3)nc2c1.Cc1ccc2ccc(-c3[c-]cccc3)nc2c1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cccc2ccc3cccnc3c12.[c-]1ccccc1-c1ccc2ccccc2n1
InChIInChI=1S/C22H16N.2C16H12N.C15H10N.C13H8N.C11H20O2.3C5H8O2.5Ir/c1-16-10-11-18-12-13-21(23-22(18)14-16)20-9-5-8-19(15-20)17-6-3-2-4-7-17;2*1-12-7-8-14-9-10-15(17-16(14)11-12)13-5-3-2-4-6-13;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;1-10(2,3)8(12)7-9(13)11(4,5)6;3*1-4(6)3-5(2)7;;;;;/h2-8,10-15H,1H3;2*2-5,7-11H,1H3;1-6,8-11H;1-5,7-9H;7,12H,1-6H3;3*3,6H,1-2H3;;;;;/q5*-1;;;;;;;;;
InChIKeyOKNQXIJFGFHUQH-UHFFFAOYSA-N
MW2559.12 g/mol
LogP26.78
Rot. Bonds9

About 10H-benzo[h]quinolin-10-ide;tris(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);7-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline;bis(7-methyl-2-phenylquinoline);2-phenylquinoline

10H-benzo[h]quinolin-10-ide;tris(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);7-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline;bis(7-methyl-2-phenylquinoline);2-phenylquinoline (PubChem CID 161247551) has the molecular formula C108H102Ir5N5O8-5 and a molecular weight of 2559.12 g/mol. Its IUPAC name is 10H-benzo[h]quinolin-10-ide;tris(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);7-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline;bis(7-methyl-2-phenylquinoline);2-phenylquinoline.

Molecular Properties

Compound Name10H-benzo[h]quinolin-10-ide;tris(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);7-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline;bis(7-methyl-2-phenylquinoline);2-phenylquinoline
PubChem CID161247551
Molecular FormulaC108H102Ir5N5O8-5
Molecular Weight2559.12 g/mol
Exact Mass2561.59
IUPAC Name10H-benzo[h]quinolin-10-ide;tris(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);7-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline;bis(7-methyl-2-phenylquinoline);2-phenylquinoline
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)C(=O)C=C(O)C(C)(C)C.Cc1ccc2ccc(-c3[c-]ccc(-c4ccccc4)c3)nc2c1.Cc1ccc2ccc(-c3[c-]cccc3)nc2c1.Cc1ccc2ccc(-c3[c-]cccc3)nc2c1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cccc2ccc3cccnc3c12.[c-]1ccccc1-c1ccc2ccccc2n1
InChIInChI=1S/C22H16N.2C16H12N.C15H10N.C13H8N.C11H20O2.3C5H8O2.5Ir/c1-16-10-11-18-12-13-21(23-22(18)14-16)20-9-5-8-19(15-20)17-6-3-2-4-7-17;2*1-12-7-8-14-9-10-15(17-16(14)11-12)13-5-3-2-4-6-13;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;1-10(2,3)8(12)7-9(13)11(4,5)6;3*1-4(6)3-5(2)7;;;;;/h2-8,10-15H,1H3;2*2-5,7-11H,1H3;1-6,8-11H;1-5,7-9H;7,12H,1-6H3;3*3,6H,1-2H3;;;;;/q5*-1;;;;;;;;;
InChIKeyOKNQXIJFGFHUQH-UHFFFAOYSA-N
XLogP26.78
TPSA213.65 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002559.12
LogP ≤ 526.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 10H-benzo[h]quinolin-10-ide;tris(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);7-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline;bis(7-methyl-2-phenylquinoline);2-phenylquinoline with MolForge

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Related Compounds

10H-benzo[h]quinolin-10-ide;bis(4-hydroxypent-3-en-2-one);bis(iridium);7-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline
CID 160647236
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 58239768
4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;bis(iridium);bis(iridium(3+));tris(2-(3H-naphthalen-3-id-2-yl)quinoline);2-phenylquinoline;bis(2-pyridin-1-id-2-ylidenepyridin-1-ide);hydrochloride
CID 162278841
5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;bis(iridium);bis(2-phenylpyridine)
CID 160519862
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
4-(2,2-dimethylpropyl)-10H-benzo[h]quinolin-10-ide;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-phenylisoquinoline;2-phenylquinoline;2-(3H-thiophen-3-id-2-yl)pyridine
CID 157454984
tris(2-(3,5-dimethylbenzene-6-id-1-yl)-6-(4-methylphenyl)-4-(2-methylpropyl)quinoline);2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-6-phenylquinoline;6-hydroxy-2,8-dimethylnon-5-en-4-one;4-hydroxypent-3-en-2-one;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);pentakis(iridium);2-(3-phenylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;2-phenyl-5-(trideuteriomethyl)pyridine
CID 163976504
2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-hydroxypent-3-en-2-one;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tetrakis(iridium);bis(2-(2-methylbenzene-6-id-1-yl)pyridine)
CID 160696340
2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-(2,4-dimethylphenyl)-2-(3-methylbenzene-6-id-1-yl)pyridine;5-(3,5-dimethylphenyl)-4-methyl-2-phenylpyridine;bis(4-hydroxypent-3-en-2-one);4-hydroxy-3-phenylpent-3-en-2-one;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);pentakis(iridium)
CID 161072573
benzo[f]isoquinoline;5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1,3-dimethylbenzene-6-ide;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 164733704
2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;4-(2,4-dimethylphenyl)-2-phenylpyridine;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-methylbenzene-6-id-1-yl)-4-phenylpyridine;4-(3-methylphenyl)-2-phenylpyridine;4-(4-methylphenyl)-2-phenylpyridine
CID 160614248
tris(2-(3,5-dimethylbenzene-6-id-1-yl)-6-(4-methylphenyl)-4-(2-methylpropyl)quinoline);6-hydroxy-2,8-dimethylnon-5-en-4-one;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);5-phenyl-2-phenylpyridine;2-phenylpyridine
CID 157492358

Frequently Asked Questions

What is the IUPAC name of 10H-benzo[h]quinolin-10-ide;tris(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);7-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline;bis(7-methyl-2-phenylquinoline);2-phenylquinoline?
The IUPAC name of 10H-benzo[h]quinolin-10-ide;tris(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);7-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline;bis(7-methyl-2-phenylquinoline);2-phenylquinoline (CID 161247551) is 10H-benzo[h]quinolin-10-ide;tris(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);7-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline;bis(7-methyl-2-phenylquinoline);2-phenylquinoline.
What is the SMILES notation for 10H-benzo[h]quinolin-10-ide;tris(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);7-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline;bis(7-methyl-2-phenylquinoline);2-phenylquinoline?
The canonical SMILES for 10H-benzo[h]quinolin-10-ide;tris(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);7-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline;bis(7-methyl-2-phenylquinoline);2-phenylquinoline is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)C(=O)C=C(O)C(C)(C)C.Cc1ccc2ccc(-c3[c-]ccc(-c4ccccc4)c3)nc2c1.Cc1ccc2ccc(-c3[c-]cccc3)nc2c1.Cc1ccc2ccc(-c3[c-]cccc3)nc2c1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cccc2ccc3cccnc3c12.[c-]1ccccc1-c1ccc2ccccc2n1.
What is the InChIKey of 10H-benzo[h]quinolin-10-ide;tris(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);7-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline;bis(7-methyl-2-phenylquinoline);2-phenylquinoline?
The InChIKey is OKNQXIJFGFHUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N.2C16H12N.C15H10N.C13H8N.C11H20O2.3C5H8O2.5Ir/c1-16-10-11-18-12-13-21(23-22(18)14-16)20-9-5-8-19(15-20)17-6-3-2-4-7-17;2*1-12-7-8-14-9-10-15(17-16(14)11-12)13-5-3-2-4-6-13;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;1-10(2,3)8(12)7-9(13)11(4,5)6;3*1-4(6)3-5(2)7;;;;;/h2-8,10-15H,1H3;2*2-5,7-11H,1H3;1-6,8-11H;1-5,7-9H;7,12H,1-6H3;3*3,6H,1-2H3;;;;;/q5*-1;;;;;;;;;.
What are the key properties of 10H-benzo[h]quinolin-10-ide;tris(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);7-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline;bis(7-methyl-2-phenylquinoline);2-phenylquinoline?
10H-benzo[h]quinolin-10-ide;tris(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);7-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline;bis(7-methyl-2-phenylquinoline);2-phenylquinoline has a molecular weight of 2559.12 g/mol, XLogP of 26.78, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 10H-benzo[h]quinolin-10-ide;tris(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);7-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline;bis(7-methyl-2-phenylquinoline);2-phenylquinoline is sourced from PubChem (CID 161247551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).