3-chloro-6-phenylpyridazine;2-(2-fluorobenzene-6-id-1-yl)quinoline;tetrakis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);2-(2-methylbenzene-6-id-1-yl)quinoline;2-phenylquinoline;(2-quinolin-2-ylbenzene-3-id-1-yl)methanol

C103H101ClFIr5N6O11-5 — CID 159957648

IUPAC3-chloro-6-phenylpyridazine;2-(2-fluorobenzene-6-id-1-yl)quinoline;tetrakis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);2-(2-methylbenzene-6-id-1-yl)quinoline;2-phenylquinoline;(2-quinolin-2-ylbenzene-3-id-1-yl)methanol
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(C)(C)C(=O)C=C(O)C(C)(C)C.Cc1ccc[c-]c1-c1ccc2ccccc2n1.Clc1ccc(-c2[c-]cccc2)nn1.Fc1ccc[c-]c1-c1ccc2ccccc2n1.OCc1ccc[c-]c1-c1ccc2ccccc2n1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccc2ccccc2n1
InChIInChI=1S/C16H12NO.C16H12N.C15H9FN.C15H10N.C11H20O2.C10H6ClN2.4C5H8O2.5Ir/c18-11-13-6-1-3-7-14(13)16-10-9-12-5-2-4-8-15(12)17-16;1-12-6-2-4-8-14(12)16-11-10-13-7-3-5-9-15(13)17-16;16-13-7-3-2-6-12(13)15-10-9-11-5-1-4-8-14(11)17-15;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-10(2,3)8(12)7-9(13)11(4,5)6;11-10-7-6-9(12-13-10)8-4-2-1-3-5-8;4*1-4(6)3-5(2)7;;;;;/h1-6,8-10,18H,11H2;2-7,9-11H,1H3;1-5,7-10H;1-6,8-11H;7,12H,1-6H3;1-4,6-7H;4*3,6H,1-2H3;;;;;/q4*-1;;-1;;;;;;;;;
InChIKeyUJXVSGAHLGZERL-UHFFFAOYSA-N
MW2614.51 g/mol
LogP24.57
Rot. Bonds11

About 3-chloro-6-phenylpyridazine;2-(2-fluorobenzene-6-id-1-yl)quinoline;tetrakis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);2-(2-methylbenzene-6-id-1-yl)quinoline;2-phenylquinoline;(2-quinolin-2-ylbenzene-3-id-1-yl)methanol

3-chloro-6-phenylpyridazine;2-(2-fluorobenzene-6-id-1-yl)quinoline;tetrakis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);2-(2-methylbenzene-6-id-1-yl)quinoline;2-phenylquinoline;(2-quinolin-2-ylbenzene-3-id-1-yl)methanol (PubChem CID 159957648) has the molecular formula C103H101ClFIr5N6O11-5 and a molecular weight of 2614.51 g/mol. Its IUPAC name is 3-chloro-6-phenylpyridazine;2-(2-fluorobenzene-6-id-1-yl)quinoline;tetrakis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);2-(2-methylbenzene-6-id-1-yl)quinoline;2-phenylquinoline;(2-quinolin-2-ylbenzene-3-id-1-yl)methanol.

Molecular Properties

Compound Name3-chloro-6-phenylpyridazine;2-(2-fluorobenzene-6-id-1-yl)quinoline;tetrakis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);2-(2-methylbenzene-6-id-1-yl)quinoline;2-phenylquinoline;(2-quinolin-2-ylbenzene-3-id-1-yl)methanol
PubChem CID159957648
Molecular FormulaC103H101ClFIr5N6O11-5
Molecular Weight2614.51 g/mol
Exact Mass2616.54
IUPAC Name3-chloro-6-phenylpyridazine;2-(2-fluorobenzene-6-id-1-yl)quinoline;tetrakis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);2-(2-methylbenzene-6-id-1-yl)quinoline;2-phenylquinoline;(2-quinolin-2-ylbenzene-3-id-1-yl)methanol
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(C)(C)C(=O)C=C(O)C(C)(C)C.Cc1ccc[c-]c1-c1ccc2ccccc2n1.Clc1ccc(-c2[c-]cccc2)nn1.Fc1ccc[c-]c1-c1ccc2ccccc2n1.OCc1ccc[c-]c1-c1ccc2ccccc2n1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccc2ccccc2n1
InChIInChI=1S/C16H12NO.C16H12N.C15H9FN.C15H10N.C11H20O2.C10H6ClN2.4C5H8O2.5Ir/c18-11-13-6-1-3-7-14(13)16-10-9-12-5-2-4-8-15(12)17-16;1-12-6-2-4-8-14(12)16-11-10-13-7-3-5-9-15(13)17-16;16-13-7-3-2-6-12(13)15-10-9-11-5-1-4-8-14(11)17-15;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-10(2,3)8(12)7-9(13)11(4,5)6;11-10-7-6-9(12-13-10)8-4-2-1-3-5-8;4*1-4(6)3-5(2)7;;;;;/h1-6,8-10,18H,11H2;2-7,9-11H,1H3;1-5,7-10H;1-6,8-11H;7,12H,1-6H3;1-4,6-7H;4*3,6H,1-2H3;;;;;/q4*-1;;-1;;;;;;;;;
InChIKeyUJXVSGAHLGZERL-UHFFFAOYSA-N
XLogP24.57
TPSA284.07 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002614.51
LogP ≤ 524.57
H-Bond Donors ≤ 56
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'}

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Related Compounds

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
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-methyl-2-(2-methylbenzene-6-id-1-yl)quinoline
CID 59348537
4-hydroxypent-3-en-2-one;iridium;2-(2H-naphthalen-2-id-1-yl)quinoline
CID 169431906
bis(4-hydroxypent-3-en-2-one);bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tetrakis(iridium);6-methyl-2-(2-methylbenzene-6-id-1-yl)quinoline;6-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;6-methyl-2-(2,3,4-trimethylbenzene-6-id-1-yl)quinoline;6-methyl-2-(3,4,5-trimethylbenzene-6-id-1-yl)quinoline
CID 161214040
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
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
3-chloro-6-phenylpyridazine;bis(1-(4-fluorobenzene-6-id-1-yl)indazole);bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);1-methyl-2-phenylimidazole
CID 160938696
2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);tris(2-(2-methylbenzene-6-id-1-yl)pyridine);bis(4-methyl-5-phenyl-2-phenylpyridine);4-methyl-2-phenylpyridine
CID 158805722
2-(2,4-difluorobenzene-6-id-1-yl)pyridine;[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);2-phenylpyridine;pyridine-2-carboxylic acid
CID 159306833
4-fluoro-3-phenylisoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 58281778
tris(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);7-methyl-1-(4-methylbenzene-6-id-1-yl)phthalazine;2-(1H-naphthalen-1-id-2-yl)pyrazine;2-(2H-naphthalen-2-id-1-yl)pyrimidine;2-phenylquinoxaline
CID 160567585
bis(3-chloro-6-(3-methoxybenzene-6-id-1-yl)-4-methylpyridazine);3-chloro-6-phenylpyridazine;2-(cyclopenten-1-yl)-5-fluoroquinoline;2-(cyclopenten-1-yl)quinoline;2-(2,4-dihydro-1H-acenaphthylen-4-id-5-yl)-3-methylpyridine;2-(2,5-dimethylbenzene-6-id-1-yl)-4-(4-fluorophenyl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;5-fluoro-2-phenylquinoline;nonakis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;hexadecakis(iridium);3-methyl-2-(2H-naphthalen-2-id-1-yl)pyridine;2-(4-methyl-2H-naphthalen-2-id-1-yl)pyridine-3-carbonitrile;2-(2H-naphthalen-2-id-1-yl)-3-phenylpyridine;2-(2H-naphthalen-2-id-1-yl)pyridine-3-carbonitrile;phenyl-(6-phenyl-3-pyridinyl)methanone;tris(3-phenylpyridazine);tetrakis(2-phenylpyridine)
CID 158594811

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-phenylpyridazine;2-(2-fluorobenzene-6-id-1-yl)quinoline;tetrakis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);2-(2-methylbenzene-6-id-1-yl)quinoline;2-phenylquinoline;(2-quinolin-2-ylbenzene-3-id-1-yl)methanol?
The IUPAC name of 3-chloro-6-phenylpyridazine;2-(2-fluorobenzene-6-id-1-yl)quinoline;tetrakis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);2-(2-methylbenzene-6-id-1-yl)quinoline;2-phenylquinoline;(2-quinolin-2-ylbenzene-3-id-1-yl)methanol (CID 159957648) is 3-chloro-6-phenylpyridazine;2-(2-fluorobenzene-6-id-1-yl)quinoline;tetrakis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);2-(2-methylbenzene-6-id-1-yl)quinoline;2-phenylquinoline;(2-quinolin-2-ylbenzene-3-id-1-yl)methanol.
What is the SMILES notation for 3-chloro-6-phenylpyridazine;2-(2-fluorobenzene-6-id-1-yl)quinoline;tetrakis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);2-(2-methylbenzene-6-id-1-yl)quinoline;2-phenylquinoline;(2-quinolin-2-ylbenzene-3-id-1-yl)methanol?
The canonical SMILES for 3-chloro-6-phenylpyridazine;2-(2-fluorobenzene-6-id-1-yl)quinoline;tetrakis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);2-(2-methylbenzene-6-id-1-yl)quinoline;2-phenylquinoline;(2-quinolin-2-ylbenzene-3-id-1-yl)methanol 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(C)(C)C(=O)C=C(O)C(C)(C)C.Cc1ccc[c-]c1-c1ccc2ccccc2n1.Clc1ccc(-c2[c-]cccc2)nn1.Fc1ccc[c-]c1-c1ccc2ccccc2n1.OCc1ccc[c-]c1-c1ccc2ccccc2n1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccc2ccccc2n1.
What is the InChIKey of 3-chloro-6-phenylpyridazine;2-(2-fluorobenzene-6-id-1-yl)quinoline;tetrakis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);2-(2-methylbenzene-6-id-1-yl)quinoline;2-phenylquinoline;(2-quinolin-2-ylbenzene-3-id-1-yl)methanol?
The InChIKey is UJXVSGAHLGZERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12NO.C16H12N.C15H9FN.C15H10N.C11H20O2.C10H6ClN2.4C5H8O2.5Ir/c18-11-13-6-1-3-7-14(13)16-10-9-12-5-2-4-8-15(12)17-16;1-12-6-2-4-8-14(12)16-11-10-13-7-3-5-9-15(13)17-16;16-13-7-3-2-6-12(13)15-10-9-11-5-1-4-8-14(11)17-15;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-10(2,3)8(12)7-9(13)11(4,5)6;11-10-7-6-9(12-13-10)8-4-2-1-3-5-8;4*1-4(6)3-5(2)7;;;;;/h1-6,8-10,18H,11H2;2-7,9-11H,1H3;1-5,7-10H;1-6,8-11H;7,12H,1-6H3;1-4,6-7H;4*3,6H,1-2H3;;;;;/q4*-1;;-1;;;;;;;;;.
What are the key properties of 3-chloro-6-phenylpyridazine;2-(2-fluorobenzene-6-id-1-yl)quinoline;tetrakis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);2-(2-methylbenzene-6-id-1-yl)quinoline;2-phenylquinoline;(2-quinolin-2-ylbenzene-3-id-1-yl)methanol?
3-chloro-6-phenylpyridazine;2-(2-fluorobenzene-6-id-1-yl)quinoline;tetrakis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);2-(2-methylbenzene-6-id-1-yl)quinoline;2-phenylquinoline;(2-quinolin-2-ylbenzene-3-id-1-yl)methanol has a molecular weight of 2614.51 g/mol, XLogP of 24.57, 11 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-phenylpyridazine;2-(2-fluorobenzene-6-id-1-yl)quinoline;tetrakis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);2-(2-methylbenzene-6-id-1-yl)quinoline;2-phenylquinoline;(2-quinolin-2-ylbenzene-3-id-1-yl)methanol is sourced from PubChem (CID 159957648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).