2-acetyl-3-hydroxycyclohex-2-en-1-one;7,7-difluoro-1,11-dihydrobenzo[a]phenalene-1,11-diide;tris(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;6-phenylphenanthridine;2-phenyl-3-phenylpyrazine;2-phenyl-3-phenylquinoxaline

C127H100F2Ir6N7O9-7 — CID 157404518

IUPAC2-acetyl-3-hydroxycyclohex-2-en-1-one;7,7-difluoro-1,11-dihydrobenzo[a]phenalene-1,11-diide;tris(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;6-phenylphenanthridine;2-phenyl-3-phenylpyrazine;2-phenyl-3-phenylquinoxaline
SMILESCC(=O)C1=C(O)CCCC1=O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.FC1(F)c2ccc[c-]c2-c2[c-]ccc3cccc1c23.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2c2ccccc12.[c-]1ccccc1-c1nc2ccccc2nc1-c1ccccc1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccnc1-c1ccccc1
InChIInChI=1S/C20H13N2.C19H12N.C17H8F2.C17H12N.C16H11N2.C15H10N.C8H10O3.3C5H8O2.6Ir/c1-3-9-15(10-4-1)19-20(16-11-5-2-6-12-16)22-18-14-8-7-13-17(18)21-19;1-2-8-14(9-3-1)19-17-12-5-4-10-15(17)16-11-6-7-13-18(16)20-19;18-17(19)14-9-2-1-7-12(14)13-8-3-5-11-6-4-10-15(17)16(11)13;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;1-3-7-13(8-4-1)15-16(18-12-11-17-15)14-9-5-2-6-10-14;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-5(9)8-6(10)3-2-4-7(8)11;3*1-4(6)3-5(2)7;;;;;;/h1-11,13-14H;1-8,10-13H;1-6,9-10H;1-9,11-13H;1-9,11-12H;1-7,9-11H;10H,2-4H2,1H3;3*3,6H,1-2H3;;;;;;/q2*-1;-2;3*-1;;;;;;;;;;
InChIKeyDIOOHDXXUBPABY-UHFFFAOYSA-N
MW3059.53 g/mol
LogP29.95
Rot. Bonds12

About 2-acetyl-3-hydroxycyclohex-2-en-1-one;7,7-difluoro-1,11-dihydrobenzo[a]phenalene-1,11-diide;tris(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;6-phenylphenanthridine;2-phenyl-3-phenylpyrazine;2-phenyl-3-phenylquinoxaline

2-acetyl-3-hydroxycyclohex-2-en-1-one;7,7-difluoro-1,11-dihydrobenzo[a]phenalene-1,11-diide;tris(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;6-phenylphenanthridine;2-phenyl-3-phenylpyrazine;2-phenyl-3-phenylquinoxaline (PubChem CID 157404518) has the molecular formula C127H100F2Ir6N7O9-7 and a molecular weight of 3059.53 g/mol. Its IUPAC name is 2-acetyl-3-hydroxycyclohex-2-en-1-one;7,7-difluoro-1,11-dihydrobenzo[a]phenalene-1,11-diide;tris(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;6-phenylphenanthridine;2-phenyl-3-phenylpyrazine;2-phenyl-3-phenylquinoxaline.

Molecular Properties

Compound Name2-acetyl-3-hydroxycyclohex-2-en-1-one;7,7-difluoro-1,11-dihydrobenzo[a]phenalene-1,11-diide;tris(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;6-phenylphenanthridine;2-phenyl-3-phenylpyrazine;2-phenyl-3-phenylquinoxaline
PubChem CID157404518
Molecular FormulaC127H100F2Ir6N7O9-7
Molecular Weight3059.53 g/mol
Exact Mass3062.54
IUPAC Name2-acetyl-3-hydroxycyclohex-2-en-1-one;7,7-difluoro-1,11-dihydrobenzo[a]phenalene-1,11-diide;tris(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;6-phenylphenanthridine;2-phenyl-3-phenylpyrazine;2-phenyl-3-phenylquinoxaline
SMILESCC(=O)C1=C(O)CCCC1=O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.FC1(F)c2ccc[c-]c2-c2[c-]ccc3cccc1c23.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2c2ccccc12.[c-]1ccccc1-c1nc2ccccc2nc1-c1ccccc1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccnc1-c1ccccc1
InChIInChI=1S/C20H13N2.C19H12N.C17H8F2.C17H12N.C16H11N2.C15H10N.C8H10O3.3C5H8O2.6Ir/c1-3-9-15(10-4-1)19-20(16-11-5-2-6-12-16)22-18-14-8-7-13-17(18)21-19;1-2-8-14(9-3-1)19-17-12-5-4-10-15(17)16-11-6-7-13-18(16)20-19;18-17(19)14-9-2-1-7-12(14)13-8-3-5-11-6-4-10-15(17)16(11)13;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;1-3-7-13(8-4-1)15-16(18-12-11-17-15)14-9-5-2-6-10-14;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-5(9)8-6(10)3-2-4-7(8)11;3*1-4(6)3-5(2)7;;;;;;/h1-11,13-14H;1-8,10-13H;1-6,9-10H;1-9,11-13H;1-9,11-12H;1-7,9-11H;10H,2-4H2,1H3;3*3,6H,1-2H3;;;;;;/q2*-1;-2;3*-1;;;;;;;;;;
InChIKeyDIOOHDXXUBPABY-UHFFFAOYSA-N
XLogP29.95
TPSA256.50 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms151
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003059.53
LogP ≤ 529.95
H-Bond Donors ≤ 54
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'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-acetyl-3-hydroxycyclohex-2-en-1-one;7,7-difluoro-1,11-dihydrobenzo[a]phenalene-1,11-diide;tris(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;6-phenylphenanthridine;2-phenyl-3-phenylpyrazine;2-phenyl-3-phenylquinoxaline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(neodymium(3+));hexakis((Z)-4,4,5,5,5-pentafluoro-1-naphthalen-2-yl-1-oxopent-2-en-3-olate);bis(1,10-phenanthroline)
CID 139149220
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
3-(3,5-Dimethylbenzene-6-id-1-yl)-1-fluorobenzo[f]quinoline;3-(3,5-dimethylbenzene-6-id-1-yl)-2-fluorobenzo[f]quinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-5-fluorobenzo[h]isoquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[h]isoquinoline;3-(3,5-dimethylbenzene-6-id-1-yl)-2-(trifluoromethyl)benzo[f]quinoline;pentakis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);pentakis(iridium)
CID 157182075
Tris(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;tris([1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane);1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;tris(iridium)
CID 157214989
CID 157216134
CID 157216134
1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;dysprosium;4-hydroxypent-3-en-2-one;tetrakis(iridium);3-(3H-naphthalen-3-id-2-yl)isoquinoline;1,10-phenanthroline;1-phenylisoquinoline;3-phenylisoquinoline;1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one
CID 157243831
6-Cyclopentyl-3-deuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-2-id-1-yl]isoquinoline;6-cyclopentyl-3,4-dideuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,7-diethyl-9-fluoro-6-hydroxynon-5-en-4-one;3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;bis(iridium)
CID 157283003
2-(4-tert-butylbenzene-6-id-1-yl)pyridine;bis(2-(9,9-diethyl-3H-fluoren-3-id-2-yl)quinoline);heptakis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);3-ethyl-4-hydroxypent-3-en-2-one;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;3-hydroxy-1,3-diphenylprop-2-en-1-one;4-hydroxy-3-methylpent-3-en-2-one;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;nonakis(iridium);2-phenylpyridine
CID 157287608
CID 157342959
CID 157342959
3,7-Diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-8-fluorobenzo[f]isoquinoline;tris(4-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-9-(trifluoromethyl)benzo[f]isoquinoline);bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;tetrakis(iridium)
CID 157344133
CID 157347418
CID 157347418
2-Acetyl-3-hydroxycyclohex-2-en-1-one;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol;7,7-difluoro-1,11-dihydrobenzo[a]phenalene-1,11-diide;2-(4-fluorobenzene-6-id-1-yl)pyridine;bis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;6-phenylphenanthridine;2-phenyl-3-phenylquinoxaline;platinum
CID 157373570

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-hydroxycyclohex-2-en-1-one;7,7-difluoro-1,11-dihydrobenzo[a]phenalene-1,11-diide;tris(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;6-phenylphenanthridine;2-phenyl-3-phenylpyrazine;2-phenyl-3-phenylquinoxaline?
The IUPAC name of 2-acetyl-3-hydroxycyclohex-2-en-1-one;7,7-difluoro-1,11-dihydrobenzo[a]phenalene-1,11-diide;tris(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;6-phenylphenanthridine;2-phenyl-3-phenylpyrazine;2-phenyl-3-phenylquinoxaline (CID 157404518) is 2-acetyl-3-hydroxycyclohex-2-en-1-one;7,7-difluoro-1,11-dihydrobenzo[a]phenalene-1,11-diide;tris(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;6-phenylphenanthridine;2-phenyl-3-phenylpyrazine;2-phenyl-3-phenylquinoxaline.
What is the SMILES notation for 2-acetyl-3-hydroxycyclohex-2-en-1-one;7,7-difluoro-1,11-dihydrobenzo[a]phenalene-1,11-diide;tris(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;6-phenylphenanthridine;2-phenyl-3-phenylpyrazine;2-phenyl-3-phenylquinoxaline?
The canonical SMILES for 2-acetyl-3-hydroxycyclohex-2-en-1-one;7,7-difluoro-1,11-dihydrobenzo[a]phenalene-1,11-diide;tris(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;6-phenylphenanthridine;2-phenyl-3-phenylpyrazine;2-phenyl-3-phenylquinoxaline is CC(=O)C1=C(O)CCCC1=O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.FC1(F)c2ccc[c-]c2-c2[c-]ccc3cccc1c23.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2c2ccccc12.[c-]1ccccc1-c1nc2ccccc2nc1-c1ccccc1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccnc1-c1ccccc1.
What is the InChIKey of 2-acetyl-3-hydroxycyclohex-2-en-1-one;7,7-difluoro-1,11-dihydrobenzo[a]phenalene-1,11-diide;tris(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;6-phenylphenanthridine;2-phenyl-3-phenylpyrazine;2-phenyl-3-phenylquinoxaline?
The InChIKey is DIOOHDXXUBPABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N2.C19H12N.C17H8F2.C17H12N.C16H11N2.C15H10N.C8H10O3.3C5H8O2.6Ir/c1-3-9-15(10-4-1)19-20(16-11-5-2-6-12-16)22-18-14-8-7-13-17(18)21-19;1-2-8-14(9-3-1)19-17-12-5-4-10-15(17)16-11-6-7-13-18(16)20-19;18-17(19)14-9-2-1-7-12(14)13-8-3-5-11-6-4-10-15(17)16(11)13;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;1-3-7-13(8-4-1)15-16(18-12-11-17-15)14-9-5-2-6-10-14;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-5(9)8-6(10)3-2-4-7(8)11;3*1-4(6)3-5(2)7;;;;;;/h1-11,13-14H;1-8,10-13H;1-6,9-10H;1-9,11-13H;1-9,11-12H;1-7,9-11H;10H,2-4H2,1H3;3*3,6H,1-2H3;;;;;;/q2*-1;-2;3*-1;;;;;;;;;;.
What are the key properties of 2-acetyl-3-hydroxycyclohex-2-en-1-one;7,7-difluoro-1,11-dihydrobenzo[a]phenalene-1,11-diide;tris(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;6-phenylphenanthridine;2-phenyl-3-phenylpyrazine;2-phenyl-3-phenylquinoxaline?
2-acetyl-3-hydroxycyclohex-2-en-1-one;7,7-difluoro-1,11-dihydrobenzo[a]phenalene-1,11-diide;tris(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;6-phenylphenanthridine;2-phenyl-3-phenylpyrazine;2-phenyl-3-phenylquinoxaline has a molecular weight of 3059.53 g/mol, XLogP of 29.95, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3-hydroxycyclohex-2-en-1-one;7,7-difluoro-1,11-dihydrobenzo[a]phenalene-1,11-diide;tris(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;6-phenylphenanthridine;2-phenyl-3-phenylpyrazine;2-phenyl-3-phenylquinoxaline is sourced from PubChem (CID 157404518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).