2-(4-fluorobenzene-6-id-1-yl)benzo[f]isoquinoline;2-(4-fluorophenyl)benzo[f]isoquinolin-3-ium;1-(1-hydroxyethylideneamino)ethylideneoxidanium;4-hydroxypent-3-en-2-ylideneoxidanium;tetrakis(iridium);tris(2-phenylbenzo[f]isoquinoline);tris(2-phenylbenzo[f]isoquinolin-3-ium);2-phenylpyridine;pyridine-2-carboxylic acid

C178H132F2Ir4N11O6+ — CID 159629833

IUPAC2-(4-fluorobenzene-6-id-1-yl)benzo[f]isoquinoline;2-(4-fluorophenyl)benzo[f]isoquinolin-3-ium;1-(1-hydroxyethylideneamino)ethylideneoxidanium;4-hydroxypent-3-en-2-ylideneoxidanium;tetrakis(iridium);tris(2-phenylbenzo[f]isoquinoline);tris(2-phenylbenzo[f]isoquinolin-3-ium);2-phenylpyridine;pyridine-2-carboxylic acid
SMILESFc1c[c-]c(-c2cc3c(ccc4ccccc43)cn2)cc1.Fc1ccc(-c2cc3c(ccc4ccccc43)c[nH+]2)cc1.O=C(O)c1ccccn1.[H]/[O+]=C(C)/N=C(/C)O.[H]/[O+]=C(\C)C=C(C)O.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc2c(ccc3ccccc32)cn1.[c-]1ccccc1-c1cc2c(ccc3ccccc32)cn1.[c-]1ccccc1-c1cc2c(ccc3ccccc32)cn1.[c-]1ccccc1-c1ccccn1.c1ccc(-c2cc3c(ccc4ccccc43)c[nH+]2)cc1.c1ccc(-c2cc3c(ccc4ccccc43)c[nH+]2)cc1.c1ccc(-c2cc3c(ccc4ccccc43)c[nH+]2)cc1
InChIInChI=1S/C19H12FN.C19H11FN.3C19H13N.3C19H12N.C11H8N.C6H5NO2.C5H8O2.C4H7NO2.4Ir/c2*20-16-9-7-14(8-10-16)19-11-18-15(12-21-19)6-5-13-3-1-2-4-17(13)18;6*1-2-7-15(8-3-1)19-12-18-16(13-20-19)11-10-14-6-4-5-9-17(14)18;1-2-6-10(7-3-1)11-8-4-5-9-12-11;8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;1-3(6)5-4(2)7;;;;/h1-12H;1-7,9-12H;3*1-13H;3*1-7,9-13H;1-6,8-9H;1-4H,(H,8,9);3,6H,1-2H3;1-2H3,(H,5,6,7);;;;/q;-1;;;;4*-1;;;;;;;/p+6
InChIKeyHCIWOJREUGUSSU-UHFFFAOYSA-T
MW3327.95 g/mol
LogP42.41
Rot. Bonds11

About 2-(4-fluorobenzene-6-id-1-yl)benzo[f]isoquinoline;2-(4-fluorophenyl)benzo[f]isoquinolin-3-ium;1-(1-hydroxyethylideneamino)ethylideneoxidanium;4-hydroxypent-3-en-2-ylideneoxidanium;tetrakis(iridium);tris(2-phenylbenzo[f]isoquinoline);tris(2-phenylbenzo[f]isoquinolin-3-ium);2-phenylpyridine;pyridine-2-carboxylic acid

2-(4-fluorobenzene-6-id-1-yl)benzo[f]isoquinoline;2-(4-fluorophenyl)benzo[f]isoquinolin-3-ium;1-(1-hydroxyethylideneamino)ethylideneoxidanium;4-hydroxypent-3-en-2-ylideneoxidanium;tetrakis(iridium);tris(2-phenylbenzo[f]isoquinoline);tris(2-phenylbenzo[f]isoquinolin-3-ium);2-phenylpyridine;pyridine-2-carboxylic acid (PubChem CID 159629833) has the molecular formula C178H132F2Ir4N11O6+ and a molecular weight of 3327.95 g/mol. Its IUPAC name is 2-(4-fluorobenzene-6-id-1-yl)benzo[f]isoquinoline;2-(4-fluorophenyl)benzo[f]isoquinolin-3-ium;1-(1-hydroxyethylideneamino)ethylideneoxidanium;4-hydroxypent-3-en-2-ylideneoxidanium;tetrakis(iridium);tris(2-phenylbenzo[f]isoquinoline);tris(2-phenylbenzo[f]isoquinolin-3-ium);2-phenylpyridine;pyridine-2-carboxylic acid.

Molecular Properties

Compound Name2-(4-fluorobenzene-6-id-1-yl)benzo[f]isoquinoline;2-(4-fluorophenyl)benzo[f]isoquinolin-3-ium;1-(1-hydroxyethylideneamino)ethylideneoxidanium;4-hydroxypent-3-en-2-ylideneoxidanium;tetrakis(iridium);tris(2-phenylbenzo[f]isoquinoline);tris(2-phenylbenzo[f]isoquinolin-3-ium);2-phenylpyridine;pyridine-2-carboxylic acid
PubChem CID159629833
Molecular FormulaC178H132F2Ir4N11O6+
Molecular Weight3327.95 g/mol
Exact Mass3328.88
IUPAC Name2-(4-fluorobenzene-6-id-1-yl)benzo[f]isoquinoline;2-(4-fluorophenyl)benzo[f]isoquinolin-3-ium;1-(1-hydroxyethylideneamino)ethylideneoxidanium;4-hydroxypent-3-en-2-ylideneoxidanium;tetrakis(iridium);tris(2-phenylbenzo[f]isoquinoline);tris(2-phenylbenzo[f]isoquinolin-3-ium);2-phenylpyridine;pyridine-2-carboxylic acid
SMILESFc1c[c-]c(-c2cc3c(ccc4ccccc43)cn2)cc1.Fc1ccc(-c2cc3c(ccc4ccccc43)c[nH+]2)cc1.O=C(O)c1ccccn1.[H]/[O+]=C(C)/N=C(/C)O.[H]/[O+]=C(\C)C=C(C)O.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc2c(ccc3ccccc32)cn1.[c-]1ccccc1-c1cc2c(ccc3ccccc32)cn1.[c-]1ccccc1-c1cc2c(ccc3ccccc32)cn1.[c-]1ccccc1-c1ccccn1.c1ccc(-c2cc3c(ccc4ccccc43)c[nH+]2)cc1.c1ccc(-c2cc3c(ccc4ccccc43)c[nH+]2)cc1.c1ccc(-c2cc3c(ccc4ccccc43)c[nH+]2)cc1
InChIInChI=1S/C19H12FN.C19H11FN.3C19H13N.3C19H12N.C11H8N.C6H5NO2.C5H8O2.C4H7NO2.4Ir/c2*20-16-9-7-14(8-10-16)19-11-18-15(12-21-19)6-5-13-3-1-2-4-17(13)18;6*1-2-7-15(8-3-1)19-12-18-16(13-20-19)11-10-14-6-4-5-9-17(14)18;1-2-6-10(7-3-1)11-8-4-5-9-12-11;8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;1-3(6)5-4(2)7;;;;/h1-12H;1-7,9-12H;3*1-13H;3*1-7,9-13H;1-6,8-9H;1-4H,(H,8,9);3,6H,1-2H3;1-2H3,(H,5,6,7);;;;/q;-1;;;;4*-1;;;;;;;/p+6
InChIKeyHCIWOJREUGUSSU-UHFFFAOYSA-T
XLogP42.41
TPSA266.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms201
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003327.95
LogP ≤ 542.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-(4-fluorobenzene-6-id-1-yl)benzo[f]isoquinoline;2-(4-fluorophenyl)benzo[f]isoquinolin-3-ium;1-(1-hydroxyethylideneamino)ethylideneoxidanium;4-hydroxypent-3-en-2-ylideneoxidanium;tetrakis(iridium);tris(2-phenylbenzo[f]isoquinoline);tris(2-phenylbenzo[f]isoquinolin-3-ium);2-phenylpyridine;pyridine-2-carboxylic acid with MolForge

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Related Compounds

[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2-phenylpyridine
CID 58695341
iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenylbenzo[f]isoquinoline
CID 59470354
5-(4-fluorophenyl)-4-methyl-2-phenylpyridine;tris(iridium);4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;3-phenylisoquinoline;2-phenylpyridine;pyridine-2-carboxylic acid
CID 161412074
4-(4-fluorobenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-fluorophenyl)benzo[f]isoquinolin-3-ium;tetrakis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;7-methyl-4-phenylbenzo[f]isoquinoline;4-(3-methylphenyl)benzo[f]isoquinolin-3-ium;4-(4-methylphenyl)benzo[f]isoquinolin-3-ium;4-phenylbenzo[f]isoquinolin-3-ium
CID 160896633
2-(4-fluorobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium;2-phenylpyridine
CID 168821649
iridium;2-phenylpyridine;pyridine-2-carboxylic acid
CID 23568206
4-hydroxypent-3-en-2-ylideneoxidanium;bis(iridium);methane;bis(4-phenylbenzo[f]isoquinoline)
CID 158621639
2-(2,4-difluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;2-(4-methylbenzene-6-id-1-yl)pyridine;4-methyl-2-phenylquinoline;pentane-2,4-dione;2-(4-phenylbenzene-6-id-1-yl)pyridine;tris(2-phenylpyridine);pyridine-2-carboxylic acid
CID 159424922
2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;3,5-diphenyl-2-phenylpyrazine;tris(4-hydroxypent-3-en-2-one);heptakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;2-(4-methylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;2-phenylpyridine;bis(pyridine-2-carboxylic acid)
CID 158305909
10H-benzo[h]quinolin-10-ide;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;tris(4-hydroxypent-3-en-2-one);tris(2-phenylpyridine);bis(pyridine-2-carboxylic acid);hexakis(rhodium);2-(3H-thiophen-3-id-2-yl)pyridine
CID 159564125
2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium;2-phenylpyridine
CID 162483808
4,5-dimethyl-2-phenylpyridine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);2-phenylquinoline;2-phenyl-4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)pyridine;2-phenyl-5-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)pyridine
CID 157152202

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)benzo[f]isoquinoline;2-(4-fluorophenyl)benzo[f]isoquinolin-3-ium;1-(1-hydroxyethylideneamino)ethylideneoxidanium;4-hydroxypent-3-en-2-ylideneoxidanium;tetrakis(iridium);tris(2-phenylbenzo[f]isoquinoline);tris(2-phenylbenzo[f]isoquinolin-3-ium);2-phenylpyridine;pyridine-2-carboxylic acid?
The IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)benzo[f]isoquinoline;2-(4-fluorophenyl)benzo[f]isoquinolin-3-ium;1-(1-hydroxyethylideneamino)ethylideneoxidanium;4-hydroxypent-3-en-2-ylideneoxidanium;tetrakis(iridium);tris(2-phenylbenzo[f]isoquinoline);tris(2-phenylbenzo[f]isoquinolin-3-ium);2-phenylpyridine;pyridine-2-carboxylic acid (CID 159629833) is 2-(4-fluorobenzene-6-id-1-yl)benzo[f]isoquinoline;2-(4-fluorophenyl)benzo[f]isoquinolin-3-ium;1-(1-hydroxyethylideneamino)ethylideneoxidanium;4-hydroxypent-3-en-2-ylideneoxidanium;tetrakis(iridium);tris(2-phenylbenzo[f]isoquinoline);tris(2-phenylbenzo[f]isoquinolin-3-ium);2-phenylpyridine;pyridine-2-carboxylic acid.
What is the SMILES notation for 2-(4-fluorobenzene-6-id-1-yl)benzo[f]isoquinoline;2-(4-fluorophenyl)benzo[f]isoquinolin-3-ium;1-(1-hydroxyethylideneamino)ethylideneoxidanium;4-hydroxypent-3-en-2-ylideneoxidanium;tetrakis(iridium);tris(2-phenylbenzo[f]isoquinoline);tris(2-phenylbenzo[f]isoquinolin-3-ium);2-phenylpyridine;pyridine-2-carboxylic acid?
The canonical SMILES for 2-(4-fluorobenzene-6-id-1-yl)benzo[f]isoquinoline;2-(4-fluorophenyl)benzo[f]isoquinolin-3-ium;1-(1-hydroxyethylideneamino)ethylideneoxidanium;4-hydroxypent-3-en-2-ylideneoxidanium;tetrakis(iridium);tris(2-phenylbenzo[f]isoquinoline);tris(2-phenylbenzo[f]isoquinolin-3-ium);2-phenylpyridine;pyridine-2-carboxylic acid is Fc1c[c-]c(-c2cc3c(ccc4ccccc43)cn2)cc1.Fc1ccc(-c2cc3c(ccc4ccccc43)c[nH+]2)cc1.O=C(O)c1ccccn1.[H]/[O+]=C(C)/N=C(/C)O.[H]/[O+]=C(\C)C=C(C)O.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc2c(ccc3ccccc32)cn1.[c-]1ccccc1-c1cc2c(ccc3ccccc32)cn1.[c-]1ccccc1-c1cc2c(ccc3ccccc32)cn1.[c-]1ccccc1-c1ccccn1.c1ccc(-c2cc3c(ccc4ccccc43)c[nH+]2)cc1.c1ccc(-c2cc3c(ccc4ccccc43)c[nH+]2)cc1.c1ccc(-c2cc3c(ccc4ccccc43)c[nH+]2)cc1.
What is the InChIKey of 2-(4-fluorobenzene-6-id-1-yl)benzo[f]isoquinoline;2-(4-fluorophenyl)benzo[f]isoquinolin-3-ium;1-(1-hydroxyethylideneamino)ethylideneoxidanium;4-hydroxypent-3-en-2-ylideneoxidanium;tetrakis(iridium);tris(2-phenylbenzo[f]isoquinoline);tris(2-phenylbenzo[f]isoquinolin-3-ium);2-phenylpyridine;pyridine-2-carboxylic acid?
The InChIKey is HCIWOJREUGUSSU-UHFFFAOYSA-T. The full InChI is InChI=1S/C19H12FN.C19H11FN.3C19H13N.3C19H12N.C11H8N.C6H5NO2.C5H8O2.C4H7NO2.4Ir/c2*20-16-9-7-14(8-10-16)19-11-18-15(12-21-19)6-5-13-3-1-2-4-17(13)18;6*1-2-7-15(8-3-1)19-12-18-16(13-20-19)11-10-14-6-4-5-9-17(14)18;1-2-6-10(7-3-1)11-8-4-5-9-12-11;8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;1-3(6)5-4(2)7;;;;/h1-12H;1-7,9-12H;3*1-13H;3*1-7,9-13H;1-6,8-9H;1-4H,(H,8,9);3,6H,1-2H3;1-2H3,(H,5,6,7);;;;/q;-1;;;;4*-1;;;;;;;/p+6.
What are the key properties of 2-(4-fluorobenzene-6-id-1-yl)benzo[f]isoquinoline;2-(4-fluorophenyl)benzo[f]isoquinolin-3-ium;1-(1-hydroxyethylideneamino)ethylideneoxidanium;4-hydroxypent-3-en-2-ylideneoxidanium;tetrakis(iridium);tris(2-phenylbenzo[f]isoquinoline);tris(2-phenylbenzo[f]isoquinolin-3-ium);2-phenylpyridine;pyridine-2-carboxylic acid?
2-(4-fluorobenzene-6-id-1-yl)benzo[f]isoquinoline;2-(4-fluorophenyl)benzo[f]isoquinolin-3-ium;1-(1-hydroxyethylideneamino)ethylideneoxidanium;4-hydroxypent-3-en-2-ylideneoxidanium;tetrakis(iridium);tris(2-phenylbenzo[f]isoquinoline);tris(2-phenylbenzo[f]isoquinolin-3-ium);2-phenylpyridine;pyridine-2-carboxylic acid has a molecular weight of 3327.95 g/mol, XLogP of 42.41, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorobenzene-6-id-1-yl)benzo[f]isoquinoline;2-(4-fluorophenyl)benzo[f]isoquinolin-3-ium;1-(1-hydroxyethylideneamino)ethylideneoxidanium;4-hydroxypent-3-en-2-ylideneoxidanium;tetrakis(iridium);tris(2-phenylbenzo[f]isoquinoline);tris(2-phenylbenzo[f]isoquinolin-3-ium);2-phenylpyridine;pyridine-2-carboxylic acid is sourced from PubChem (CID 159629833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).