bis(iridium);isoquinoline-3-carboxylic acid;2-(3-methoxybenzene-6-id-1-yl)pyridine;2-phenylpyridine;quinoline-8-carboxylic acid

C43H32Ir2N4O5-2 — CID 161173840

IUPACbis(iridium);isoquinoline-3-carboxylic acid;2-(3-methoxybenzene-6-id-1-yl)pyridine;2-phenylpyridine;quinoline-8-carboxylic acid
SMILESCOc1cc[c-]c(-c2ccccn2)c1.O=C(O)c1cc2ccccc2cn1.O=C(O)c1cccc2cccnc12.[Ir].[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C12H10NO.C11H8N.2C10H7NO2.2Ir/c1-14-11-6-4-5-10(9-11)12-7-2-3-8-13-12;1-2-6-10(7-3-1)11-8-4-5-9-12-11;12-10(13)8-5-1-3-7-4-2-6-11-9(7)8;12-10(13)9-5-7-3-1-2-4-8(7)6-11-9;;/h2-4,6-9H,1H3;1-6,8-9H;2*1-6H,(H,12,13);;/q2*-1;;;;
InChIKeyNGZULCFQNBAYPR-UHFFFAOYSA-N
MW1069.19 g/mol
LogP8.97
Rot. Bonds5

About bis(iridium);isoquinoline-3-carboxylic acid;2-(3-methoxybenzene-6-id-1-yl)pyridine;2-phenylpyridine;quinoline-8-carboxylic acid

bis(iridium);isoquinoline-3-carboxylic acid;2-(3-methoxybenzene-6-id-1-yl)pyridine;2-phenylpyridine;quinoline-8-carboxylic acid (PubChem CID 161173840) has the molecular formula C43H32Ir2N4O5-2 and a molecular weight of 1069.19 g/mol. Its IUPAC name is bis(iridium);isoquinoline-3-carboxylic acid;2-(3-methoxybenzene-6-id-1-yl)pyridine;2-phenylpyridine;quinoline-8-carboxylic acid.

Molecular Properties

Compound Namebis(iridium);isoquinoline-3-carboxylic acid;2-(3-methoxybenzene-6-id-1-yl)pyridine;2-phenylpyridine;quinoline-8-carboxylic acid
PubChem CID161173840
Molecular FormulaC43H32Ir2N4O5-2
Molecular Weight1069.19 g/mol
Exact Mass1070.16
IUPAC Namebis(iridium);isoquinoline-3-carboxylic acid;2-(3-methoxybenzene-6-id-1-yl)pyridine;2-phenylpyridine;quinoline-8-carboxylic acid
SMILESCOc1cc[c-]c(-c2ccccn2)c1.O=C(O)c1cc2ccccc2cn1.O=C(O)c1cccc2cccnc12.[Ir].[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C12H10NO.C11H8N.2C10H7NO2.2Ir/c1-14-11-6-4-5-10(9-11)12-7-2-3-8-13-12;1-2-6-10(7-3-1)11-8-4-5-9-12-11;12-10(13)8-5-1-3-7-4-2-6-11-9(7)8;12-10(13)9-5-7-3-1-2-4-8(7)6-11-9;;/h2-4,6-9H,1H3;1-6,8-9H;2*1-6H,(H,12,13);;/q2*-1;;;;
InChIKeyNGZULCFQNBAYPR-UHFFFAOYSA-N
XLogP8.97
TPSA135.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001069.19
LogP ≤ 58.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze bis(iridium);isoquinoline-3-carboxylic acid;2-(3-methoxybenzene-6-id-1-yl)pyridine;2-phenylpyridine;quinoline-8-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

iridium;2-(3-methoxybenzene-6-id-1-yl)pyridine
CID 59865387
iridium;2-phenylpyridine;pyridine-2-carboxylic acid
CID 23568206
iridium;3-(3-methylbenzene-6-id-1-yl)isoquinoline;2-phenylpyridine
CID 155620539
bis(10H-benzo[h]quinolin-10-ide);bis(pentane-2,4-diol);bis(2-phenylpyridine);platinum;bis(pyridine-2-carboxylic acid)
CID 159338664
acetic acid;bis(iridium);bis(2-phenylpyridine)
CID 58163263
CID 59865384
CID 59865384
palladium;quinoline-8-carboxylic acid
CID 174945118
iridium;tris(2-phenylpyridine)
CID 23386734
iridium;isoquinoline-3-carboxylic acid;3-(3-phenylbenzene-6-id-1-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene
CID 59622209
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
isoquinoline-3-carboxylic acid;rhenium
CID 59015469
bis(3-chloro-6-(3-methoxybenzene-6-id-1-yl)-4-methylpyridazine);3-chloro-6-phenylpyridazine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;hexakis(iridium);tris(3-phenylpyridazine);tetrakis(2-phenylpyridine)
CID 157277012

Frequently Asked Questions

What is the IUPAC name of bis(iridium);isoquinoline-3-carboxylic acid;2-(3-methoxybenzene-6-id-1-yl)pyridine;2-phenylpyridine;quinoline-8-carboxylic acid?
The IUPAC name of bis(iridium);isoquinoline-3-carboxylic acid;2-(3-methoxybenzene-6-id-1-yl)pyridine;2-phenylpyridine;quinoline-8-carboxylic acid (CID 161173840) is bis(iridium);isoquinoline-3-carboxylic acid;2-(3-methoxybenzene-6-id-1-yl)pyridine;2-phenylpyridine;quinoline-8-carboxylic acid.
What is the SMILES notation for bis(iridium);isoquinoline-3-carboxylic acid;2-(3-methoxybenzene-6-id-1-yl)pyridine;2-phenylpyridine;quinoline-8-carboxylic acid?
The canonical SMILES for bis(iridium);isoquinoline-3-carboxylic acid;2-(3-methoxybenzene-6-id-1-yl)pyridine;2-phenylpyridine;quinoline-8-carboxylic acid is COc1cc[c-]c(-c2ccccn2)c1.O=C(O)c1cc2ccccc2cn1.O=C(O)c1cccc2cccnc12.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of bis(iridium);isoquinoline-3-carboxylic acid;2-(3-methoxybenzene-6-id-1-yl)pyridine;2-phenylpyridine;quinoline-8-carboxylic acid?
The InChIKey is NGZULCFQNBAYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10NO.C11H8N.2C10H7NO2.2Ir/c1-14-11-6-4-5-10(9-11)12-7-2-3-8-13-12;1-2-6-10(7-3-1)11-8-4-5-9-12-11;12-10(13)8-5-1-3-7-4-2-6-11-9(7)8;12-10(13)9-5-7-3-1-2-4-8(7)6-11-9;;/h2-4,6-9H,1H3;1-6,8-9H;2*1-6H,(H,12,13);;/q2*-1;;;;.
What are the key properties of bis(iridium);isoquinoline-3-carboxylic acid;2-(3-methoxybenzene-6-id-1-yl)pyridine;2-phenylpyridine;quinoline-8-carboxylic acid?
bis(iridium);isoquinoline-3-carboxylic acid;2-(3-methoxybenzene-6-id-1-yl)pyridine;2-phenylpyridine;quinoline-8-carboxylic acid has a molecular weight of 1069.19 g/mol, XLogP of 8.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(iridium);isoquinoline-3-carboxylic acid;2-(3-methoxybenzene-6-id-1-yl)pyridine;2-phenylpyridine;quinoline-8-carboxylic acid is sourced from PubChem (CID 161173840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).