tetrakis(iridium);bis(methyl 2-phenylpyridine-4-carboxylate);hexakis(2-phenylpyridine);tetracyanide

C96H68Ir4N12O4-12 — CID 58274039

IUPACtetrakis(iridium);bis(methyl 2-phenylpyridine-4-carboxylate);hexakis(2-phenylpyridine);tetracyanide
SMILESCOC(=O)c1ccnc(-c2[c-]cccc2)c1.COC(=O)c1ccnc(-c2[c-]cccc2)c1.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/2C13H10NO2.6C11H8N.4CN.4Ir/c2*1-16-13(15)11-7-8-14-12(9-11)10-5-3-2-4-6-10;6*1-2-6-10(7-3-1)11-8-4-5-9-12-11;4*1-2;;;;/h2*2-5,7-9H,1H3;6*1-6,8-9H;;;;;;;;/q12*-1;;;;
InChIKeyIPJWQBDUDFYGOK-UHFFFAOYSA-N
MW2222.55 g/mol
LogP20.34
Rot. Bonds10

About tetrakis(iridium);bis(methyl 2-phenylpyridine-4-carboxylate);hexakis(2-phenylpyridine);tetracyanide

tetrakis(iridium);bis(methyl 2-phenylpyridine-4-carboxylate);hexakis(2-phenylpyridine);tetracyanide (PubChem CID 58274039) has the molecular formula C96H68Ir4N12O4-12 and a molecular weight of 2222.55 g/mol. Its IUPAC name is tetrakis(iridium);bis(methyl 2-phenylpyridine-4-carboxylate);hexakis(2-phenylpyridine);tetracyanide.

Molecular Properties

Compound Nametetrakis(iridium);bis(methyl 2-phenylpyridine-4-carboxylate);hexakis(2-phenylpyridine);tetracyanide
PubChem CID58274039
Molecular FormulaC96H68Ir4N12O4-12
Molecular Weight2222.55 g/mol
Exact Mass2224.41
IUPAC Nametetrakis(iridium);bis(methyl 2-phenylpyridine-4-carboxylate);hexakis(2-phenylpyridine);tetracyanide
SMILESCOC(=O)c1ccnc(-c2[c-]cccc2)c1.COC(=O)c1ccnc(-c2[c-]cccc2)c1.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/2C13H10NO2.6C11H8N.4CN.4Ir/c2*1-16-13(15)11-7-8-14-12(9-11)10-5-3-2-4-6-10;6*1-2-6-10(7-3-1)11-8-4-5-9-12-11;4*1-2;;;;/h2*2-5,7-9H,1H3;6*1-6,8-9H;;;;;;;;/q12*-1;;;;
InChIKeyIPJWQBDUDFYGOK-UHFFFAOYSA-N
XLogP20.34
TPSA250.88 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002222.55
LogP ≤ 520.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

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CID 59773311
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CID 175874187
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CID 24829012

Frequently Asked Questions

What is the IUPAC name of tetrakis(iridium);bis(methyl 2-phenylpyridine-4-carboxylate);hexakis(2-phenylpyridine);tetracyanide?
The IUPAC name of tetrakis(iridium);bis(methyl 2-phenylpyridine-4-carboxylate);hexakis(2-phenylpyridine);tetracyanide (CID 58274039) is tetrakis(iridium);bis(methyl 2-phenylpyridine-4-carboxylate);hexakis(2-phenylpyridine);tetracyanide.
What is the SMILES notation for tetrakis(iridium);bis(methyl 2-phenylpyridine-4-carboxylate);hexakis(2-phenylpyridine);tetracyanide?
The canonical SMILES for tetrakis(iridium);bis(methyl 2-phenylpyridine-4-carboxylate);hexakis(2-phenylpyridine);tetracyanide is COC(=O)c1ccnc(-c2[c-]cccc2)c1.COC(=O)c1ccnc(-c2[c-]cccc2)c1.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of tetrakis(iridium);bis(methyl 2-phenylpyridine-4-carboxylate);hexakis(2-phenylpyridine);tetracyanide?
The InChIKey is IPJWQBDUDFYGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H10NO2.6C11H8N.4CN.4Ir/c2*1-16-13(15)11-7-8-14-12(9-11)10-5-3-2-4-6-10;6*1-2-6-10(7-3-1)11-8-4-5-9-12-11;4*1-2;;;;/h2*2-5,7-9H,1H3;6*1-6,8-9H;;;;;;;;/q12*-1;;;;.
What are the key properties of tetrakis(iridium);bis(methyl 2-phenylpyridine-4-carboxylate);hexakis(2-phenylpyridine);tetracyanide?
tetrakis(iridium);bis(methyl 2-phenylpyridine-4-carboxylate);hexakis(2-phenylpyridine);tetracyanide has a molecular weight of 2222.55 g/mol, XLogP of 20.34, 10 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(iridium);bis(methyl 2-phenylpyridine-4-carboxylate);hexakis(2-phenylpyridine);tetracyanide is sourced from PubChem (CID 58274039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).