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

C100H72Ir4N12O8-12 — CID 58274067

IUPACtetrakis(iridium);tetrakis(methyl 2-phenylpyridine-4-carboxylate);tetrakis(2-phenylpyridine);tetracyanide
SMILESCOC(=O)c1ccnc(-c2[c-]cccc2)c1.COC(=O)c1ccnc(-c2[c-]cccc2)c1.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
InChIInChI=1S/4C13H10NO2.4C11H8N.4CN.4Ir/c4*1-16-13(15)11-7-8-14-12(9-11)10-5-3-2-4-6-10;4*1-2-6-10(7-3-1)11-8-4-5-9-12-11;4*1-2;;;;/h4*2-5,7-9H,1H3;4*1-6,8-9H;;;;;;;;/q12*-1;;;;
InChIKeyPZMJCCFSWNSCQO-UHFFFAOYSA-N
MW2338.62 g/mol
LogP19.91
Rot. Bonds12

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

tetrakis(iridium);tetrakis(methyl 2-phenylpyridine-4-carboxylate);tetrakis(2-phenylpyridine);tetracyanide (PubChem CID 58274067) has the molecular formula C100H72Ir4N12O8-12 and a molecular weight of 2338.62 g/mol. Its IUPAC name is tetrakis(iridium);tetrakis(methyl 2-phenylpyridine-4-carboxylate);tetrakis(2-phenylpyridine);tetracyanide.

Molecular Properties

Compound Nametetrakis(iridium);tetrakis(methyl 2-phenylpyridine-4-carboxylate);tetrakis(2-phenylpyridine);tetracyanide
PubChem CID58274067
Molecular FormulaC100H72Ir4N12O8-12
Molecular Weight2338.62 g/mol
Exact Mass2340.42
IUPAC Nametetrakis(iridium);tetrakis(methyl 2-phenylpyridine-4-carboxylate);tetrakis(2-phenylpyridine);tetracyanide
SMILESCOC(=O)c1ccnc(-c2[c-]cccc2)c1.COC(=O)c1ccnc(-c2[c-]cccc2)c1.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
InChIInChI=1S/4C13H10NO2.4C11H8N.4CN.4Ir/c4*1-16-13(15)11-7-8-14-12(9-11)10-5-3-2-4-6-10;4*1-2-6-10(7-3-1)11-8-4-5-9-12-11;4*1-2;;;;/h4*2-5,7-9H,1H3;4*1-6,8-9H;;;;;;;;/q12*-1;;;;
InChIKeyPZMJCCFSWNSCQO-UHFFFAOYSA-N
XLogP19.91
TPSA303.48 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002338.62
LogP ≤ 519.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetrakis(iridium);tetrakis(methyl 2-phenylpyridine-4-carboxylate);tetrakis(2-phenylpyridine);tetracyanide?
The IUPAC name of tetrakis(iridium);tetrakis(methyl 2-phenylpyridine-4-carboxylate);tetrakis(2-phenylpyridine);tetracyanide (CID 58274067) is tetrakis(iridium);tetrakis(methyl 2-phenylpyridine-4-carboxylate);tetrakis(2-phenylpyridine);tetracyanide.
What is the SMILES notation for tetrakis(iridium);tetrakis(methyl 2-phenylpyridine-4-carboxylate);tetrakis(2-phenylpyridine);tetracyanide?
The canonical SMILES for tetrakis(iridium);tetrakis(methyl 2-phenylpyridine-4-carboxylate);tetrakis(2-phenylpyridine);tetracyanide is COC(=O)c1ccnc(-c2[c-]cccc2)c1.COC(=O)c1ccnc(-c2[c-]cccc2)c1.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.
What is the InChIKey of tetrakis(iridium);tetrakis(methyl 2-phenylpyridine-4-carboxylate);tetrakis(2-phenylpyridine);tetracyanide?
The InChIKey is PZMJCCFSWNSCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/4C13H10NO2.4C11H8N.4CN.4Ir/c4*1-16-13(15)11-7-8-14-12(9-11)10-5-3-2-4-6-10;4*1-2-6-10(7-3-1)11-8-4-5-9-12-11;4*1-2;;;;/h4*2-5,7-9H,1H3;4*1-6,8-9H;;;;;;;;/q12*-1;;;;.
What are the key properties of tetrakis(iridium);tetrakis(methyl 2-phenylpyridine-4-carboxylate);tetrakis(2-phenylpyridine);tetracyanide?
tetrakis(iridium);tetrakis(methyl 2-phenylpyridine-4-carboxylate);tetrakis(2-phenylpyridine);tetracyanide has a molecular weight of 2338.62 g/mol, XLogP of 19.91, 12 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(iridium);tetrakis(methyl 2-phenylpyridine-4-carboxylate);tetrakis(2-phenylpyridine);tetracyanide is sourced from PubChem (CID 58274067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).