pentakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyrimidine;2-(3H-naphthalen-3-id-2-yl)pyrazine;2-phenylpyrazine;2-phenylpyrimidine;4-phenylpyrimidine

C55H39Ir5N10-5 — CID 160775036

IUPACpentakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyrimidine;2-(3H-naphthalen-3-id-2-yl)pyrazine;2-phenylpyrazine;2-phenylpyrimidine;4-phenylpyrimidine
SMILESCc1c[c-]c(-c2ncccn2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc2ccccc2cc1-c1cnccn1.[c-]1ccccc1-c1ccncn1.[c-]1ccccc1-c1cnccn1.[c-]1ccccc1-c1ncccn1
InChIInChI=1S/C14H9N2.C11H9N2.3C10H7N2.5Ir/c1-2-4-12-9-13(6-5-11(12)3-1)14-10-15-7-8-16-14;1-9-3-5-10(6-4-9)11-12-7-2-8-13-11;1-2-5-9(6-3-1)10-11-7-4-8-12-10;1-2-4-9(5-3-1)10-8-11-6-7-12-10;1-2-4-9(5-3-1)10-6-7-11-8-12-10;;;;;/h1-5,7-10H;2-5,7-8H,1H3;1-5,7-8H;2*1-4,6-8H;;;;;/q5*-1;;;;;
InChIKeyUSAUTCDIFQMGLF-UHFFFAOYSA-N
MW1801.07 g/mol
LogP11.17
Rot. Bonds5

About pentakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyrimidine;2-(3H-naphthalen-3-id-2-yl)pyrazine;2-phenylpyrazine;2-phenylpyrimidine;4-phenylpyrimidine

pentakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyrimidine;2-(3H-naphthalen-3-id-2-yl)pyrazine;2-phenylpyrazine;2-phenylpyrimidine;4-phenylpyrimidine (PubChem CID 160775036) has the molecular formula C55H39Ir5N10-5 and a molecular weight of 1801.07 g/mol. Its IUPAC name is pentakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyrimidine;2-(3H-naphthalen-3-id-2-yl)pyrazine;2-phenylpyrazine;2-phenylpyrimidine;4-phenylpyrimidine.

Molecular Properties

Compound Namepentakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyrimidine;2-(3H-naphthalen-3-id-2-yl)pyrazine;2-phenylpyrazine;2-phenylpyrimidine;4-phenylpyrimidine
PubChem CID160775036
Molecular FormulaC55H39Ir5N10-5
Molecular Weight1801.07 g/mol
Exact Mass1804.15
IUPAC Namepentakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyrimidine;2-(3H-naphthalen-3-id-2-yl)pyrazine;2-phenylpyrazine;2-phenylpyrimidine;4-phenylpyrimidine
SMILESCc1c[c-]c(-c2ncccn2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc2ccccc2cc1-c1cnccn1.[c-]1ccccc1-c1ccncn1.[c-]1ccccc1-c1cnccn1.[c-]1ccccc1-c1ncccn1
InChIInChI=1S/C14H9N2.C11H9N2.3C10H7N2.5Ir/c1-2-4-12-9-13(6-5-11(12)3-1)14-10-15-7-8-16-14;1-9-3-5-10(6-4-9)11-12-7-2-8-13-11;1-2-5-9(6-3-1)10-11-7-4-8-12-10;1-2-4-9(5-3-1)10-8-11-6-7-12-10;1-2-4-9(5-3-1)10-6-7-11-8-12-10;;;;;/h1-5,7-10H;2-5,7-8H,1H3;1-5,7-8H;2*1-4,6-8H;;;;;/q5*-1;;;;;
InChIKeyUSAUTCDIFQMGLF-UHFFFAOYSA-N
XLogP11.17
TPSA128.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001801.07
LogP ≤ 511.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2,6-di(phenyl)pyrazine;iridium(3+);2-phenylpyrimidine;pyrimidine
CID 58616241
iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenylbenzo[f]isoquinoline
CID 59470354
bis(10H-benzo[h]quinolin-10-ide);tetrakis(iridium(3+));bis(2-(4-methylbenzene-6-id-1-yl)pyridine);octakis(2-phenylpyridine)
CID 157371936
iridium;3-(3-methylbenzene-6-id-1-yl)isoquinoline;2-phenylpyridine
CID 155620539
iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;4-phenyl-2-phenylpyridine
CID 176756153
iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenyl-4-(2-phenylpropan-2-yl)pyridine
CID 162709347
tris(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);7-methyl-1-(4-methylbenzene-6-id-1-yl)phthalazine;2-(1H-naphthalen-1-id-2-yl)pyrazine;2-(2H-naphthalen-2-id-1-yl)pyrimidine;2-phenylquinoxaline
CID 160567585
2-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]pyridine;pentakis(iridium);1-(3-methylbenzene-6-id-1-yl)isoquinoline;tetrakis(2-(3-methylbenzene-6-id-1-yl)pyridine);2-(4-methylbenzene-6-id-1-yl)pyridine;bis(5-methyl-2-(3-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-phenylpyridine
CID 160791944
iridium;tris(2-phenylpyridine)
CID 23386734
ethane;1-methyl-3-phenylbenzene-4-ide;1-methyl-4-phenylbenzene-5-ide;(yttrium)
CID 157288339
pentakis(iridium);pentakis(2-(3-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-(3-methylbenzene-6-id-1-yl)pyridine;bis(4-methyl-2-phenylpyridine);bis(5-methyl-2-phenylpyridine)
CID 159709383
iridium;4-(4-methylbenzene-6-id-1-yl)furo[3,2-c]pyridine;2-phenylpyridine
CID 140788908

Frequently Asked Questions

What is the IUPAC name of pentakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyrimidine;2-(3H-naphthalen-3-id-2-yl)pyrazine;2-phenylpyrazine;2-phenylpyrimidine;4-phenylpyrimidine?
The IUPAC name of pentakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyrimidine;2-(3H-naphthalen-3-id-2-yl)pyrazine;2-phenylpyrazine;2-phenylpyrimidine;4-phenylpyrimidine (CID 160775036) is pentakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyrimidine;2-(3H-naphthalen-3-id-2-yl)pyrazine;2-phenylpyrazine;2-phenylpyrimidine;4-phenylpyrimidine.
What is the SMILES notation for pentakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyrimidine;2-(3H-naphthalen-3-id-2-yl)pyrazine;2-phenylpyrazine;2-phenylpyrimidine;4-phenylpyrimidine?
The canonical SMILES for pentakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyrimidine;2-(3H-naphthalen-3-id-2-yl)pyrazine;2-phenylpyrazine;2-phenylpyrimidine;4-phenylpyrimidine is Cc1c[c-]c(-c2ncccn2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc2ccccc2cc1-c1cnccn1.[c-]1ccccc1-c1ccncn1.[c-]1ccccc1-c1cnccn1.[c-]1ccccc1-c1ncccn1.
What is the InChIKey of pentakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyrimidine;2-(3H-naphthalen-3-id-2-yl)pyrazine;2-phenylpyrazine;2-phenylpyrimidine;4-phenylpyrimidine?
The InChIKey is USAUTCDIFQMGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N2.C11H9N2.3C10H7N2.5Ir/c1-2-4-12-9-13(6-5-11(12)3-1)14-10-15-7-8-16-14;1-9-3-5-10(6-4-9)11-12-7-2-8-13-11;1-2-5-9(6-3-1)10-11-7-4-8-12-10;1-2-4-9(5-3-1)10-8-11-6-7-12-10;1-2-4-9(5-3-1)10-6-7-11-8-12-10;;;;;/h1-5,7-10H;2-5,7-8H,1H3;1-5,7-8H;2*1-4,6-8H;;;;;/q5*-1;;;;;.
What are the key properties of pentakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyrimidine;2-(3H-naphthalen-3-id-2-yl)pyrazine;2-phenylpyrazine;2-phenylpyrimidine;4-phenylpyrimidine?
pentakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyrimidine;2-(3H-naphthalen-3-id-2-yl)pyrazine;2-phenylpyrazine;2-phenylpyrimidine;4-phenylpyrimidine has a molecular weight of 1801.07 g/mol, XLogP of 11.17, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyrimidine;2-(3H-naphthalen-3-id-2-yl)pyrazine;2-phenylpyrazine;2-phenylpyrimidine;4-phenylpyrimidine is sourced from PubChem (CID 160775036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).