pentakis(iridium);pentane-2,4-diol;bis(9-(2-phenylpyrimidin-4-yl)carbazole);tris(9-(4-phenyl-1,3,5-triazin-2-yl)carbazole);bis(2,2,6,6-tetramethylheptane-3,5-diol)

C134H127Ir5N18O6-5 — CID 158216557

IUPACpentakis(iridium);pentane-2,4-diol;bis(9-(2-phenylpyrimidin-4-yl)carbazole);tris(9-(4-phenyl-1,3,5-triazin-2-yl)carbazole);bis(2,2,6,6-tetramethylheptane-3,5-diol)
SMILESCC(C)(C)C(O)CC(O)C(C)(C)C.CC(C)(C)C(O)CC(O)C(C)(C)C.CC(O)CC(C)O.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccc(-n2c3ccccc3c3ccccc32)n1.[c-]1ccccc1-c1nccc(-n2c3ccccc3c3ccccc32)n1.[c-]1ccccc1-c1ncnc(-n2c3ccccc3c3ccccc32)n1.[c-]1ccccc1-c1ncnc(-n2c3ccccc3c3ccccc32)n1.[c-]1ccccc1-c1ncnc(-n2c3ccccc3c3ccccc32)n1
InChIInChI=1S/2C22H14N3.3C21H13N4.2C11H24O2.C5H12O2.5Ir/c2*1-2-8-16(9-3-1)22-23-15-14-21(24-22)25-19-12-6-4-10-17(19)18-11-5-7-13-20(18)25;3*1-2-8-15(9-3-1)20-22-14-23-21(24-20)25-18-12-6-4-10-16(18)17-11-5-7-13-19(17)25;2*1-10(2,3)8(12)7-9(13)11(4,5)6;1-4(6)3-5(2)7;;;;;/h2*1-8,10-15H;3*1-8,10-14H;2*8-9,12-13H,7H2,1-6H3;4-7H,3H2,1-2H3;;;;;/q5*-1;;;;;;;;
InChIKeyUIYBMWDRHVVPHF-UHFFFAOYSA-N
MW3046.69 g/mol
LogP27.90
Rot. Bonds16

About pentakis(iridium);pentane-2,4-diol;bis(9-(2-phenylpyrimidin-4-yl)carbazole);tris(9-(4-phenyl-1,3,5-triazin-2-yl)carbazole);bis(2,2,6,6-tetramethylheptane-3,5-diol)

pentakis(iridium);pentane-2,4-diol;bis(9-(2-phenylpyrimidin-4-yl)carbazole);tris(9-(4-phenyl-1,3,5-triazin-2-yl)carbazole);bis(2,2,6,6-tetramethylheptane-3,5-diol) (PubChem CID 158216557) has the molecular formula C134H127Ir5N18O6-5 and a molecular weight of 3046.69 g/mol. Its IUPAC name is pentakis(iridium);pentane-2,4-diol;bis(9-(2-phenylpyrimidin-4-yl)carbazole);tris(9-(4-phenyl-1,3,5-triazin-2-yl)carbazole);bis(2,2,6,6-tetramethylheptane-3,5-diol).

Molecular Properties

Compound Namepentakis(iridium);pentane-2,4-diol;bis(9-(2-phenylpyrimidin-4-yl)carbazole);tris(9-(4-phenyl-1,3,5-triazin-2-yl)carbazole);bis(2,2,6,6-tetramethylheptane-3,5-diol)
PubChem CID158216557
Molecular FormulaC134H127Ir5N18O6-5
Molecular Weight3046.69 g/mol
Exact Mass3048.84
IUPAC Namepentakis(iridium);pentane-2,4-diol;bis(9-(2-phenylpyrimidin-4-yl)carbazole);tris(9-(4-phenyl-1,3,5-triazin-2-yl)carbazole);bis(2,2,6,6-tetramethylheptane-3,5-diol)
SMILESCC(C)(C)C(O)CC(O)C(C)(C)C.CC(C)(C)C(O)CC(O)C(C)(C)C.CC(O)CC(C)O.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccc(-n2c3ccccc3c3ccccc32)n1.[c-]1ccccc1-c1nccc(-n2c3ccccc3c3ccccc32)n1.[c-]1ccccc1-c1ncnc(-n2c3ccccc3c3ccccc32)n1.[c-]1ccccc1-c1ncnc(-n2c3ccccc3c3ccccc32)n1.[c-]1ccccc1-c1ncnc(-n2c3ccccc3c3ccccc32)n1
InChIInChI=1S/2C22H14N3.3C21H13N4.2C11H24O2.C5H12O2.5Ir/c2*1-2-8-16(9-3-1)22-23-15-14-21(24-22)25-19-12-6-4-10-17(19)18-11-5-7-13-20(18)25;3*1-2-8-15(9-3-1)20-22-14-23-21(24-20)25-18-12-6-4-10-16(18)17-11-5-7-13-19(17)25;2*1-10(2,3)8(12)7-9(13)11(4,5)6;1-4(6)3-5(2)7;;;;;/h2*1-8,10-15H;3*1-8,10-14H;2*8-9,12-13H,7H2,1-6H3;4-7H,3H2,1-2H3;;;;;/q5*-1;;;;;;;;
InChIKeyUIYBMWDRHVVPHF-UHFFFAOYSA-N
XLogP27.90
TPSA313.60 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms163
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003046.69
LogP ≤ 527.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze pentakis(iridium);pentane-2,4-diol;bis(9-(2-phenylpyrimidin-4-yl)carbazole);tris(9-(4-phenyl-1,3,5-triazin-2-yl)carbazole);bis(2,2,6,6-tetramethylheptane-3,5-diol) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,5-dimethylhexane-2,4-diol;iridium;2-methyl-3-phenylpyrazine
CID 59844775
iridium;4-phenyl-2-phenyl-1,3,5-triazine;9-(6-phenyl-3-pyridinyl)carbazole
CID 140812307
iridium;pent-2-ene-2,4-diol;9-(6-phenylpyrimidin-4-yl)carbazole
CID 162299149
iridium;pentane-2,4-diol;5-phenyl-2-phenylpyrimidine
CID 158783712
4,5-diphenyl-3-phenyl-1,2,4-triazole;iridium;pentane-2,4-diol
CID 59512739
4-(4-tert-butylphenyl)-3,5-diphenyl-1,2,4-triazole;4-(4-tert-butylphenyl)-5-phenyl-3-phenyl-1,2,4-triazole;bis(iridium);methane;pentane-2,4-diol
CID 162152962
iridium;pentane-2,4-diol;3-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)pyridine
CID 59512716
iridium;pentane-2,4-diol;bis(4-phenyl-2-phenylpyridine)
CID 153309687
3,5-diphenyl-2-phenylpyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol
CID 59227834
iridium;4-methyl-6-phenylpyrimidine;pentane-2,4-diol
CID 140590079
2-tert-butyl-4-phenyl-1,3,5-triazine;tetrakis(iridium);2-(4-methoxybenzene-6-id-1-yl)-4-methyl-1,3,5-triazine;2-methyl-6-phenyl-4-phenyl-1,3,5-triazine;2-methyl-4-phenyl-1,3,5-triazine;tetrakis(pentane-2,4-diol)
CID 159886001
iridium;pentane-2,4-diol;5-phenyl-2-phenylpyrazine
CID 58991487

Frequently Asked Questions

What is the IUPAC name of pentakis(iridium);pentane-2,4-diol;bis(9-(2-phenylpyrimidin-4-yl)carbazole);tris(9-(4-phenyl-1,3,5-triazin-2-yl)carbazole);bis(2,2,6,6-tetramethylheptane-3,5-diol)?
The IUPAC name of pentakis(iridium);pentane-2,4-diol;bis(9-(2-phenylpyrimidin-4-yl)carbazole);tris(9-(4-phenyl-1,3,5-triazin-2-yl)carbazole);bis(2,2,6,6-tetramethylheptane-3,5-diol) (CID 158216557) is pentakis(iridium);pentane-2,4-diol;bis(9-(2-phenylpyrimidin-4-yl)carbazole);tris(9-(4-phenyl-1,3,5-triazin-2-yl)carbazole);bis(2,2,6,6-tetramethylheptane-3,5-diol).
What is the SMILES notation for pentakis(iridium);pentane-2,4-diol;bis(9-(2-phenylpyrimidin-4-yl)carbazole);tris(9-(4-phenyl-1,3,5-triazin-2-yl)carbazole);bis(2,2,6,6-tetramethylheptane-3,5-diol)?
The canonical SMILES for pentakis(iridium);pentane-2,4-diol;bis(9-(2-phenylpyrimidin-4-yl)carbazole);tris(9-(4-phenyl-1,3,5-triazin-2-yl)carbazole);bis(2,2,6,6-tetramethylheptane-3,5-diol) is CC(C)(C)C(O)CC(O)C(C)(C)C.CC(C)(C)C(O)CC(O)C(C)(C)C.CC(O)CC(C)O.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccc(-n2c3ccccc3c3ccccc32)n1.[c-]1ccccc1-c1nccc(-n2c3ccccc3c3ccccc32)n1.[c-]1ccccc1-c1ncnc(-n2c3ccccc3c3ccccc32)n1.[c-]1ccccc1-c1ncnc(-n2c3ccccc3c3ccccc32)n1.[c-]1ccccc1-c1ncnc(-n2c3ccccc3c3ccccc32)n1.
What is the InChIKey of pentakis(iridium);pentane-2,4-diol;bis(9-(2-phenylpyrimidin-4-yl)carbazole);tris(9-(4-phenyl-1,3,5-triazin-2-yl)carbazole);bis(2,2,6,6-tetramethylheptane-3,5-diol)?
The InChIKey is UIYBMWDRHVVPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H14N3.3C21H13N4.2C11H24O2.C5H12O2.5Ir/c2*1-2-8-16(9-3-1)22-23-15-14-21(24-22)25-19-12-6-4-10-17(19)18-11-5-7-13-20(18)25;3*1-2-8-15(9-3-1)20-22-14-23-21(24-20)25-18-12-6-4-10-16(18)17-11-5-7-13-19(17)25;2*1-10(2,3)8(12)7-9(13)11(4,5)6;1-4(6)3-5(2)7;;;;;/h2*1-8,10-15H;3*1-8,10-14H;2*8-9,12-13H,7H2,1-6H3;4-7H,3H2,1-2H3;;;;;/q5*-1;;;;;;;;.
What are the key properties of pentakis(iridium);pentane-2,4-diol;bis(9-(2-phenylpyrimidin-4-yl)carbazole);tris(9-(4-phenyl-1,3,5-triazin-2-yl)carbazole);bis(2,2,6,6-tetramethylheptane-3,5-diol)?
pentakis(iridium);pentane-2,4-diol;bis(9-(2-phenylpyrimidin-4-yl)carbazole);tris(9-(4-phenyl-1,3,5-triazin-2-yl)carbazole);bis(2,2,6,6-tetramethylheptane-3,5-diol) has a molecular weight of 3046.69 g/mol, XLogP of 27.90, 16 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(iridium);pentane-2,4-diol;bis(9-(2-phenylpyrimidin-4-yl)carbazole);tris(9-(4-phenyl-1,3,5-triazin-2-yl)carbazole);bis(2,2,6,6-tetramethylheptane-3,5-diol) is sourced from PubChem (CID 158216557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).