iridium;5-naphthalen-1-yl-3-phenyl-2-phenylpyrazine;pentane-2,4-diol

C31H29IrN2O2- — CID 58991381

IUPACiridium;5-naphthalen-1-yl-3-phenyl-2-phenylpyrazine;pentane-2,4-diol
SMILESCC(O)CC(C)O.[Ir].[c-]1ccccc1-c1ncc(-c2cccc3ccccc23)nc1-c1ccccc1
InChIInChI=1S/C26H17N2.C5H12O2.Ir/c1-3-11-20(12-4-1)25-26(21-13-5-2-6-14-21)28-24(18-27-25)23-17-9-15-19-10-7-8-16-22(19)23;1-4(6)3-5(2)7;/h1-11,13-18H;4-7H,3H2,1-2H3;/q-1;;
InChIKeyQRTRNLBWRGKJDW-UHFFFAOYSA-N
MW653.80 g/mol
LogP6.57
Rot. Bonds5

About iridium;5-naphthalen-1-yl-3-phenyl-2-phenylpyrazine;pentane-2,4-diol

iridium;5-naphthalen-1-yl-3-phenyl-2-phenylpyrazine;pentane-2,4-diol (PubChem CID 58991381) has the molecular formula C31H29IrN2O2- and a molecular weight of 653.80 g/mol. Its IUPAC name is iridium;5-naphthalen-1-yl-3-phenyl-2-phenylpyrazine;pentane-2,4-diol.

Molecular Properties

Compound Nameiridium;5-naphthalen-1-yl-3-phenyl-2-phenylpyrazine;pentane-2,4-diol
PubChem CID58991381
Molecular FormulaC31H29IrN2O2-
Molecular Weight653.80 g/mol
Exact Mass654.19
IUPAC Nameiridium;5-naphthalen-1-yl-3-phenyl-2-phenylpyrazine;pentane-2,4-diol
SMILESCC(O)CC(C)O.[Ir].[c-]1ccccc1-c1ncc(-c2cccc3ccccc23)nc1-c1ccccc1
InChIInChI=1S/C26H17N2.C5H12O2.Ir/c1-3-11-20(12-4-1)25-26(21-13-5-2-6-14-21)28-24(18-27-25)23-17-9-15-19-10-7-8-16-22(19)23;1-4(6)3-5(2)7;/h1-11,13-18H;4-7H,3H2,1-2H3;/q-1;;
InChIKeyQRTRNLBWRGKJDW-UHFFFAOYSA-N
XLogP6.57
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.80
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze iridium;5-naphthalen-1-yl-3-phenyl-2-phenylpyrazine;pentane-2,4-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

tetrakis(iridium);2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-5-phenylpyrazine;2-methyl-3,5-diphenyl-6-phenylpyrazine;3-naphthalen-1-yl-5-phenyl-2-phenylpyrazine;tetrakis(pentane-2,4-diol);5-phenyl-2-phenyl-3-(4-phenylphenyl)pyrazine
CID 157322480
3,5-diphenyl-2-phenylpyrazine;iridium;6-methylheptane-2,4-diol
CID 59844751
3-(9,9-dimethylfluoren-2-yl)-5-phenyl-2-phenylpyrazine;iridium;pentane-2,4-diol
CID 58991473
1,3-dimethoxypropane-1,3-diol;3,5-diphenyl-2-phenylpyrazine;iridium
CID 58991397
iridium;pentane-2,4-diol;5-phenyl-2-phenylpyrazine
CID 58991487
3,5-diphenyl-2-phenylpyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol
CID 59227834
1,3-dimethoxypropane-1,3-diol;5-(4-fluorophenyl)-3-phenyl-2-phenylpyrazine;iridium
CID 58991490
3,5-diphenyl-2-phenylpyrazine;2-(1-hydroxyethyl)cyclohexan-1-ol;iridium
CID 140608905
iridium;pentane-2,4-diol;5-phenyl-2-phenylpyrimidine
CID 158783712
2,8-dimethylnonane-4,6-diol;5-(2,6-dimethylphenyl)-3-phenyl-2-phenylpyrazine;bis(3,5-diphenyl-2-phenylpyrazine);tetrakis(iridium);2-(3-methylbenzene-6-id-1-yl)-3-(3-methylphenyl)-5-phenylpyrazine;bis(pentane-2,4-diol);2,2,6,6-tetramethylheptane-3,5-diol
CID 162159541
3,5-diphenyl-2-phenylpyrazine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 156675172
iridium;pentane-2,4-diol;bis(4-phenyl-2-phenylpyridine)
CID 153309687

Frequently Asked Questions

What is the IUPAC name of iridium;5-naphthalen-1-yl-3-phenyl-2-phenylpyrazine;pentane-2,4-diol?
The IUPAC name of iridium;5-naphthalen-1-yl-3-phenyl-2-phenylpyrazine;pentane-2,4-diol (CID 58991381) is iridium;5-naphthalen-1-yl-3-phenyl-2-phenylpyrazine;pentane-2,4-diol.
What is the SMILES notation for iridium;5-naphthalen-1-yl-3-phenyl-2-phenylpyrazine;pentane-2,4-diol?
The canonical SMILES for iridium;5-naphthalen-1-yl-3-phenyl-2-phenylpyrazine;pentane-2,4-diol is CC(O)CC(C)O.[Ir].[c-]1ccccc1-c1ncc(-c2cccc3ccccc23)nc1-c1ccccc1.
What is the InChIKey of iridium;5-naphthalen-1-yl-3-phenyl-2-phenylpyrazine;pentane-2,4-diol?
The InChIKey is QRTRNLBWRGKJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17N2.C5H12O2.Ir/c1-3-11-20(12-4-1)25-26(21-13-5-2-6-14-21)28-24(18-27-25)23-17-9-15-19-10-7-8-16-22(19)23;1-4(6)3-5(2)7;/h1-11,13-18H;4-7H,3H2,1-2H3;/q-1;;.
What are the key properties of iridium;5-naphthalen-1-yl-3-phenyl-2-phenylpyrazine;pentane-2,4-diol?
iridium;5-naphthalen-1-yl-3-phenyl-2-phenylpyrazine;pentane-2,4-diol has a molecular weight of 653.80 g/mol, XLogP of 6.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;5-naphthalen-1-yl-3-phenyl-2-phenylpyrazine;pentane-2,4-diol is sourced from PubChem (CID 58991381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).