3-(9,9-dimethylfluoren-2-yl)-5-phenyl-2-phenylpyrazine;iridium;pentane-2,4-diol

C36H35IrN2O2- — CID 58991473

IUPAC3-(9,9-dimethylfluoren-2-yl)-5-phenyl-2-phenylpyrazine;iridium;pentane-2,4-diol
SMILESCC(O)CC(C)O.CC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccccc4)cnc3-c3[c-]cccc3)cc21.[Ir]
InChIInChI=1S/C31H23N2.C5H12O2.Ir/c1-31(2)26-16-10-9-15-24(26)25-18-17-23(19-27(25)31)30-29(22-13-7-4-8-14-22)32-20-28(33-30)21-11-5-3-6-12-21;1-4(6)3-5(2)7;/h3-13,15-20H,1-2H3;4-7H,3H2,1-2H3;/q-1;;
InChIKeyFKMNILLKARIPSM-UHFFFAOYSA-N
MW719.91 g/mol
LogP7.72
Rot. Bonds5

About 3-(9,9-dimethylfluoren-2-yl)-5-phenyl-2-phenylpyrazine;iridium;pentane-2,4-diol

3-(9,9-dimethylfluoren-2-yl)-5-phenyl-2-phenylpyrazine;iridium;pentane-2,4-diol (PubChem CID 58991473) has the molecular formula C36H35IrN2O2- and a molecular weight of 719.91 g/mol. Its IUPAC name is 3-(9,9-dimethylfluoren-2-yl)-5-phenyl-2-phenylpyrazine;iridium;pentane-2,4-diol.

Molecular Properties

Compound Name3-(9,9-dimethylfluoren-2-yl)-5-phenyl-2-phenylpyrazine;iridium;pentane-2,4-diol
PubChem CID58991473
Molecular FormulaC36H35IrN2O2-
Molecular Weight719.91 g/mol
Exact Mass720.23
IUPAC Name3-(9,9-dimethylfluoren-2-yl)-5-phenyl-2-phenylpyrazine;iridium;pentane-2,4-diol
SMILESCC(O)CC(C)O.CC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccccc4)cnc3-c3[c-]cccc3)cc21.[Ir]
InChIInChI=1S/C31H23N2.C5H12O2.Ir/c1-31(2)26-16-10-9-15-24(26)25-18-17-23(19-27(25)31)30-29(22-13-7-4-8-14-22)32-20-28(33-30)21-11-5-3-6-12-21;1-4(6)3-5(2)7;/h3-13,15-20H,1-2H3;4-7H,3H2,1-2H3;/q-1;;
InChIKeyFKMNILLKARIPSM-UHFFFAOYSA-N
XLogP7.72
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.91
LogP ≤ 57.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

iridium;5-naphthalen-1-yl-3-phenyl-2-phenylpyrazine;pentane-2,4-diol
CID 58991381
3,5-diphenyl-2-phenylpyrazine;iridium;6-methylheptane-2,4-diol
CID 59844751
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-(9,9-dimethylfluoren-2-yl)-5-phenyl-2-(3-triphenylen-2-ylphenyl)pyrazine
CID 129174060
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
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
6-(9,9-dimethylfluoren-2-yl)-2-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-3-phenylpyridine
CID 58881124
2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-3-methoxy-5,6-dimethylpyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-methoxy-5,6-dimethylpyrazine;tris(iridium);2-methoxy-5,6-dimethyl-3-phenylpyrazine;tris(pentane-2,4-diol)
CID 161478790
iridium;pentane-2,4-diol;5-phenyl-2-phenylpyrimidine
CID 158783712

Frequently Asked Questions

What is the IUPAC name of 3-(9,9-dimethylfluoren-2-yl)-5-phenyl-2-phenylpyrazine;iridium;pentane-2,4-diol?
The IUPAC name of 3-(9,9-dimethylfluoren-2-yl)-5-phenyl-2-phenylpyrazine;iridium;pentane-2,4-diol (CID 58991473) is 3-(9,9-dimethylfluoren-2-yl)-5-phenyl-2-phenylpyrazine;iridium;pentane-2,4-diol.
What is the SMILES notation for 3-(9,9-dimethylfluoren-2-yl)-5-phenyl-2-phenylpyrazine;iridium;pentane-2,4-diol?
The canonical SMILES for 3-(9,9-dimethylfluoren-2-yl)-5-phenyl-2-phenylpyrazine;iridium;pentane-2,4-diol is CC(O)CC(C)O.CC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccccc4)cnc3-c3[c-]cccc3)cc21.[Ir].
What is the InChIKey of 3-(9,9-dimethylfluoren-2-yl)-5-phenyl-2-phenylpyrazine;iridium;pentane-2,4-diol?
The InChIKey is FKMNILLKARIPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N2.C5H12O2.Ir/c1-31(2)26-16-10-9-15-24(26)25-18-17-23(19-27(25)31)30-29(22-13-7-4-8-14-22)32-20-28(33-30)21-11-5-3-6-12-21;1-4(6)3-5(2)7;/h3-13,15-20H,1-2H3;4-7H,3H2,1-2H3;/q-1;;.
What are the key properties of 3-(9,9-dimethylfluoren-2-yl)-5-phenyl-2-phenylpyrazine;iridium;pentane-2,4-diol?
3-(9,9-dimethylfluoren-2-yl)-5-phenyl-2-phenylpyrazine;iridium;pentane-2,4-diol has a molecular weight of 719.91 g/mol, XLogP of 7.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9,9-dimethylfluoren-2-yl)-5-phenyl-2-phenylpyrazine;iridium;pentane-2,4-diol is sourced from PubChem (CID 58991473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).