3-(3,5-dimethylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide;iridium;pentane-2,4-diol

C29H29IrN2O2- — CID 58019467

IUPAC3-(3,5-dimethylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide;iridium;pentane-2,4-diol
SMILESCC(O)CC(C)O.Cc1cc(C)cc(-c2cnc3c4[c-]cccc4c4ccccc4c3n2)c1.[Ir]
InChIInChI=1S/C24H17N2.C5H12O2.Ir/c1-15-11-16(2)13-17(12-15)22-14-25-23-20-9-5-3-7-18(20)19-8-4-6-10-21(19)24(23)26-22;1-4(6)3-5(2)7;/h3-8,10-14H,1-2H3;4-7H,3H2,1-2H3;/q-1;;
InChIKeySGVJDMGPAZAQKV-UHFFFAOYSA-N
MW629.78 g/mol
LogP6.16
Rot. Bonds3

About 3-(3,5-dimethylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide;iridium;pentane-2,4-diol

3-(3,5-dimethylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide;iridium;pentane-2,4-diol (PubChem CID 58019467) has the molecular formula C29H29IrN2O2- and a molecular weight of 629.78 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide;iridium;pentane-2,4-diol.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide;iridium;pentane-2,4-diol
PubChem CID58019467
Molecular FormulaC29H29IrN2O2-
Molecular Weight629.78 g/mol
Exact Mass630.19
IUPAC Name3-(3,5-dimethylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide;iridium;pentane-2,4-diol
SMILESCC(O)CC(C)O.Cc1cc(C)cc(-c2cnc3c4[c-]cccc4c4ccccc4c3n2)c1.[Ir]
InChIInChI=1S/C24H17N2.C5H12O2.Ir/c1-15-11-16(2)13-17(12-15)22-14-25-23-20-9-5-3-7-18(20)19-8-4-6-10-21(19)24(23)26-22;1-4(6)3-5(2)7;/h3-8,10-14H,1-2H3;4-7H,3H2,1-2H3;/q-1;;
InChIKeySGVJDMGPAZAQKV-UHFFFAOYSA-N
XLogP6.16
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.78
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-(4-tert-butylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide;pentane-2,4-diol;platinum
CID 58019486
7,10-dimethyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;pentane-2,4-diol;platinum
CID 58019519
tris(3-(4-tert-butylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide);iridium(3+)
CID 58224667
5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-methyl-12H-phenanthro[9,10-b]pyrazin-12-ide
CID 146691033
7,10-dimethoxy-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;bis(iridium);5,6,7,8-tetrafluoro-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;bis(2,2,6,6-tetramethylheptane-3,5-diol)
CID 161325787
iridium;5-naphthalen-1-yl-3-phenyl-2-phenylpyrazine;pentane-2,4-diol
CID 58991381
iridium;pentane-2,4-diol;5-phenyl-2-phenylpyrazine
CID 58991487
2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)pyrazine;iridium;pentane-2,4-diol
CID 140610524
azanide;palladium;5H-phenanthro[9,10-b]pyrazin-5-ide
CID 171726760
3-(4-methoxyphenyl)phenanthro[9,10-b]pyrazine
CID 58019529
iridium;2-methyl-3-(2H-naphthalen-2-id-1-yl)pyrazine;pentane-2,4-diol
CID 58219448
3,5-diphenyl-2-phenylpyrazine;iridium;6-methylheptane-2,4-diol
CID 59844751

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide;iridium;pentane-2,4-diol?
The IUPAC name of 3-(3,5-dimethylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide;iridium;pentane-2,4-diol (CID 58019467) is 3-(3,5-dimethylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide;iridium;pentane-2,4-diol.
What is the SMILES notation for 3-(3,5-dimethylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide;iridium;pentane-2,4-diol?
The canonical SMILES for 3-(3,5-dimethylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide;iridium;pentane-2,4-diol is CC(O)CC(C)O.Cc1cc(C)cc(-c2cnc3c4[c-]cccc4c4ccccc4c3n2)c1.[Ir].
What is the InChIKey of 3-(3,5-dimethylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide;iridium;pentane-2,4-diol?
The InChIKey is SGVJDMGPAZAQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N2.C5H12O2.Ir/c1-15-11-16(2)13-17(12-15)22-14-25-23-20-9-5-3-7-18(20)19-8-4-6-10-21(19)24(23)26-22;1-4(6)3-5(2)7;/h3-8,10-14H,1-2H3;4-7H,3H2,1-2H3;/q-1;;.
What are the key properties of 3-(3,5-dimethylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide;iridium;pentane-2,4-diol?
3-(3,5-dimethylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide;iridium;pentane-2,4-diol has a molecular weight of 629.78 g/mol, XLogP of 6.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide;iridium;pentane-2,4-diol is sourced from PubChem (CID 58019467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).