tris(3-(4-tert-butylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide);iridium(3+)

C78H63IrN6 — CID 58224667

IUPACtris(3-(4-tert-butylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide);iridium(3+)
SMILESCC(C)(C)c1ccc(-c2cnc3c4[c-]cccc4c4ccccc4c3n2)cc1.CC(C)(C)c1ccc(-c2cnc3c4[c-]cccc4c4ccccc4c3n2)cc1.CC(C)(C)c1ccc(-c2cnc3c4[c-]cccc4c4ccccc4c3n2)cc1.[Ir+3]
InChIInChI=1S/3C26H21N2.Ir/c3*1-26(2,3)18-14-12-17(13-15-18)23-16-27-24-21-10-6-4-8-19(21)20-9-5-7-11-22(20)25(24)28-23;/h3*4-9,11-16H,1-3H3;/q3*-1;+3
InChIKeyYTAWJCGZOOBHOE-UHFFFAOYSA-N
MW1276.62 g/mol
LogP20.10
Rot. Bonds3

About tris(3-(4-tert-butylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide);iridium(3+)

tris(3-(4-tert-butylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide);iridium(3+) (PubChem CID 58224667) has the molecular formula C78H63IrN6 and a molecular weight of 1276.62 g/mol. Its IUPAC name is tris(3-(4-tert-butylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide);iridium(3+).

Molecular Properties

Compound Nametris(3-(4-tert-butylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide);iridium(3+)
PubChem CID58224667
Molecular FormulaC78H63IrN6
Molecular Weight1276.62 g/mol
Exact Mass1276.47
IUPAC Nametris(3-(4-tert-butylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide);iridium(3+)
SMILESCC(C)(C)c1ccc(-c2cnc3c4[c-]cccc4c4ccccc4c3n2)cc1.CC(C)(C)c1ccc(-c2cnc3c4[c-]cccc4c4ccccc4c3n2)cc1.CC(C)(C)c1ccc(-c2cnc3c4[c-]cccc4c4ccccc4c3n2)cc1.[Ir+3]
InChIInChI=1S/3C26H21N2.Ir/c3*1-26(2,3)18-14-12-17(13-15-18)23-16-27-24-21-10-6-4-8-19(21)20-9-5-7-11-22(20)25(24)28-23;/h3*4-9,11-16H,1-3H3;/q3*-1;+3
InChIKeyYTAWJCGZOOBHOE-UHFFFAOYSA-N
XLogP20.10
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001276.62
LogP ≤ 520.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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
3-(3,5-dimethylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide;iridium;pentane-2,4-diol
CID 58019467
3-(4-methoxyphenyl)phenanthro[9,10-b]pyrazine
CID 58019529
3-(4-phenanthren-9-ylphenyl)phenanthro[9,10-b]pyrazine
CID 86679313
5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-methyl-12H-phenanthro[9,10-b]pyrazin-12-ide
CID 146691033
azanide;palladium;5H-phenanthro[9,10-b]pyrazin-5-ide
CID 171726760
3-[3,5-bis(3-tert-butylcarbazol-9-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 89475598
iridium(3+);bis(12H-phenanthro[9,10-b]pyridin-12-ide);1,10-phenanthroline;chloride
CID 54741035
4-phenanthro[9,10-b]pyrazin-3-yl-N,N-diphenylaniline
CID 58224554
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
2-(4-tert-butylphenyl)-10-[2-(4-tert-butylphenyl)-4-phenylbenzo[g]quinolin-10-yl]-4-phenylbenzo[g]quinoline
CID 177454464
7,10-diphenyl-3-[4-(trifluoromethyl)phenyl]phenanthro[9,10-b]pyrazine
CID 58224563

Frequently Asked Questions

What is the IUPAC name of tris(3-(4-tert-butylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide);iridium(3+)?
The IUPAC name of tris(3-(4-tert-butylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide);iridium(3+) (CID 58224667) is tris(3-(4-tert-butylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide);iridium(3+).
What is the SMILES notation for tris(3-(4-tert-butylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide);iridium(3+)?
The canonical SMILES for tris(3-(4-tert-butylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide);iridium(3+) is CC(C)(C)c1ccc(-c2cnc3c4[c-]cccc4c4ccccc4c3n2)cc1.CC(C)(C)c1ccc(-c2cnc3c4[c-]cccc4c4ccccc4c3n2)cc1.CC(C)(C)c1ccc(-c2cnc3c4[c-]cccc4c4ccccc4c3n2)cc1.[Ir+3].
What is the InChIKey of tris(3-(4-tert-butylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide);iridium(3+)?
The InChIKey is YTAWJCGZOOBHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/3C26H21N2.Ir/c3*1-26(2,3)18-14-12-17(13-15-18)23-16-27-24-21-10-6-4-8-19(21)20-9-5-7-11-22(20)25(24)28-23;/h3*4-9,11-16H,1-3H3;/q3*-1;+3.
What are the key properties of tris(3-(4-tert-butylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide);iridium(3+)?
tris(3-(4-tert-butylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide);iridium(3+) has a molecular weight of 1276.62 g/mol, XLogP of 20.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-(4-tert-butylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide);iridium(3+) is sourced from PubChem (CID 58224667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).