7,10-dimethyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

C32H21F3IrN6-2 — CID 58019500

IUPAC7,10-dimethyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
SMILESCc1c[c-]c2c(c1)c1cc(C)ccc1c1nc(-c3ccccc3)cnc21.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir]
InChIInChI=1S/C24H17N2.C8H4F3N4.Ir/c1-15-8-10-18-20(12-15)21-13-16(2)9-11-19(21)24-23(18)25-14-22(26-24)17-6-4-3-5-7-17;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;/h3-9,11-14H,1-2H3;1-4H;/q2*-1;
InChIKeyNRRRIMLONZQCNM-UHFFFAOYSA-N
MW738.77 g/mol
LogP7.53
Rot. Bonds2

About 7,10-dimethyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

7,10-dimethyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (PubChem CID 58019500) has the molecular formula C32H21F3IrN6-2 and a molecular weight of 738.77 g/mol. Its IUPAC name is 7,10-dimethyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

Molecular Properties

Compound Name7,10-dimethyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
PubChem CID58019500
Molecular FormulaC32H21F3IrN6-2
Molecular Weight738.77 g/mol
Exact Mass739.14
IUPAC Name7,10-dimethyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
SMILESCc1c[c-]c2c(c1)c1cc(C)ccc1c1nc(-c3ccccc3)cnc21.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir]
InChIInChI=1S/C24H17N2.C8H4F3N4.Ir/c1-15-8-10-18-20(12-15)21-13-16(2)9-11-19(21)24-23(18)25-14-22(26-24)17-6-4-3-5-7-17;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;/h3-9,11-14H,1-2H3;1-4H;/q2*-1;
InChIKeyNRRRIMLONZQCNM-UHFFFAOYSA-N
XLogP7.53
TPSA78.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.77
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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6-Imidazo[1,2-a]pyridin-2-yl-4-methyl-2-propyl-1-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-1H-benzoimidazole
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CID 10480536
6-[Difluoro(6-phenyl-1,2,4-triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinoline
CID 57406399
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US11459329, Example 15
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Frequently Asked Questions

What is the IUPAC name of 7,10-dimethyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The IUPAC name of 7,10-dimethyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (CID 58019500) is 7,10-dimethyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.
What is the SMILES notation for 7,10-dimethyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The canonical SMILES for 7,10-dimethyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is Cc1c[c-]c2c(c1)c1cc(C)ccc1c1nc(-c3ccccc3)cnc21.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir].
What is the InChIKey of 7,10-dimethyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The InChIKey is NRRRIMLONZQCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N2.C8H4F3N4.Ir/c1-15-8-10-18-20(12-15)21-13-16(2)9-11-19(21)24-23(18)25-14-22(26-24)17-6-4-3-5-7-17;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;/h3-9,11-14H,1-2H3;1-4H;/q2*-1;.
What are the key properties of 7,10-dimethyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
7,10-dimethyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine has a molecular weight of 738.77 g/mol, XLogP of 7.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,10-dimethyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is sourced from PubChem (CID 58019500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).