iridium(3+);bis(3-methyl-2-phenyl-5-propan-2-ylpyrazine);propan-2-one

C31H38IrN4O+3 — CID 158904587

IUPACiridium(3+);bis(3-methyl-2-phenyl-5-propan-2-ylpyrazine);propan-2-one
SMILESCC(C)=O.Cc1nc(C(C)C)cnc1-c1ccccc1.Cc1nc(C(C)C)cnc1-c1ccccc1.[Ir+3]
InChIInChI=1S/2C14H16N2.C3H6O.Ir/c2*1-10(2)13-9-15-14(11(3)16-13)12-7-5-4-6-8-12;1-3(2)4;/h2*4-10H,1-3H3;1-2H3;/q;;;+3
InChIKeyJFWRMHUYKFDWNM-UHFFFAOYSA-N
MW674.89 g/mol
LogP7.74
Rot. Bonds4

About iridium(3+);bis(3-methyl-2-phenyl-5-propan-2-ylpyrazine);propan-2-one

iridium(3+);bis(3-methyl-2-phenyl-5-propan-2-ylpyrazine);propan-2-one (PubChem CID 158904587) has the molecular formula C31H38IrN4O+3 and a molecular weight of 674.89 g/mol. Its IUPAC name is iridium(3+);bis(3-methyl-2-phenyl-5-propan-2-ylpyrazine);propan-2-one.

Molecular Properties

Compound Nameiridium(3+);bis(3-methyl-2-phenyl-5-propan-2-ylpyrazine);propan-2-one
PubChem CID158904587
Molecular FormulaC31H38IrN4O+3
Molecular Weight674.89 g/mol
Exact Mass675.27
IUPAC Nameiridium(3+);bis(3-methyl-2-phenyl-5-propan-2-ylpyrazine);propan-2-one
SMILESCC(C)=O.Cc1nc(C(C)C)cnc1-c1ccccc1.Cc1nc(C(C)C)cnc1-c1ccccc1.[Ir+3]
InChIInChI=1S/2C14H16N2.C3H6O.Ir/c2*1-10(2)13-9-15-14(11(3)16-13)12-7-5-4-6-8-12;1-3(2)4;/h2*4-10H,1-3H3;1-2H3;/q;;;+3
InChIKeyJFWRMHUYKFDWNM-UHFFFAOYSA-N
XLogP7.74
TPSA68.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.89
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of iridium(3+);bis(3-methyl-2-phenyl-5-propan-2-ylpyrazine);propan-2-one?
The IUPAC name of iridium(3+);bis(3-methyl-2-phenyl-5-propan-2-ylpyrazine);propan-2-one (CID 158904587) is iridium(3+);bis(3-methyl-2-phenyl-5-propan-2-ylpyrazine);propan-2-one.
What is the SMILES notation for iridium(3+);bis(3-methyl-2-phenyl-5-propan-2-ylpyrazine);propan-2-one?
The canonical SMILES for iridium(3+);bis(3-methyl-2-phenyl-5-propan-2-ylpyrazine);propan-2-one is CC(C)=O.Cc1nc(C(C)C)cnc1-c1ccccc1.Cc1nc(C(C)C)cnc1-c1ccccc1.[Ir+3].
What is the InChIKey of iridium(3+);bis(3-methyl-2-phenyl-5-propan-2-ylpyrazine);propan-2-one?
The InChIKey is JFWRMHUYKFDWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H16N2.C3H6O.Ir/c2*1-10(2)13-9-15-14(11(3)16-13)12-7-5-4-6-8-12;1-3(2)4;/h2*4-10H,1-3H3;1-2H3;/q;;;+3.
What are the key properties of iridium(3+);bis(3-methyl-2-phenyl-5-propan-2-ylpyrazine);propan-2-one?
iridium(3+);bis(3-methyl-2-phenyl-5-propan-2-ylpyrazine);propan-2-one has a molecular weight of 674.89 g/mol, XLogP of 7.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);bis(3-methyl-2-phenyl-5-propan-2-ylpyrazine);propan-2-one is sourced from PubChem (CID 158904587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).