4,6-bis(pyrazol-1-ylmethyl)-5H-pyrimidin-5-ide;iridium(3+);4-(pyrazol-1-ylmethyl)-6-(2H-pyrrol-2-id-1-ylmethyl)-5H-pyrimidin-5-ide

C25H22IrN11 — CID 59685687

IUPAC4,6-bis(pyrazol-1-ylmethyl)-5H-pyrimidin-5-ide;iridium(3+);4-(pyrazol-1-ylmethyl)-6-(2H-pyrrol-2-id-1-ylmethyl)-5H-pyrimidin-5-ide
SMILES[Ir+3].[c-]1c(Cn2[c-]ccc2)ncnc1Cn1cccn1.[c-]1c(Cn2cccn2)ncnc1Cn1cccn1
InChIInChI=1S/C13H11N5.C12H11N6.Ir/c1-2-6-17(5-1)9-12-8-13(15-11-14-12)10-18-7-3-4-16-18;1-3-15-17(5-1)8-11-7-12(14-10-13-11)9-18-6-2-4-16-18;/h1-5,7,11H,9-10H2;1-6,10H,8-9H2;/q-2;-1;+3
InChIKeyHELYFMRESBLIHC-UHFFFAOYSA-N
MW668.75 g/mol
LogP1.94
Rot. Bonds8

About 4,6-bis(pyrazol-1-ylmethyl)-5H-pyrimidin-5-ide;iridium(3+);4-(pyrazol-1-ylmethyl)-6-(2H-pyrrol-2-id-1-ylmethyl)-5H-pyrimidin-5-ide

4,6-bis(pyrazol-1-ylmethyl)-5H-pyrimidin-5-ide;iridium(3+);4-(pyrazol-1-ylmethyl)-6-(2H-pyrrol-2-id-1-ylmethyl)-5H-pyrimidin-5-ide (PubChem CID 59685687) has the molecular formula C25H22IrN11 and a molecular weight of 668.75 g/mol. Its IUPAC name is 4,6-bis(pyrazol-1-ylmethyl)-5H-pyrimidin-5-ide;iridium(3+);4-(pyrazol-1-ylmethyl)-6-(2H-pyrrol-2-id-1-ylmethyl)-5H-pyrimidin-5-ide.

Molecular Properties

Compound Name4,6-bis(pyrazol-1-ylmethyl)-5H-pyrimidin-5-ide;iridium(3+);4-(pyrazol-1-ylmethyl)-6-(2H-pyrrol-2-id-1-ylmethyl)-5H-pyrimidin-5-ide
PubChem CID59685687
Molecular FormulaC25H22IrN11
Molecular Weight668.75 g/mol
Exact Mass669.17
IUPAC Name4,6-bis(pyrazol-1-ylmethyl)-5H-pyrimidin-5-ide;iridium(3+);4-(pyrazol-1-ylmethyl)-6-(2H-pyrrol-2-id-1-ylmethyl)-5H-pyrimidin-5-ide
SMILES[Ir+3].[c-]1c(Cn2[c-]ccc2)ncnc1Cn1cccn1.[c-]1c(Cn2cccn2)ncnc1Cn1cccn1
InChIInChI=1S/C13H11N5.C12H11N6.Ir/c1-2-6-17(5-1)9-12-8-13(15-11-14-12)10-18-7-3-4-16-18;1-3-15-17(5-1)8-11-7-12(14-10-13-11)9-18-6-2-4-16-18;/h1-5,7,11H,9-10H2;1-6,10H,8-9H2;/q-2;-1;+3
InChIKeyHELYFMRESBLIHC-UHFFFAOYSA-N
XLogP1.94
TPSA109.95 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.75
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis(pyrazol-1-ylmethyl)-5H-pyrimidin-5-ide;iridium(3+);4-(pyrazol-1-ylmethyl)-6-(2H-pyrrol-2-id-1-ylmethyl)-5H-pyrimidin-5-ide?
The IUPAC name of 4,6-bis(pyrazol-1-ylmethyl)-5H-pyrimidin-5-ide;iridium(3+);4-(pyrazol-1-ylmethyl)-6-(2H-pyrrol-2-id-1-ylmethyl)-5H-pyrimidin-5-ide (CID 59685687) is 4,6-bis(pyrazol-1-ylmethyl)-5H-pyrimidin-5-ide;iridium(3+);4-(pyrazol-1-ylmethyl)-6-(2H-pyrrol-2-id-1-ylmethyl)-5H-pyrimidin-5-ide.
What is the SMILES notation for 4,6-bis(pyrazol-1-ylmethyl)-5H-pyrimidin-5-ide;iridium(3+);4-(pyrazol-1-ylmethyl)-6-(2H-pyrrol-2-id-1-ylmethyl)-5H-pyrimidin-5-ide?
The canonical SMILES for 4,6-bis(pyrazol-1-ylmethyl)-5H-pyrimidin-5-ide;iridium(3+);4-(pyrazol-1-ylmethyl)-6-(2H-pyrrol-2-id-1-ylmethyl)-5H-pyrimidin-5-ide is [Ir+3].[c-]1c(Cn2[c-]ccc2)ncnc1Cn1cccn1.[c-]1c(Cn2cccn2)ncnc1Cn1cccn1.
What is the InChIKey of 4,6-bis(pyrazol-1-ylmethyl)-5H-pyrimidin-5-ide;iridium(3+);4-(pyrazol-1-ylmethyl)-6-(2H-pyrrol-2-id-1-ylmethyl)-5H-pyrimidin-5-ide?
The InChIKey is HELYFMRESBLIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5.C12H11N6.Ir/c1-2-6-17(5-1)9-12-8-13(15-11-14-12)10-18-7-3-4-16-18;1-3-15-17(5-1)8-11-7-12(14-10-13-11)9-18-6-2-4-16-18;/h1-5,7,11H,9-10H2;1-6,10H,8-9H2;/q-2;-1;+3.
What are the key properties of 4,6-bis(pyrazol-1-ylmethyl)-5H-pyrimidin-5-ide;iridium(3+);4-(pyrazol-1-ylmethyl)-6-(2H-pyrrol-2-id-1-ylmethyl)-5H-pyrimidin-5-ide?
4,6-bis(pyrazol-1-ylmethyl)-5H-pyrimidin-5-ide;iridium(3+);4-(pyrazol-1-ylmethyl)-6-(2H-pyrrol-2-id-1-ylmethyl)-5H-pyrimidin-5-ide has a molecular weight of 668.75 g/mol, XLogP of 1.94, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(pyrazol-1-ylmethyl)-5H-pyrimidin-5-ide;iridium(3+);4-(pyrazol-1-ylmethyl)-6-(2H-pyrrol-2-id-1-ylmethyl)-5H-pyrimidin-5-ide is sourced from PubChem (CID 59685687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).