iridium(3+);1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole;1-[[3-(2H-pyrrol-2-id-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole

C29H26IrN7 — CID 59685709

IUPACiridium(3+);1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole;1-[[3-(2H-pyrrol-2-id-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole
SMILES[Ir+3].[c-]1c(Cn2[c-]ccc2)cccc1Cn1cccn1.[c-]1c(Cn2cccn2)cccc1Cn1cccn1
InChIInChI=1S/C15H13N3.C14H13N4.Ir/c1-2-9-17(8-1)12-14-5-3-6-15(11-14)13-18-10-4-7-16-18;1-4-13(11-17-8-2-6-15-17)10-14(5-1)12-18-9-3-7-16-18;/h1-8,10H,12-13H2;1-9H,11-12H2;/q-2;-1;+3
InChIKeyJCUORWLWFCRFCD-UHFFFAOYSA-N
MW664.79 g/mol
LogP4.36
Rot. Bonds8

About iridium(3+);1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole;1-[[3-(2H-pyrrol-2-id-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole

iridium(3+);1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole;1-[[3-(2H-pyrrol-2-id-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole (PubChem CID 59685709) has the molecular formula C29H26IrN7 and a molecular weight of 664.79 g/mol. Its IUPAC name is iridium(3+);1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole;1-[[3-(2H-pyrrol-2-id-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole.

Molecular Properties

Compound Nameiridium(3+);1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole;1-[[3-(2H-pyrrol-2-id-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole
PubChem CID59685709
Molecular FormulaC29H26IrN7
Molecular Weight664.79 g/mol
Exact Mass665.19
IUPAC Nameiridium(3+);1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole;1-[[3-(2H-pyrrol-2-id-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole
SMILES[Ir+3].[c-]1c(Cn2[c-]ccc2)cccc1Cn1cccn1.[c-]1c(Cn2cccn2)cccc1Cn1cccn1
InChIInChI=1S/C15H13N3.C14H13N4.Ir/c1-2-9-17(8-1)12-14-5-3-6-15(11-14)13-18-10-4-7-16-18;1-4-13(11-17-8-2-6-15-17)10-14(5-1)12-18-9-3-7-16-18;/h1-8,10H,12-13H2;1-9H,11-12H2;/q-2;-1;+3
InChIKeyJCUORWLWFCRFCD-UHFFFAOYSA-N
XLogP4.36
TPSA58.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.79
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze iridium(3+);1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole;1-[[3-(2H-pyrrol-2-id-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole with MolForge

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Related Compounds

iridium(3+);1-[[2-(pyrazol-1-ylmethyl)-3H-furan-3-id-4-yl]methyl]pyrazole;1-[[2-(2H-pyrrol-2-id-1-ylmethyl)-3H-furan-3-id-4-yl]methyl]pyrazole
CID 59685613
iridium(3+);1-[[3-methyl-5-(pyrazol-1-ylmethyl)benzene-6-id-1-yl]methyl]pyrazole;1-[[3-methyl-5-(2H-pyrrol-2-id-1-ylmethyl)benzene-6-id-1-yl]methyl]pyrazole
CID 59685626
3,5-bis(pyrazol-1-ylmethyl)-4H-pyridin-4-ide;3-(pyrazol-1-ylmethyl)-5-(2H-pyrrol-2-id-1-ylmethyl)-4H-pyridin-4-ide;rhodium(3+)
CID 59685635
iridium(3+);1-[[1-methyl-2-(pyrazol-1-ylmethyl)-3H-pyrrol-3-id-4-yl]methyl]pyrazole;1-[[1-methyl-2-(2H-pyrrol-2-id-1-ylmethyl)-3H-pyrrol-3-id-4-yl]methyl]pyrazole
CID 59685649
Chloroplatinum(1+);1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole
CID 59685664
iridium(3+);1-[2-[1-methyl-2-(2-pyrazol-1-ylpropan-2-yl)-3H-pyrrol-3-id-4-yl]propan-2-yl]pyrazole;1-[2-[1-methyl-4-[2-(2H-pyrrol-2-id-1-yl)propan-2-yl]-3H-pyrrol-3-id-2-yl]propan-2-yl]pyrazole
CID 59685676
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
1,3-bis(pyrazol-1-ylmethyl)-2H-indolizin-2-ide;iridium(3+);1-(pyrazol-1-ylmethyl)-3-(2H-pyrrol-2-id-1-ylmethyl)-2H-indolizin-2-ide
CID 59685689
3,5-bis(pyrazol-1-ylmethyl)-4H-pyridin-4-ide;iridium(3+);3-(pyrazol-1-ylmethyl)-5-(2H-pyrrol-2-id-1-ylmethyl)-4H-pyridin-4-ide
CID 59685717

Frequently Asked Questions

What is the IUPAC name of iridium(3+);1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole;1-[[3-(2H-pyrrol-2-id-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole?
The IUPAC name of iridium(3+);1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole;1-[[3-(2H-pyrrol-2-id-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole (CID 59685709) is iridium(3+);1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole;1-[[3-(2H-pyrrol-2-id-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole.
What is the SMILES notation for iridium(3+);1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole;1-[[3-(2H-pyrrol-2-id-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole?
The canonical SMILES for iridium(3+);1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole;1-[[3-(2H-pyrrol-2-id-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole is [Ir+3].[c-]1c(Cn2[c-]ccc2)cccc1Cn1cccn1.[c-]1c(Cn2cccn2)cccc1Cn1cccn1.
What is the InChIKey of iridium(3+);1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole;1-[[3-(2H-pyrrol-2-id-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole?
The InChIKey is JCUORWLWFCRFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3.C14H13N4.Ir/c1-2-9-17(8-1)12-14-5-3-6-15(11-14)13-18-10-4-7-16-18;1-4-13(11-17-8-2-6-15-17)10-14(5-1)12-18-9-3-7-16-18;/h1-8,10H,12-13H2;1-9H,11-12H2;/q-2;-1;+3.
What are the key properties of iridium(3+);1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole;1-[[3-(2H-pyrrol-2-id-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole?
iridium(3+);1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole;1-[[3-(2H-pyrrol-2-id-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole has a molecular weight of 664.79 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole;1-[[3-(2H-pyrrol-2-id-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole is sourced from PubChem (CID 59685709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).