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

C33H28IrN9 — CID 59685689

IUPAC1,3-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
SMILES[Ir+3].[c-]1c(Cn2cccn2)c2ccccn2c1Cn1[c-]ccc1.[c-]1c(Cn2cccn2)c2ccccn2c1Cn1cccn1
InChIInChI=1S/C17H14N4.C16H14N5.Ir/c1-2-11-21-16(14-19-8-3-4-9-19)12-15(17(21)6-1)13-20-10-5-7-18-20;1-2-10-21-15(13-20-9-4-7-18-20)11-14(16(21)5-1)12-19-8-3-6-17-19;/h1-8,10-11H,13-14H2;1-10H,12-13H2;/q-2;-1;+3
InChIKeyCRVSXZXNWWJHKW-UHFFFAOYSA-N
MW742.87 g/mol
LogP4.86
Rot. Bonds8

About 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

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 (PubChem CID 59685689) has the molecular formula C33H28IrN9 and a molecular weight of 742.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,3-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
PubChem CID59685689
Molecular FormulaC33H28IrN9
Molecular Weight742.87 g/mol
Exact Mass743.21
IUPAC Name1,3-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
SMILES[Ir+3].[c-]1c(Cn2cccn2)c2ccccn2c1Cn1[c-]ccc1.[c-]1c(Cn2cccn2)c2ccccn2c1Cn1cccn1
InChIInChI=1S/C17H14N4.C16H14N5.Ir/c1-2-11-21-16(14-19-8-3-4-9-19)12-15(17(21)6-1)13-20-10-5-7-18-20;1-2-10-21-15(13-20-9-4-7-18-20)11-14(16(21)5-1)12-19-8-3-6-17-19;/h1-8,10-11H,13-14H2;1-10H,12-13H2;/q-2;-1;+3
InChIKeyCRVSXZXNWWJHKW-UHFFFAOYSA-N
XLogP4.86
TPSA67.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500742.87
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [Ir+3].[c-]1c(Cn2cccn2)c2ccccn2c1Cn1[c-]ccc1.[c-]1c(Cn2cccn2)c2ccccn2c1Cn1cccn1.
What is the InChIKey of 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?
The InChIKey is CRVSXZXNWWJHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4.C16H14N5.Ir/c1-2-11-21-16(14-19-8-3-4-9-19)12-15(17(21)6-1)13-20-10-5-7-18-20;1-2-10-21-15(13-20-9-4-7-18-20)11-14(16(21)5-1)12-19-8-3-6-17-19;/h1-8,10-11H,13-14H2;1-10H,12-13H2;/q-2;-1;+3.
What are the key properties of 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?
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 has a molecular weight of 742.87 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59685689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).