4-[2,6-bis(2H-pyrrol-2-id-1-ylmethyl)-4-pyridinyl]-2-(pyrazol-1-ylmethyl)-6-(2H-pyrrol-2-id-1-ylmethyl)pyridine;iridium;iridium(3+);bis(1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole)

C57H50Ir2N15-2 — CID 59685678

IUPAC4-[2,6-bis(2H-pyrrol-2-id-1-ylmethyl)-4-pyridinyl]-2-(pyrazol-1-ylmethyl)-6-(2H-pyrrol-2-id-1-ylmethyl)pyridine;iridium;iridium(3+);bis(1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole)
SMILES[Ir+3].[Ir].[c-]1c(Cn2cccn2)cccc1Cn1cccn1.[c-]1c(Cn2cccn2)cccc1Cn1cccn1.[c-]1cccn1Cc1cc(-c2cc(Cn3[c-]ccc3)nc(Cn3cccn3)c2)cc(Cn2[c-]ccc2)n1
InChIInChI=1S/C29H24N7.2C14H13N4.2Ir/c1-2-10-33(9-1)20-26-16-24(17-27(31-26)21-34-11-3-4-12-34)25-18-28(22-35-13-5-6-14-35)32-29(19-25)23-36-15-7-8-30-36;2*1-4-13(11-17-8-2-6-15-17)10-14(5-1)12-18-9-3-7-16-18;;/h1-9,11,13,15-19H,20-23H2;2*1-9H,11-12H2;;/q-3;2*-1;;+3
InChIKeyCLXLBDIWKNNBER-UHFFFAOYSA-N
MW1329.57 g/mol
LogP8.29
Rot. Bonds17

About 4-[2,6-bis(2H-pyrrol-2-id-1-ylmethyl)-4-pyridinyl]-2-(pyrazol-1-ylmethyl)-6-(2H-pyrrol-2-id-1-ylmethyl)pyridine;iridium;iridium(3+);bis(1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole)

4-[2,6-bis(2H-pyrrol-2-id-1-ylmethyl)-4-pyridinyl]-2-(pyrazol-1-ylmethyl)-6-(2H-pyrrol-2-id-1-ylmethyl)pyridine;iridium;iridium(3+);bis(1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole) (PubChem CID 59685678) has the molecular formula C57H50Ir2N15-2 and a molecular weight of 1329.57 g/mol. Its IUPAC name is 4-[2,6-bis(2H-pyrrol-2-id-1-ylmethyl)-4-pyridinyl]-2-(pyrazol-1-ylmethyl)-6-(2H-pyrrol-2-id-1-ylmethyl)pyridine;iridium;iridium(3+);bis(1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole).

Molecular Properties

Compound Name4-[2,6-bis(2H-pyrrol-2-id-1-ylmethyl)-4-pyridinyl]-2-(pyrazol-1-ylmethyl)-6-(2H-pyrrol-2-id-1-ylmethyl)pyridine;iridium;iridium(3+);bis(1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole)
PubChem CID59685678
Molecular FormulaC57H50Ir2N15-2
Molecular Weight1329.57 g/mol
Exact Mass1330.36
IUPAC Name4-[2,6-bis(2H-pyrrol-2-id-1-ylmethyl)-4-pyridinyl]-2-(pyrazol-1-ylmethyl)-6-(2H-pyrrol-2-id-1-ylmethyl)pyridine;iridium;iridium(3+);bis(1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole)
SMILES[Ir+3].[Ir].[c-]1c(Cn2cccn2)cccc1Cn1cccn1.[c-]1c(Cn2cccn2)cccc1Cn1cccn1.[c-]1cccn1Cc1cc(-c2cc(Cn3[c-]ccc3)nc(Cn3cccn3)c2)cc(Cn2[c-]ccc2)n1
InChIInChI=1S/C29H24N7.2C14H13N4.2Ir/c1-2-10-33(9-1)20-26-16-24(17-27(31-26)21-34-11-3-4-12-34)25-18-28(22-35-13-5-6-14-35)32-29(19-25)23-36-15-7-8-30-36;2*1-4-13(11-17-8-2-6-15-17)10-14(5-1)12-18-9-3-7-16-18;;/h1-9,11,13,15-19H,20-23H2;2*1-9H,11-12H2;;/q-3;2*-1;;+3
InChIKeyCLXLBDIWKNNBER-UHFFFAOYSA-N
XLogP8.29
TPSA129.67 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001329.57
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 4-[2,6-bis(2H-pyrrol-2-id-1-ylmethyl)-4-pyridinyl]-2-(pyrazol-1-ylmethyl)-6-(2H-pyrrol-2-id-1-ylmethyl)pyridine;iridium;iridium(3+);bis(1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole) with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[2,6-bis(2H-pyrrol-2-id-1-ylmethyl)-4-pyridinyl]-2-(pyrazol-1-ylmethyl)-6-(2H-pyrrol-2-id-1-ylmethyl)pyridine;iridium;iridium(3+);bis(1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole)?
The IUPAC name of 4-[2,6-bis(2H-pyrrol-2-id-1-ylmethyl)-4-pyridinyl]-2-(pyrazol-1-ylmethyl)-6-(2H-pyrrol-2-id-1-ylmethyl)pyridine;iridium;iridium(3+);bis(1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole) (CID 59685678) is 4-[2,6-bis(2H-pyrrol-2-id-1-ylmethyl)-4-pyridinyl]-2-(pyrazol-1-ylmethyl)-6-(2H-pyrrol-2-id-1-ylmethyl)pyridine;iridium;iridium(3+);bis(1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole).
What is the SMILES notation for 4-[2,6-bis(2H-pyrrol-2-id-1-ylmethyl)-4-pyridinyl]-2-(pyrazol-1-ylmethyl)-6-(2H-pyrrol-2-id-1-ylmethyl)pyridine;iridium;iridium(3+);bis(1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole)?
The canonical SMILES for 4-[2,6-bis(2H-pyrrol-2-id-1-ylmethyl)-4-pyridinyl]-2-(pyrazol-1-ylmethyl)-6-(2H-pyrrol-2-id-1-ylmethyl)pyridine;iridium;iridium(3+);bis(1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole) is [Ir+3].[Ir].[c-]1c(Cn2cccn2)cccc1Cn1cccn1.[c-]1c(Cn2cccn2)cccc1Cn1cccn1.[c-]1cccn1Cc1cc(-c2cc(Cn3[c-]ccc3)nc(Cn3cccn3)c2)cc(Cn2[c-]ccc2)n1.
What is the InChIKey of 4-[2,6-bis(2H-pyrrol-2-id-1-ylmethyl)-4-pyridinyl]-2-(pyrazol-1-ylmethyl)-6-(2H-pyrrol-2-id-1-ylmethyl)pyridine;iridium;iridium(3+);bis(1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole)?
The InChIKey is CLXLBDIWKNNBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N7.2C14H13N4.2Ir/c1-2-10-33(9-1)20-26-16-24(17-27(31-26)21-34-11-3-4-12-34)25-18-28(22-35-13-5-6-14-35)32-29(19-25)23-36-15-7-8-30-36;2*1-4-13(11-17-8-2-6-15-17)10-14(5-1)12-18-9-3-7-16-18;;/h1-9,11,13,15-19H,20-23H2;2*1-9H,11-12H2;;/q-3;2*-1;;+3.
What are the key properties of 4-[2,6-bis(2H-pyrrol-2-id-1-ylmethyl)-4-pyridinyl]-2-(pyrazol-1-ylmethyl)-6-(2H-pyrrol-2-id-1-ylmethyl)pyridine;iridium;iridium(3+);bis(1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole)?
4-[2,6-bis(2H-pyrrol-2-id-1-ylmethyl)-4-pyridinyl]-2-(pyrazol-1-ylmethyl)-6-(2H-pyrrol-2-id-1-ylmethyl)pyridine;iridium;iridium(3+);bis(1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole) has a molecular weight of 1329.57 g/mol, XLogP of 8.29, 17 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-bis(2H-pyrrol-2-id-1-ylmethyl)-4-pyridinyl]-2-(pyrazol-1-ylmethyl)-6-(2H-pyrrol-2-id-1-ylmethyl)pyridine;iridium;iridium(3+);bis(1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole) is sourced from PubChem (CID 59685678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).