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

C61H56Ir2N14 — CID 59685600

IUPAC4-[2-[2,6-bis(2H-pyrrol-2-id-1-ylmethyl)-4-pyridinyl]propan-2-yl]-2,6-bis(2H-pyrrol-2-id-1-ylmethyl)pyridine;bis(iridium(3+));bis(1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole)
SMILESCC(C)(c1cc(Cn2[c-]ccc2)nc(Cn2[c-]ccc2)c1)c1cc(Cn2[c-]ccc2)nc(Cn2[c-]ccc2)c1.[Ir+3].[Ir+3].[c-]1c(Cn2cccn2)cccc1Cn1cccn1.[c-]1c(Cn2cccn2)cccc1Cn1cccn1
InChIInChI=1S/C33H30N6.2C14H13N4.2Ir/c1-33(2,27-19-29(23-36-11-3-4-12-36)34-30(20-27)24-37-13-5-6-14-37)28-21-31(25-38-15-7-8-16-38)35-32(22-28)26-39-17-9-10-18-39;2*1-4-13(11-17-8-2-6-15-17)10-14(5-1)12-18-9-3-7-16-18;;/h3-11,13,15,17,19-22H,23-26H2,1-2H3;2*1-9H,11-12H2;;/q-4;2*-1;2*+3
InChIKeyIYNWCLIIGUTQNJ-UHFFFAOYSA-N
MW1369.65 g/mol
LogP9.35
Rot. Bonds18

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

4-[2-[2,6-bis(2H-pyrrol-2-id-1-ylmethyl)-4-pyridinyl]propan-2-yl]-2,6-bis(2H-pyrrol-2-id-1-ylmethyl)pyridine;bis(iridium(3+));bis(1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole) (PubChem CID 59685600) has the molecular formula C61H56Ir2N14 and a molecular weight of 1369.65 g/mol. Its IUPAC name is 4-[2-[2,6-bis(2H-pyrrol-2-id-1-ylmethyl)-4-pyridinyl]propan-2-yl]-2,6-bis(2H-pyrrol-2-id-1-ylmethyl)pyridine;bis(iridium(3+));bis(1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole).

Molecular Properties

Compound Name4-[2-[2,6-bis(2H-pyrrol-2-id-1-ylmethyl)-4-pyridinyl]propan-2-yl]-2,6-bis(2H-pyrrol-2-id-1-ylmethyl)pyridine;bis(iridium(3+));bis(1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole)
PubChem CID59685600
Molecular FormulaC61H56Ir2N14
Molecular Weight1369.65 g/mol
Exact Mass1370.41
IUPAC Name4-[2-[2,6-bis(2H-pyrrol-2-id-1-ylmethyl)-4-pyridinyl]propan-2-yl]-2,6-bis(2H-pyrrol-2-id-1-ylmethyl)pyridine;bis(iridium(3+));bis(1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole)
SMILESCC(C)(c1cc(Cn2[c-]ccc2)nc(Cn2[c-]ccc2)c1)c1cc(Cn2[c-]ccc2)nc(Cn2[c-]ccc2)c1.[Ir+3].[Ir+3].[c-]1c(Cn2cccn2)cccc1Cn1cccn1.[c-]1c(Cn2cccn2)cccc1Cn1cccn1
InChIInChI=1S/C33H30N6.2C14H13N4.2Ir/c1-33(2,27-19-29(23-36-11-3-4-12-36)34-30(20-27)24-37-13-5-6-14-37)28-21-31(25-38-15-7-8-16-38)35-32(22-28)26-39-17-9-10-18-39;2*1-4-13(11-17-8-2-6-15-17)10-14(5-1)12-18-9-3-7-16-18;;/h3-11,13,15,17,19-22H,23-26H2,1-2H3;2*1-9H,11-12H2;;/q-4;2*-1;2*+3
InChIKeyIYNWCLIIGUTQNJ-UHFFFAOYSA-N
XLogP9.35
TPSA116.78 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001369.65
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2,6-bis(2H-pyrrol-2-id-1-ylmethyl)-4-pyridinyl]propan-2-yl]-2,6-bis(2H-pyrrol-2-id-1-ylmethyl)pyridine;bis(iridium(3+));bis(1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole)?
The IUPAC name of 4-[2-[2,6-bis(2H-pyrrol-2-id-1-ylmethyl)-4-pyridinyl]propan-2-yl]-2,6-bis(2H-pyrrol-2-id-1-ylmethyl)pyridine;bis(iridium(3+));bis(1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole) (CID 59685600) is 4-[2-[2,6-bis(2H-pyrrol-2-id-1-ylmethyl)-4-pyridinyl]propan-2-yl]-2,6-bis(2H-pyrrol-2-id-1-ylmethyl)pyridine;bis(iridium(3+));bis(1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole).
What is the SMILES notation for 4-[2-[2,6-bis(2H-pyrrol-2-id-1-ylmethyl)-4-pyridinyl]propan-2-yl]-2,6-bis(2H-pyrrol-2-id-1-ylmethyl)pyridine;bis(iridium(3+));bis(1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole)?
The canonical SMILES for 4-[2-[2,6-bis(2H-pyrrol-2-id-1-ylmethyl)-4-pyridinyl]propan-2-yl]-2,6-bis(2H-pyrrol-2-id-1-ylmethyl)pyridine;bis(iridium(3+));bis(1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole) is CC(C)(c1cc(Cn2[c-]ccc2)nc(Cn2[c-]ccc2)c1)c1cc(Cn2[c-]ccc2)nc(Cn2[c-]ccc2)c1.[Ir+3].[Ir+3].[c-]1c(Cn2cccn2)cccc1Cn1cccn1.[c-]1c(Cn2cccn2)cccc1Cn1cccn1.
What is the InChIKey of 4-[2-[2,6-bis(2H-pyrrol-2-id-1-ylmethyl)-4-pyridinyl]propan-2-yl]-2,6-bis(2H-pyrrol-2-id-1-ylmethyl)pyridine;bis(iridium(3+));bis(1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole)?
The InChIKey is IYNWCLIIGUTQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N6.2C14H13N4.2Ir/c1-33(2,27-19-29(23-36-11-3-4-12-36)34-30(20-27)24-37-13-5-6-14-37)28-21-31(25-38-15-7-8-16-38)35-32(22-28)26-39-17-9-10-18-39;2*1-4-13(11-17-8-2-6-15-17)10-14(5-1)12-18-9-3-7-16-18;;/h3-11,13,15,17,19-22H,23-26H2,1-2H3;2*1-9H,11-12H2;;/q-4;2*-1;2*+3.
What are the key properties of 4-[2-[2,6-bis(2H-pyrrol-2-id-1-ylmethyl)-4-pyridinyl]propan-2-yl]-2,6-bis(2H-pyrrol-2-id-1-ylmethyl)pyridine;bis(iridium(3+));bis(1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole)?
4-[2-[2,6-bis(2H-pyrrol-2-id-1-ylmethyl)-4-pyridinyl]propan-2-yl]-2,6-bis(2H-pyrrol-2-id-1-ylmethyl)pyridine;bis(iridium(3+));bis(1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole) has a molecular weight of 1369.65 g/mol, XLogP of 9.35, 18 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2,6-bis(2H-pyrrol-2-id-1-ylmethyl)-4-pyridinyl]propan-2-yl]-2,6-bis(2H-pyrrol-2-id-1-ylmethyl)pyridine;bis(iridium(3+));bis(1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole) is sourced from PubChem (CID 59685600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).