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

C31H30IrN7 — CID 59685626

About 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

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 (PubChem CID 59685626) has the molecular formula C31H30IrN7 and a molecular weight of 692.85 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 59685626
• Molecular Formula: C31H30IrN7
• Molecular Weight: 692.85 g/mol
• Exact Mass: 693.22
• IUPAC Name: 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
• SMILES: Cc1cc(Cn2[c-]ccc2)[c-]c(Cn2cccn2)c1.Cc1cc(Cn2cccn2)[c-]c(Cn2cccn2)c1.[Ir+3]
• InChI: InChI=1S/C16H15N3.C15H15N4.Ir/c1-14-9-15(12-18-6-2-3-7-18)11-16(10-14)13-19-8-4-5-17-19;1-13-8-14(11-18-6-2-4-16-18)10-15(9-13)12-19-7-3-5-17-19;/h2-6,8-10H,12-13H2,1H3;2-9H,11-12H2,1H3;/q-2;-1;+3
• InChIKey: QQSYLHINSGJICU-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 58.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.85
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cc(Cn2[c-]ccc2)[c-]c(Cn2cccn2)c1.Cc1cc(Cn2cccn2)[c-]c(Cn2cccn2)c1.[Ir+3].

What is the InChIKey of 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?

The InChIKey is QQSYLHINSGJICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3.C15H15N4.Ir/c1-14-9-15(12-18-6-2-3-7-18)11-16(10-14)13-19-8-4-5-17-19;1-13-8-14(11-18-6-2-4-16-18)10-15(9-13)12-19-7-3-5-17-19;/h2-6,8-10H,12-13H2,1H3;2-9H,11-12H2,1H3;/q-2;-1;+3.

What are the key properties of 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?

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 has a molecular weight of 692.85 g/mol, XLogP of 4.97, 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-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 is sourced from PubChem (CID 59685626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).