iridium;2-(4-methyl-2-pyridinyl)-N-[3-methylsulfonyl-1-oxo-1-[[5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentyl]amino]propan-2-yl]pyridine-4-carboxamide;bis(1-phenylpyrazole)

C46H48IrN10O5S3-2 — CID 158557139

About iridium;2-(4-methyl-2-pyridinyl)-N-[3-methylsulfonyl-1-oxo-1-[[5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentyl]amino]propan-2-yl]pyridine-4-carboxamide;bis(1-phenylpyrazole)

iridium;2-(4-methyl-2-pyridinyl)-N-[3-methylsulfonyl-1-oxo-1-[[5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentyl]amino]propan-2-yl]pyridine-4-carboxamide;bis(1-phenylpyrazole) (PubChem CID 158557139) has the molecular formula C46H48IrN10O5S3-2 and a molecular weight of 1109.37 g/mol. Its IUPAC name is iridium;2-(4-methyl-2-pyridinyl)-N-[3-methylsulfonyl-1-oxo-1-[[5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentyl]amino]propan-2-yl]pyridine-4-carboxamide;bis(1-phenylpyrazole).

Molecular Properties

• Compound Name: iridium;2-(4-methyl-2-pyridinyl)-N-[3-methylsulfonyl-1-oxo-1-[[5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentyl]amino]propan-2-yl]pyridine-4-carboxamide;bis(1-phenylpyrazole)
• PubChem CID: 158557139
• Molecular Formula: C46H48IrN10O5S3-2
• Molecular Weight: 1109.37 g/mol
• Exact Mass: 1109.26
• IUPAC Name: iridium;2-(4-methyl-2-pyridinyl)-N-[3-methylsulfonyl-1-oxo-1-[[5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentyl]amino]propan-2-yl]pyridine-4-carboxamide;bis(1-phenylpyrazole)
• SMILES: Cc1ccnc(-c2cc(C(=O)NC(CS(C)(=O)=O)C(=O)NCCCCC(=O)NCCSSc3ccccn3)ccn2)c1.[Ir].[c-]1ccccc1-n1cccn1.[c-]1ccccc1-n1cccn1
• InChI: InChI=1S/C28H34N6O5S3.2C9H7N2.Ir/c1-20-9-13-29-22(17-20)23-18-21(10-14-30-23)27(36)34-24(19-42(2,38)39)28(37)33-12-5-3-7-25(35)31-15-16-40-41-26-8-4-6-11-32-26;2*1-2-5-9(6-3-1)11-8-4-7-10-11;/h4,6,8-11,13-14,17-18,24H,3,5,7,12,15-16,19H2,1-2H3,(H,31,35)(H,33,37)(H,34,36);2*1-5,7-8H;/q;2*-1
• InChIKey: YGAJBJADNRQMDH-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 195.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1109.37
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iridium;2-(4-methyl-2-pyridinyl)-N-[3-methylsulfonyl-1-oxo-1-[[5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentyl]amino]propan-2-yl]pyridine-4-carboxamide;bis(1-phenylpyrazole)?

The IUPAC name of iridium;2-(4-methyl-2-pyridinyl)-N-[3-methylsulfonyl-1-oxo-1-[[5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentyl]amino]propan-2-yl]pyridine-4-carboxamide;bis(1-phenylpyrazole) (CID 158557139) is iridium;2-(4-methyl-2-pyridinyl)-N-[3-methylsulfonyl-1-oxo-1-[[5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentyl]amino]propan-2-yl]pyridine-4-carboxamide;bis(1-phenylpyrazole).

What is the SMILES notation for iridium;2-(4-methyl-2-pyridinyl)-N-[3-methylsulfonyl-1-oxo-1-[[5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentyl]amino]propan-2-yl]pyridine-4-carboxamide;bis(1-phenylpyrazole)?

The canonical SMILES for iridium;2-(4-methyl-2-pyridinyl)-N-[3-methylsulfonyl-1-oxo-1-[[5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentyl]amino]propan-2-yl]pyridine-4-carboxamide;bis(1-phenylpyrazole) is Cc1ccnc(-c2cc(C(=O)NC(CS(C)(=O)=O)C(=O)NCCCCC(=O)NCCSSc3ccccn3)ccn2)c1.[Ir].[c-]1ccccc1-n1cccn1.[c-]1ccccc1-n1cccn1.

What is the InChIKey of iridium;2-(4-methyl-2-pyridinyl)-N-[3-methylsulfonyl-1-oxo-1-[[5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentyl]amino]propan-2-yl]pyridine-4-carboxamide;bis(1-phenylpyrazole)?

The InChIKey is YGAJBJADNRQMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O5S3.2C9H7N2.Ir/c1-20-9-13-29-22(17-20)23-18-21(10-14-30-23)27(36)34-24(19-42(2,38)39)28(37)33-12-5-3-7-25(35)31-15-16-40-41-26-8-4-6-11-32-26;2*1-2-5-9(6-3-1)11-8-4-7-10-11;/h4,6,8-11,13-14,17-18,24H,3,5,7,12,15-16,19H2,1-2H3,(H,31,35)(H,33,37)(H,34,36);2*1-5,7-8H;/q;2*-1;.

What are the key properties of iridium;2-(4-methyl-2-pyridinyl)-N-[3-methylsulfonyl-1-oxo-1-[[5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentyl]amino]propan-2-yl]pyridine-4-carboxamide;bis(1-phenylpyrazole)?

iridium;2-(4-methyl-2-pyridinyl)-N-[3-methylsulfonyl-1-oxo-1-[[5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentyl]amino]propan-2-yl]pyridine-4-carboxamide;bis(1-phenylpyrazole) has a molecular weight of 1109.37 g/mol, XLogP of 6.18, 18 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;2-(4-methyl-2-pyridinyl)-N-[3-methylsulfonyl-1-oxo-1-[[5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentyl]amino]propan-2-yl]pyridine-4-carboxamide;bis(1-phenylpyrazole) is sourced from PubChem (CID 158557139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).