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(2-phenylpyridine)

C50H50IrN8O5S3-2 — CID 160611687

IUPACiridium;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(2-phenylpyridine)
SMILESCc1ccnc(-c2cc(C(=O)NC(CS(C)(=O)=O)C(=O)NCCCCC(=O)NCCSSc3ccccn3)ccn2)c1.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C28H34N6O5S3.2C11H8N.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*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/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*1-6,8-9H;/q;2*-1;
InChIKeyZLFHYZJJUZMYNU-UHFFFAOYSA-N
MW1131.42 g/mol
LogP7.93
Rot. Bonds18

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(2-phenylpyridine)

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(2-phenylpyridine) (PubChem CID 160611687) has the molecular formula C50H50IrN8O5S3-2 and a molecular weight of 1131.42 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(2-phenylpyridine).

Molecular Properties

Compound Nameiridium;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(2-phenylpyridine)
PubChem CID160611687
Molecular FormulaC50H50IrN8O5S3-2
Molecular Weight1131.42 g/mol
Exact Mass1131.27
IUPAC Nameiridium;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(2-phenylpyridine)
SMILESCc1ccnc(-c2cc(C(=O)NC(CS(C)(=O)=O)C(=O)NCCCCC(=O)NCCSSc3ccccn3)ccn2)c1.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C28H34N6O5S3.2C11H8N.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*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/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*1-6,8-9H;/q;2*-1;
InChIKeyZLFHYZJJUZMYNU-UHFFFAOYSA-N
XLogP7.93
TPSA185.89 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001131.42
LogP ≤ 57.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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'}

Analyze 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(2-phenylpyridine) with MolForge

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Related Compounds

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
3-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-2-[[2-(4-methyl-2-pyridinyl)pyridine-4-carbonyl]amino]-3-oxopropane-1-sulfonate;iridium;bis(1-phenylpyrazole)
CID 59523477
iridium;3-oxo-2-[[5-oxo-6-(1,10-phenanthrolin-4-yl)hexanoyl]amino]-3-[[5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentyl]amino]propane-1-sulfonic acid;bis(1-phenylpyrazole)
CID 157417389
iridium;3-oxo-3-[[5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentyl]amino]-2-[[1-(1,10-phenanthrolin-4-yl)pyrrolidine-2-carbonyl]amino]propane-1-sulfonate;bis(1-phenylpyrazole)
CID 59523267
bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);(2,5-dioxopyrrolidin-1-yl) 5-[[2-[[6-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]-5-oxohexanoyl]amino]-3-methylsulfonylpropanoyl]amino]pentanoate;iridium
CID 161299564
2-(methylsulfonylmethyl)-4-oxo-N-[5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentyl]-4-[1-(1,10-phenanthrolin-4-yl)pyrrolidin-2-yl]butanamide
CID 158453684
3-(pyridin-2-yldisulfanyl)-N-[5-[3-(pyridin-2-yldisulfanyl)propanoylamino]pentyl]propanamide
CID 131993683
3-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-3-oxo-2-[[5-oxo-5-(1,10-phenanthrolin-5-ylamino)pentanoyl]amino]propane-1-sulfonate;iridium;bis(2-phenylpyridine)
CID 59523611
6-[2-[2-[2-[[(2S)-1-[2-[2-[2-[[(2S)-1-[2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethylamino]-1-oxo-6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-oxo-6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexanoic acid
CID 58992305
6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoic acid
CID 12795574
N-[6-oxo-8-(pyridin-2-yldisulfanyl)octyl]-3-(pyridin-2-yldisulfanyl)propanamide
CID 58435587
2-fluoro-2-methyl-N-[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]octanamide
CID 135127145

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(2-phenylpyridine)?
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(2-phenylpyridine) (CID 160611687) 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(2-phenylpyridine).
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(2-phenylpyridine)?
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(2-phenylpyridine) is Cc1ccnc(-c2cc(C(=O)NC(CS(C)(=O)=O)C(=O)NCCCCC(=O)NCCSSc3ccccn3)ccn2)c1.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
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(2-phenylpyridine)?
The InChIKey is ZLFHYZJJUZMYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O5S3.2C11H8N.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*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/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*1-6,8-9H;/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(2-phenylpyridine)?
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(2-phenylpyridine) has a molecular weight of 1131.42 g/mol, XLogP of 7.93, 18 rotatable bonds, 3 hydrogen bond donors, and 12 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(2-phenylpyridine) is sourced from PubChem (CID 160611687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).