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)

C50H50IrN11O6S3-3 — CID 59523267

IUPACiridium;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)
SMILESO=C(CCCCNC(=O)C(CS(=O)(=O)[O-])NC(=O)C1CCCN1c1ccnc2c1ccc1cccnc12)NCCSSc1ccccn1.[Ir].[c-]1ccccc1-n1cccn1.[c-]1ccccc1-n1cccn1
InChIInChI=1S/C32H37N7O6S3.2C9H7N2.Ir/c40-27(33-18-20-46-47-28-10-2-4-14-34-28)9-1-3-15-37-31(41)24(21-48(43,44)45)38-32(42)26-8-6-19-39(26)25-13-17-36-30-23(25)12-11-22-7-5-16-35-29(22)30;2*1-2-5-9(6-3-1)11-8-4-7-10-11;/h2,4-5,7,10-14,16-17,24,26H,1,3,6,8-9,15,18-21H2,(H,33,40)(H,37,41)(H,38,42)(H,43,44,45);2*1-5,7-8H;/q;2*-1;/p-1
InChIKeyTVNRCOHAFRGPTI-UHFFFAOYSA-M
MW1189.44 g/mol
LogP6.36
Rot. Bonds18

About 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)

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) (PubChem CID 59523267) has the molecular formula C50H50IrN11O6S3-3 and a molecular weight of 1189.44 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Nameiridium;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)
PubChem CID59523267
Molecular FormulaC50H50IrN11O6S3-3
Molecular Weight1189.44 g/mol
Exact Mass1189.28
IUPAC Nameiridium;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)
SMILESO=C(CCCCNC(=O)C(CS(=O)(=O)[O-])NC(=O)C1CCCN1c1ccnc2c1ccc1cccnc12)NCCSSc1ccccn1.[Ir].[c-]1ccccc1-n1cccn1.[c-]1ccccc1-n1cccn1
InChIInChI=1S/C32H37N7O6S3.2C9H7N2.Ir/c40-27(33-18-20-46-47-28-10-2-4-14-34-28)9-1-3-15-37-31(41)24(21-48(43,44)45)38-32(42)26-8-6-19-39(26)25-13-17-36-30-23(25)12-11-22-7-5-16-35-29(22)30;2*1-2-5-9(6-3-1)11-8-4-7-10-11;/h2,4-5,7,10-14,16-17,24,26H,1,3,6,8-9,15,18-21H2,(H,33,40)(H,37,41)(H,38,42)(H,43,44,45);2*1-5,7-8H;/q;2*-1;/p-1
InChIKeyTVNRCOHAFRGPTI-UHFFFAOYSA-M
XLogP6.36
TPSA222.05 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001189.44
LogP ≤ 56.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 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) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is O=C(CCCCNC(=O)C(CS(=O)(=O)[O-])NC(=O)C1CCCN1c1ccnc2c1ccc1cccnc12)NCCSSc1ccccn1.[Ir].[c-]1ccccc1-n1cccn1.[c-]1ccccc1-n1cccn1.
What is the InChIKey of 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)?
The InChIKey is TVNRCOHAFRGPTI-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H37N7O6S3.2C9H7N2.Ir/c40-27(33-18-20-46-47-28-10-2-4-14-34-28)9-1-3-15-37-31(41)24(21-48(43,44)45)38-32(42)26-8-6-19-39(26)25-13-17-36-30-23(25)12-11-22-7-5-16-35-29(22)30;2*1-2-5-9(6-3-1)11-8-4-7-10-11;/h2,4-5,7,10-14,16-17,24,26H,1,3,6,8-9,15,18-21H2,(H,33,40)(H,37,41)(H,38,42)(H,43,44,45);2*1-5,7-8H;/q;2*-1;/p-1.
What are the key properties of 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)?
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) has a molecular weight of 1189.44 g/mol, XLogP of 6.36, 18 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 59523267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).