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)

C51H52IrN10O7S3-2 — CID 157417389

IUPACiridium;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)
SMILESO=C(CCCC(=O)NC(CS(=O)(=O)O)C(=O)NCCCCC(=O)NCCSSc1ccccn1)Cc1ccnc2c1ccc1cccnc12.[Ir].[c-]1ccccc1-n1cccn1.[c-]1ccccc1-n1cccn1
InChIInChI=1S/C33H38N6O7S3.2C9H7N2.Ir/c40-25(21-24-14-18-37-32-26(24)13-12-23-7-6-17-36-31(23)32)8-5-10-29(42)39-27(22-49(44,45)46)33(43)38-16-3-1-9-28(41)34-19-20-47-48-30-11-2-4-15-35-30;2*1-2-5-9(6-3-1)11-8-4-7-10-11;/h2,4,6-7,11-15,17-18,27H,1,3,5,8-10,16,19-22H2,(H,34,41)(H,38,43)(H,39,42)(H,44,45,46);2*1-5,7-8H;/q;2*-1;
InChIKeyDZRAHUNHWIHFAU-UHFFFAOYSA-N
MW1205.46 g/mol
LogP7.02
Rot. Bonds22

About 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)

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) (PubChem CID 157417389) has the molecular formula C51H52IrN10O7S3-2 and a molecular weight of 1205.46 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Nameiridium;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)
PubChem CID157417389
Molecular FormulaC51H52IrN10O7S3-2
Molecular Weight1205.46 g/mol
Exact Mass1205.28
IUPAC Nameiridium;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)
SMILESO=C(CCCC(=O)NC(CS(=O)(=O)O)C(=O)NCCCCC(=O)NCCSSc1ccccn1)Cc1ccnc2c1ccc1cccnc12.[Ir].[c-]1ccccc1-n1cccn1.[c-]1ccccc1-n1cccn1
InChIInChI=1S/C33H38N6O7S3.2C9H7N2.Ir/c40-25(21-24-14-18-37-32-26(24)13-12-23-7-6-17-36-31(23)32)8-5-10-29(42)39-27(22-49(44,45)46)33(43)38-16-3-1-9-28(41)34-19-20-47-48-30-11-2-4-15-35-30;2*1-2-5-9(6-3-1)11-8-4-7-10-11;/h2,4,6-7,11-15,17-18,27H,1,3,5,8-10,16,19-22H2,(H,34,41)(H,38,43)(H,39,42)(H,44,45,46);2*1-5,7-8H;/q;2*-1;
InChIKeyDZRAHUNHWIHFAU-UHFFFAOYSA-N
XLogP7.02
TPSA233.05 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001205.46
LogP ≤ 57.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

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'}

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Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is O=C(CCCC(=O)NC(CS(=O)(=O)O)C(=O)NCCCCC(=O)NCCSSc1ccccn1)Cc1ccnc2c1ccc1cccnc12.[Ir].[c-]1ccccc1-n1cccn1.[c-]1ccccc1-n1cccn1.
What is the InChIKey of 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)?
The InChIKey is DZRAHUNHWIHFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O7S3.2C9H7N2.Ir/c40-25(21-24-14-18-37-32-26(24)13-12-23-7-6-17-36-31(23)32)8-5-10-29(42)39-27(22-49(44,45)46)33(43)38-16-3-1-9-28(41)34-19-20-47-48-30-11-2-4-15-35-30;2*1-2-5-9(6-3-1)11-8-4-7-10-11;/h2,4,6-7,11-15,17-18,27H,1,3,5,8-10,16,19-22H2,(H,34,41)(H,38,43)(H,39,42)(H,44,45,46);2*1-5,7-8H;/q;2*-1;.
What are the key properties of 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)?
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) has a molecular weight of 1205.46 g/mol, XLogP of 7.02, 22 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 157417389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).