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)

C55H54IrN9O10S-3 — CID 59523611

About 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)

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) (PubChem CID 59523611) has the molecular formula C55H54IrN9O10S-3 and a molecular weight of 1225.37 g/mol. Its IUPAC name is 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).

Molecular Properties

• Compound Name: 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)
• PubChem CID: 59523611
• Molecular Formula: C55H54IrN9O10S-3
• Molecular Weight: 1225.37 g/mol
• Exact Mass: 1225.34
• IUPAC Name: 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)
• SMILES: O=C(CCCCNC(=O)C(CS(=O)(=O)[O-])NC(=O)CCCC(=O)Nc1cc2cccnc2c2ncccc12)NCCOCCN1C(=O)C=CC1=O.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C33H39N7O10S.2C11H8N.Ir/c41-26(34-16-18-50-19-17-40-29(44)11-12-30(40)45)8-1-2-13-37-33(46)25(21-51(47,48)49)39-28(43)10-3-9-27(42)38-24-20-22-6-4-14-35-31(22)32-23(24)7-5-15-36-32;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-7,11-12,14-15,20,25H,1-3,8-10,13,16-19,21H2,(H,34,41)(H,37,46)(H,38,42)(H,39,43)(H,47,48,49);2*1-6,8-9H;/q;2*-1;/p-1
• InChIKey: GIZHNWPKTKODRD-UHFFFAOYSA-M
• XLogP: 5.36
• TPSA: 271.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1225.37
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	4
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': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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)?

The IUPAC name of 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) is 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).

What is the SMILES notation for 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)?

The canonical SMILES for 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) is O=C(CCCCNC(=O)C(CS(=O)(=O)[O-])NC(=O)CCCC(=O)Nc1cc2cccnc2c2ncccc12)NCCOCCN1C(=O)C=CC1=O.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 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)?

The InChIKey is GIZHNWPKTKODRD-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H39N7O10S.2C11H8N.Ir/c41-26(34-16-18-50-19-17-40-29(44)11-12-30(40)45)8-1-2-13-37-33(46)25(21-51(47,48)49)39-28(43)10-3-9-27(42)38-24-20-22-6-4-14-35-31(22)32-23(24)7-5-15-36-32;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-7,11-12,14-15,20,25H,1-3,8-10,13,16-19,21H2,(H,34,41)(H,37,46)(H,38,42)(H,39,43)(H,47,48,49);2*1-6,8-9H;/q;2*-1;/p-1.

What are the key properties of 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)?

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) has a molecular weight of 1225.37 g/mol, XLogP of 5.36, 22 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 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) is sourced from PubChem (CID 59523611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).