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)

C46H47IrN10O9S-3 — CID 59523477

IUPAC3-[[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)
SMILESCc1ccnc(-c2cc(C(=O)NC(CS(=O)(=O)[O-])C(=O)NCCCCC(=O)NCCOCCN3C(=O)C=CC3=O)ccn2)c1.[Ir].[c-]1ccccc1-n1cccn1.[c-]1ccccc1-n1cccn1
InChIInChI=1S/C28H34N6O9S.2C9H7N2.Ir/c1-19-7-10-29-21(16-19)22-17-20(8-11-30-22)27(38)33-23(18-44(40,41)42)28(39)32-9-3-2-4-24(35)31-12-14-43-15-13-34-25(36)5-6-26(34)37;2*1-2-5-9(6-3-1)11-8-4-7-10-11;/h5-8,10-11,16-17,23H,2-4,9,12-15,18H2,1H3,(H,31,35)(H,32,39)(H,33,38)(H,40,41,42);2*1-5,7-8H;/q;2*-1;/p-1
InChIKeyFXLSFJILMHOWLS-UHFFFAOYSA-M
MW1108.23 g/mol
LogP2.78
Rot. Bonds19

About 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)

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) (PubChem CID 59523477) has the molecular formula C46H47IrN10O9S-3 and a molecular weight of 1108.23 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name3-[[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)
PubChem CID59523477
Molecular FormulaC46H47IrN10O9S-3
Molecular Weight1108.23 g/mol
Exact Mass1108.29
IUPAC Name3-[[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)
SMILESCc1ccnc(-c2cc(C(=O)NC(CS(=O)(=O)[O-])C(=O)NCCCCC(=O)NCCOCCN3C(=O)C=CC3=O)ccn2)c1.[Ir].[c-]1ccccc1-n1cccn1.[c-]1ccccc1-n1cccn1
InChIInChI=1S/C28H34N6O9S.2C9H7N2.Ir/c1-19-7-10-29-21(16-19)22-17-20(8-11-30-22)27(38)33-23(18-44(40,41)42)28(39)32-9-3-2-4-24(35)31-12-14-43-15-13-34-25(36)5-6-26(34)37;2*1-2-5-9(6-3-1)11-8-4-7-10-11;/h5-8,10-11,16-17,23H,2-4,9,12-15,18H2,1H3,(H,31,35)(H,32,39)(H,33,38)(H,40,41,42);2*1-5,7-8H;/q;2*-1;/p-1
InChIKeyFXLSFJILMHOWLS-UHFFFAOYSA-M
XLogP2.78
TPSA252.53 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001108.23
LogP ≤ 52.78
H-Bond Donors ≤ 53
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': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is Cc1ccnc(-c2cc(C(=O)NC(CS(=O)(=O)[O-])C(=O)NCCCCC(=O)NCCOCCN3C(=O)C=CC3=O)ccn2)c1.[Ir].[c-]1ccccc1-n1cccn1.[c-]1ccccc1-n1cccn1.
What is the InChIKey of 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)?
The InChIKey is FXLSFJILMHOWLS-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H34N6O9S.2C9H7N2.Ir/c1-19-7-10-29-21(16-19)22-17-20(8-11-30-22)27(38)33-23(18-44(40,41)42)28(39)32-9-3-2-4-24(35)31-12-14-43-15-13-34-25(36)5-6-26(34)37;2*1-2-5-9(6-3-1)11-8-4-7-10-11;/h5-8,10-11,16-17,23H,2-4,9,12-15,18H2,1H3,(H,31,35)(H,32,39)(H,33,38)(H,40,41,42);2*1-5,7-8H;/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]-2-[[2-(4-methyl-2-pyridinyl)pyridine-4-carbonyl]amino]-3-oxopropane-1-sulfonate;iridium;bis(1-phenylpyrazole)?
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) has a molecular weight of 1108.23 g/mol, XLogP of 2.78, 19 rotatable bonds, 3 hydrogen bond donors, and 15 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]-2-[[2-(4-methyl-2-pyridinyl)pyridine-4-carbonyl]amino]-3-oxopropane-1-sulfonate;iridium;bis(1-phenylpyrazole) is sourced from PubChem (CID 59523477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).