bis(2-(2,4-dichlorobenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium

C27H20Cl4IrN2O2-2 — CID 58420849

IUPACbis(2-(2,4-dichlorobenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.Clc1c[c-]c(-c2ccccn2)c(Cl)c1.Clc1c[c-]c(-c2ccccn2)c(Cl)c1.[Ir]
InChIInChI=1S/2C11H6Cl2N.C5H8O2.Ir/c2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-4(6)3-5(2)7;/h2*1-4,6-7H;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeyFIPKESXDKHHVPR-DVACKJPTSA-N
MW738.50 g/mol
LogP8.75
Rot. Bonds3

About bis(2-(2,4-dichlorobenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium

bis(2-(2,4-dichlorobenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 58420849) has the molecular formula C27H20Cl4IrN2O2-2 and a molecular weight of 738.50 g/mol. Its IUPAC name is bis(2-(2,4-dichlorobenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Namebis(2-(2,4-dichlorobenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID58420849
Molecular FormulaC27H20Cl4IrN2O2-2
Molecular Weight738.50 g/mol
Exact Mass736.99
IUPAC Namebis(2-(2,4-dichlorobenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.Clc1c[c-]c(-c2ccccn2)c(Cl)c1.Clc1c[c-]c(-c2ccccn2)c(Cl)c1.[Ir]
InChIInChI=1S/2C11H6Cl2N.C5H8O2.Ir/c2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-4(6)3-5(2)7;/h2*1-4,6-7H;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeyFIPKESXDKHHVPR-DVACKJPTSA-N
XLogP8.75
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.50
LogP ≤ 58.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-(2,4-dichlorobenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of bis(2-(2,4-dichlorobenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium (CID 58420849) is bis(2-(2,4-dichlorobenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for bis(2-(2,4-dichlorobenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for bis(2-(2,4-dichlorobenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.Clc1c[c-]c(-c2ccccn2)c(Cl)c1.Clc1c[c-]c(-c2ccccn2)c(Cl)c1.[Ir].
What is the InChIKey of bis(2-(2,4-dichlorobenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is FIPKESXDKHHVPR-DVACKJPTSA-N. The full InChI is InChI=1S/2C11H6Cl2N.C5H8O2.Ir/c2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-4(6)3-5(2)7;/h2*1-4,6-7H;3,6H,1-2H3;/q2*-1;;/b;;4-3-;.
What are the key properties of bis(2-(2,4-dichlorobenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium?
bis(2-(2,4-dichlorobenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 738.50 g/mol, XLogP of 8.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(2,4-dichlorobenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 58420849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).