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

C27H22Br2IrN2O2-2 — CID 139249284

IUPACbis(2-(4-bromobenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESBrc1c[c-]c(-c2ccccn2)cc1.Brc1c[c-]c(-c2ccccn2)cc1.CC(=O)/C=C(/C)O.[Ir]
InChIInChI=1S/2C11H7BrN.C5H8O2.Ir/c2*12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;1-4(6)3-5(2)7;/h2*1-4,6-8H;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeyUWHXOVWCIYYCKW-DVACKJPTSA-N
MW758.51 g/mol
LogP7.66
Rot. Bonds3

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

bis(2-(4-bromobenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 139249284) has the molecular formula C27H22Br2IrN2O2-2 and a molecular weight of 758.51 g/mol. Its IUPAC name is bis(2-(4-bromobenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Namebis(2-(4-bromobenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID139249284
Molecular FormulaC27H22Br2IrN2O2-2
Molecular Weight758.51 g/mol
Exact Mass756.97
IUPAC Namebis(2-(4-bromobenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESBrc1c[c-]c(-c2ccccn2)cc1.Brc1c[c-]c(-c2ccccn2)cc1.CC(=O)/C=C(/C)O.[Ir]
InChIInChI=1S/2C11H7BrN.C5H8O2.Ir/c2*12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;1-4(6)3-5(2)7;/h2*1-4,6-8H;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeyUWHXOVWCIYYCKW-DVACKJPTSA-N
XLogP7.66
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.51
LogP ≤ 57.66
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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Related Compounds

(3E,5E)-1-methyl-3,5-bis(pyridin-2-ylmethylidene)piperidin-4-one
CID 2132479
(2Z,6E)-4-methyl-2,6-bis(pyridin-2-ylmethylidene)cyclohexan-1-one
CID 2320898
Uhlmt-72
CID 6518906
(1E,4E)-1,5-Di-2-pyridinyl-1,4-pentadien-3-one
CID 68191671
(1E,4E)-1-(6-methyl-2-pyridinyl)-5-pyridin-2-ylpenta-1,4-dien-3-one
CID 145977584
Bis[2-(2-pyridinyl-N)phenyl-C](2,4-pentanedionato-O2,O4)iridium(III)
CID 50878548
2,5-Bis(2-pyridylmethylene)cyclopentan-1-one
CID 5910735
(1E,3E,6E,8E)-1,9-dipyridin-2-ylnona-1,3,6,8-tetraen-5-one
CID 155555038
(3Z,5E)-1-(Propan-2-YL)-3,5-bis[(pyridin-2-YL)methylidene]piperidin-4-one
CID 5801209
Dichlorotetrakis(2-(2-pyridinyl)phenyl)diiridium(III)
CID 60043027
(1E,4E,6E)-1,7-dipyridin-2-ylhepta-1,4,6-trien-3-one
CID 127039581
4-Piperidinone, 1-methyl-3,5-bis(2-pyridinylmethylene)-
CID 1536727

Frequently Asked Questions

What is the IUPAC name of bis(2-(4-bromobenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of bis(2-(4-bromobenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium (CID 139249284) is bis(2-(4-bromobenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for bis(2-(4-bromobenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for bis(2-(4-bromobenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium is Brc1c[c-]c(-c2ccccn2)cc1.Brc1c[c-]c(-c2ccccn2)cc1.CC(=O)/C=C(/C)O.[Ir].
What is the InChIKey of bis(2-(4-bromobenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is UWHXOVWCIYYCKW-DVACKJPTSA-N. The full InChI is InChI=1S/2C11H7BrN.C5H8O2.Ir/c2*12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;1-4(6)3-5(2)7;/h2*1-4,6-8H;3,6H,1-2H3;/q2*-1;;/b;;4-3-;.
What are the key properties of bis(2-(4-bromobenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium?
bis(2-(4-bromobenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 758.51 g/mol, XLogP of 7.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(4-bromobenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 139249284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).