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

C31H24IrN2O2-2 — CID 139249289

IUPACbis(2-(4-ethynylbenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESC#Cc1c[c-]c(-c2ccccn2)cc1.C#Cc1c[c-]c(-c2ccccn2)cc1.CC(=O)/C=C(/C)O.[Ir]
InChIInChI=1S/2C13H8N.C5H8O2.Ir/c2*1-2-11-6-8-12(9-7-11)13-5-3-4-10-14-13;1-4(6)3-5(2)7;/h2*1,3-8,10H;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeyXMFOLIIFDBWYTN-DVACKJPTSA-N
MW648.76 g/mol
LogP6.09
Rot. Bonds3

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

bis(2-(4-ethynylbenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 139249289) has the molecular formula C31H24IrN2O2-2 and a molecular weight of 648.76 g/mol. Its IUPAC name is bis(2-(4-ethynylbenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Namebis(2-(4-ethynylbenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID139249289
Molecular FormulaC31H24IrN2O2-2
Molecular Weight648.76 g/mol
Exact Mass649.15
IUPAC Namebis(2-(4-ethynylbenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESC#Cc1c[c-]c(-c2ccccn2)cc1.C#Cc1c[c-]c(-c2ccccn2)cc1.CC(=O)/C=C(/C)O.[Ir]
InChIInChI=1S/2C13H8N.C5H8O2.Ir/c2*1-2-11-6-8-12(9-7-11)13-5-3-4-10-14-13;1-4(6)3-5(2)7;/h2*1,3-8,10H;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeyXMFOLIIFDBWYTN-DVACKJPTSA-N
XLogP6.09
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.76
LogP ≤ 56.09
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-ethynylbenzene-6-id-1-yl)pyridine;2-(4-ethynylbenzene-6-id-1-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium;platinum;bis(tributylphosphane)
CID 139212320
4-hydroxypent-3-en-2-one;iridium;pentafluoro-(4-pyridin-2-ylbenzene-5-id-1-yl)-λ6-sulfane
CID 152840159
(Z)-4-hydroxypent-3-en-2-one;2-phenylpyridine;rhodium
CID 58099744
2-(4-chlorobenzene-6-id-1-yl)pyridine;(Z)-4-oxopent-2-en-2-olate;platinum(2+)
CID 57412518
bis(1-(4-ethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);bis(iridium);bis(2-phenylpyridine)
CID 159880437
(Z)-4-hydroxypent-3-en-2-one;iridium;2-(3-isocyanobenzene-6-id-1-yl)pyridine
CID 58162321
iridium;(E)-4-methanidylpent-3-en-2-one;2-phenylpyridine
CID 59357334
acetic acid;bis(iridium);bis(2-phenylpyridine)
CID 58163263
(Z)-4-hydroxypent-3-en-2-one;rhodium;2-(3H-thiophen-3-id-2-yl)pyridine
CID 58963787
(Z)-1-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium
CID 154588816
9-ethyl-3-pyridin-2-yl-2H-carbazol-2-ide;(Z)-4-hydroxypent-3-en-2-one;platinum
CID 139253847
9-ethyl-2-pyridin-2-yl-3H-carbazol-3-ide;(Z)-4-hydroxypent-3-en-2-one;platinum
CID 139253848

Frequently Asked Questions

What is the IUPAC name of bis(2-(4-ethynylbenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of bis(2-(4-ethynylbenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium (CID 139249289) is bis(2-(4-ethynylbenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for bis(2-(4-ethynylbenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for bis(2-(4-ethynylbenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium is C#Cc1c[c-]c(-c2ccccn2)cc1.C#Cc1c[c-]c(-c2ccccn2)cc1.CC(=O)/C=C(/C)O.[Ir].
What is the InChIKey of bis(2-(4-ethynylbenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is XMFOLIIFDBWYTN-DVACKJPTSA-N. The full InChI is InChI=1S/2C13H8N.C5H8O2.Ir/c2*1-2-11-6-8-12(9-7-11)13-5-3-4-10-14-13;1-4(6)3-5(2)7;/h2*1,3-8,10H;3,6H,1-2H3;/q2*-1;;/b;;4-3-;.
What are the key properties of bis(2-(4-ethynylbenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium?
bis(2-(4-ethynylbenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 648.76 g/mol, XLogP of 6.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(4-ethynylbenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 139249289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).