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

C39H32IrN2O2S2-2 — CID 139253825

IUPAC(Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-(4-phenylsulfanylbenzene-6-id-1-yl)pyridine)
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1cc(Sc2ccccc2)ccc1-c1ccccn1.[c-]1cc(Sc2ccccc2)ccc1-c1ccccn1
InChIInChI=1S/2C17H12NS.C5H8O2.Ir/c2*1-2-6-15(7-3-1)19-16-11-9-14(10-12-16)17-8-4-5-13-18-17;1-4(6)3-5(2)7;/h2*1-9,11-13H;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeyHOCKKOZETBRMAB-DVACKJPTSA-N
MW817.05 g/mol
LogP10.43
Rot. Bonds7

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

(Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-(4-phenylsulfanylbenzene-6-id-1-yl)pyridine) (PubChem CID 139253825) has the molecular formula C39H32IrN2O2S2-2 and a molecular weight of 817.05 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-(4-phenylsulfanylbenzene-6-id-1-yl)pyridine).

Molecular Properties

Compound Name(Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-(4-phenylsulfanylbenzene-6-id-1-yl)pyridine)
PubChem CID139253825
Molecular FormulaC39H32IrN2O2S2-2
Molecular Weight817.05 g/mol
Exact Mass817.15
IUPAC Name(Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-(4-phenylsulfanylbenzene-6-id-1-yl)pyridine)
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1cc(Sc2ccccc2)ccc1-c1ccccn1.[c-]1cc(Sc2ccccc2)ccc1-c1ccccn1
InChIInChI=1S/2C17H12NS.C5H8O2.Ir/c2*1-2-6-15(7-3-1)19-16-11-9-14(10-12-16)17-8-4-5-13-18-17;1-4(6)3-5(2)7;/h2*1-9,11-13H;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeyHOCKKOZETBRMAB-DVACKJPTSA-N
XLogP10.43
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.05
LogP ≤ 510.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Launch Full Analysis

Related Compounds

Bis[2-(2-pyridinyl-N)phenyl-C](2,4-pentanedionato-O2,O4)iridium(III)
CID 50878548
S-[4-[2-[6-[4-(4-acetylsulfanylphenyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]phenyl] ethanethioate
CID 122369249
bis(acetylacetonato-kappa^2^O,O')bis{4'-[4-(methylsulfanyl)phenyl]-4,2':6',4''-terpyridine-kappaN^1^}zinc(II)
CID 139061379
bis(N,N-diphenyl-4-pyridin-2-ylbenzene-5-id-1-amine);(Z)-4-hydroxypent-3-en-2-one;iridium
CID 139253785
Tris(2-[4-(benzenesulfonyl)benzene-6-id-1-yl]pyridine);iridium(3+)
CID 139253788
(Z)-4-hydroxypent-3-en-2-one;platinum;triphenyl-(4-pyridin-2-ylbenzene-5-id-1-yl)germane
CID 139253800
(Z)-4-hydroxypent-3-en-2-one;iridium;bis(triphenyl-(4-pyridin-2-ylbenzene-5-id-1-yl)germane)
CID 139253826
(Z)-4-hydroxypent-3-en-2-one;iridium;bis(triphenyl-(4-pyridin-2-ylbenzene-5-id-1-yl)silane)
CID 139253827
bis(2-(4-diphenylphosphorylbenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
CID 139253828
bis(2-[4-(benzenesulfonyl)benzene-6-id-1-yl]pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
CID 139253829
(Z)-4-hydroxypent-3-en-2-one;iridium;bis((4-pyridin-2-ylbenzene-5-id-1-yl)-bis(2,4,6-trimethylphenyl)borane)
CID 139253830
(Z)-4-hydroxypent-3-en-2-one;2-(4-phenylsulfanylbenzene-6-id-1-yl)pyridine;platinum
CID 139253831

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-(4-phenylsulfanylbenzene-6-id-1-yl)pyridine)?
The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-(4-phenylsulfanylbenzene-6-id-1-yl)pyridine) (CID 139253825) is (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-(4-phenylsulfanylbenzene-6-id-1-yl)pyridine).
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-(4-phenylsulfanylbenzene-6-id-1-yl)pyridine)?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-(4-phenylsulfanylbenzene-6-id-1-yl)pyridine) is CC(=O)/C=C(/C)O.[Ir].[c-]1cc(Sc2ccccc2)ccc1-c1ccccn1.[c-]1cc(Sc2ccccc2)ccc1-c1ccccn1.
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-(4-phenylsulfanylbenzene-6-id-1-yl)pyridine)?
The InChIKey is HOCKKOZETBRMAB-DVACKJPTSA-N. The full InChI is InChI=1S/2C17H12NS.C5H8O2.Ir/c2*1-2-6-15(7-3-1)19-16-11-9-14(10-12-16)17-8-4-5-13-18-17;1-4(6)3-5(2)7;/h2*1-9,11-13H;3,6H,1-2H3;/q2*-1;;/b;;4-3-;.
What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-(4-phenylsulfanylbenzene-6-id-1-yl)pyridine)?
(Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-(4-phenylsulfanylbenzene-6-id-1-yl)pyridine) has a molecular weight of 817.05 g/mol, XLogP of 10.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-(4-phenylsulfanylbenzene-6-id-1-yl)pyridine) is sourced from PubChem (CID 139253825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).