bis(2-[4-(benzenesulfonyl)benzene-6-id-1-yl]pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium

C39H32IrN2O6S2-2 — CID 139253829

IUPACbis(2-[4-(benzenesulfonyl)benzene-6-id-1-yl]pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.O=S(=O)(c1c[c-]c(-c2ccccn2)cc1)c1ccccc1.O=S(=O)(c1c[c-]c(-c2ccccn2)cc1)c1ccccc1.[Ir]
InChIInChI=1S/2C17H12NO2S.C5H8O2.Ir/c2*19-21(20,15-6-2-1-3-7-15)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-;
InChIKeyICTDMUYXTKXEDD-DVACKJPTSA-N
MW881.04 g/mol
LogP7.80
Rot. Bonds7

About bis(2-[4-(benzenesulfonyl)benzene-6-id-1-yl]pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium

bis(2-[4-(benzenesulfonyl)benzene-6-id-1-yl]pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 139253829) has the molecular formula C39H32IrN2O6S2-2 and a molecular weight of 881.04 g/mol. Its IUPAC name is bis(2-[4-(benzenesulfonyl)benzene-6-id-1-yl]pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Namebis(2-[4-(benzenesulfonyl)benzene-6-id-1-yl]pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID139253829
Molecular FormulaC39H32IrN2O6S2-2
Molecular Weight881.04 g/mol
Exact Mass881.13
IUPAC Namebis(2-[4-(benzenesulfonyl)benzene-6-id-1-yl]pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.O=S(=O)(c1c[c-]c(-c2ccccn2)cc1)c1ccccc1.O=S(=O)(c1c[c-]c(-c2ccccn2)cc1)c1ccccc1.[Ir]
InChIInChI=1S/2C17H12NO2S.C5H8O2.Ir/c2*19-21(20,15-6-2-1-3-7-15)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-;
InChIKeyICTDMUYXTKXEDD-DVACKJPTSA-N
XLogP7.80
TPSA131.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.04
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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;iridium;bis(2-(4-phenylsulfanylbenzene-6-id-1-yl)pyridine)
CID 139253825
(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;2-(4-phenylsulfanylbenzene-6-id-1-yl)pyridine;platinum
CID 139253831
2-[4-(benzenesulfonyl)benzene-6-id-1-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;platinum
CID 139253835
bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+);(Z)-4-oxopent-2-en-2-olate
CID 134067887
2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-4-phenylsulfanylpyridine;(Z)-4-hydroxypent-3-en-2-one;platinum
CID 57872792
2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-N,N-dimethylpyridin-4-amine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 57873095
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);carbanide;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium(3+)
CID 59116194
2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-4-phenylsulfanylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 59661656
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
CID 60003299

Frequently Asked Questions

What is the IUPAC name of bis(2-[4-(benzenesulfonyl)benzene-6-id-1-yl]pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of bis(2-[4-(benzenesulfonyl)benzene-6-id-1-yl]pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium (CID 139253829) is bis(2-[4-(benzenesulfonyl)benzene-6-id-1-yl]pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for bis(2-[4-(benzenesulfonyl)benzene-6-id-1-yl]pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for bis(2-[4-(benzenesulfonyl)benzene-6-id-1-yl]pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.O=S(=O)(c1c[c-]c(-c2ccccn2)cc1)c1ccccc1.O=S(=O)(c1c[c-]c(-c2ccccn2)cc1)c1ccccc1.[Ir].
What is the InChIKey of bis(2-[4-(benzenesulfonyl)benzene-6-id-1-yl]pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is ICTDMUYXTKXEDD-DVACKJPTSA-N. The full InChI is InChI=1S/2C17H12NO2S.C5H8O2.Ir/c2*19-21(20,15-6-2-1-3-7-15)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 bis(2-[4-(benzenesulfonyl)benzene-6-id-1-yl]pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium?
bis(2-[4-(benzenesulfonyl)benzene-6-id-1-yl]pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 881.04 g/mol, XLogP of 7.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[4-(benzenesulfonyl)benzene-6-id-1-yl]pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 139253829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).