tris(2-[4-(benzenesulfonyl)benzene-6-id-1-yl]pyridine);iridium(3+)

C51H36IrN3O6S3 — CID 139253788

IUPACtris(2-[4-(benzenesulfonyl)benzene-6-id-1-yl]pyridine);iridium(3+)
SMILESO=S(=O)(c1c[c-]c(-c2ccccn2)cc1)c1ccccc1.O=S(=O)(c1c[c-]c(-c2ccccn2)cc1)c1ccccc1.O=S(=O)(c1c[c-]c(-c2ccccn2)cc1)c1ccccc1.[Ir+3]
InChIInChI=1S/3C17H12NO2S.Ir/c3*19-21(20,15-6-2-1-3-7-15)16-11-9-14(10-12-16)17-8-4-5-13-18-17;/h3*1-9,11-13H;/q3*-1;+3
InChIKeyFHTIIEGOFPEQMD-UHFFFAOYSA-N
MW1075.28 g/mol
LogP10.14
Rot. Bonds9

About tris(2-[4-(benzenesulfonyl)benzene-6-id-1-yl]pyridine);iridium(3+)

tris(2-[4-(benzenesulfonyl)benzene-6-id-1-yl]pyridine);iridium(3+) (PubChem CID 139253788) has the molecular formula C51H36IrN3O6S3 and a molecular weight of 1075.28 g/mol. Its IUPAC name is tris(2-[4-(benzenesulfonyl)benzene-6-id-1-yl]pyridine);iridium(3+).

Molecular Properties

Compound Nametris(2-[4-(benzenesulfonyl)benzene-6-id-1-yl]pyridine);iridium(3+)
PubChem CID139253788
Molecular FormulaC51H36IrN3O6S3
Molecular Weight1075.28 g/mol
Exact Mass1075.14
IUPAC Nametris(2-[4-(benzenesulfonyl)benzene-6-id-1-yl]pyridine);iridium(3+)
SMILESO=S(=O)(c1c[c-]c(-c2ccccn2)cc1)c1ccccc1.O=S(=O)(c1c[c-]c(-c2ccccn2)cc1)c1ccccc1.O=S(=O)(c1c[c-]c(-c2ccccn2)cc1)c1ccccc1.[Ir+3]
InChIInChI=1S/3C17H12NO2S.Ir/c3*19-21(20,15-6-2-1-3-7-15)16-11-9-14(10-12-16)17-8-4-5-13-18-17;/h3*1-9,11-13H;/q3*-1;+3
InChIKeyFHTIIEGOFPEQMD-UHFFFAOYSA-N
XLogP10.14
TPSA141.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001075.28
LogP ≤ 510.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(E)-5-(2-fluorophenylsulfonyl)-2-(2-(pyridin-4-yl)vinyl)pyridine
CID 44439378
fac-Tris[2-(benzo[b]thiophen-2-yl)pyridinato-C3,N]iridium(III)
CID 71306700
N-(4-pyridinylmethylene)-N-[4-({4-[(4-pyridinylmethylene)amino]phenyl}sulfonyl)phenyl]amine
CID 3654714
Tris(2-(benzo(b)thiophen-2-yl)pyridineiridium(III)
CID 72655774
Fluoro-tris(2-pyridin-2-ylphenyl)-lambda4-sulfane
CID 145641236
1-(2-Pyridylmethyl)-2,4-bis(phenylsulfonyl)benzene
CID 11048624
4-Phenylsulfanyl-2,6-dipyridin-2-ylpyridine
CID 101584656
2-[5-(4-Methylphenyl)sulfonyl-2-[4-(4-methylphenyl)sulfonyl-2-pyridin-2-ylphenyl]phenyl]pyridine
CID 135022478
Bis(pyridine-kappaN){N^2^,N^2'^-[1,1'-(pyridine-2,6-diyl)diethylidyne]benzenesulfonohydrazonato-kappa^5^O,N,N',N'',O'}nickel(II)
CID 139078343
Bis(4-(4-aminophenyl)sulfonylaniline);4-pyridin-4-ylpyridine
CID 139197145
Chloropalladium(1+);2-[2-(4-methylphenyl)sulfonylphenyl]pyridine;2-phenylpyridine
CID 139242717
Iridium(3+);tris(10-(4-pyridin-2-ylbenzene-5-id-1-yl)phenothiazine)
CID 139253796

Frequently Asked Questions

What is the IUPAC name of tris(2-[4-(benzenesulfonyl)benzene-6-id-1-yl]pyridine);iridium(3+)?
The IUPAC name of tris(2-[4-(benzenesulfonyl)benzene-6-id-1-yl]pyridine);iridium(3+) (CID 139253788) is tris(2-[4-(benzenesulfonyl)benzene-6-id-1-yl]pyridine);iridium(3+).
What is the SMILES notation for tris(2-[4-(benzenesulfonyl)benzene-6-id-1-yl]pyridine);iridium(3+)?
The canonical SMILES for tris(2-[4-(benzenesulfonyl)benzene-6-id-1-yl]pyridine);iridium(3+) is O=S(=O)(c1c[c-]c(-c2ccccn2)cc1)c1ccccc1.O=S(=O)(c1c[c-]c(-c2ccccn2)cc1)c1ccccc1.O=S(=O)(c1c[c-]c(-c2ccccn2)cc1)c1ccccc1.[Ir+3].
What is the InChIKey of tris(2-[4-(benzenesulfonyl)benzene-6-id-1-yl]pyridine);iridium(3+)?
The InChIKey is FHTIIEGOFPEQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/3C17H12NO2S.Ir/c3*19-21(20,15-6-2-1-3-7-15)16-11-9-14(10-12-16)17-8-4-5-13-18-17;/h3*1-9,11-13H;/q3*-1;+3.
What are the key properties of tris(2-[4-(benzenesulfonyl)benzene-6-id-1-yl]pyridine);iridium(3+)?
tris(2-[4-(benzenesulfonyl)benzene-6-id-1-yl]pyridine);iridium(3+) has a molecular weight of 1075.28 g/mol, XLogP of 10.14, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-[4-(benzenesulfonyl)benzene-6-id-1-yl]pyridine);iridium(3+) is sourced from PubChem (CID 139253788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).