iridium;bis(iridium(3+));bis(3-phenylisoquinoline);2-phenylpyridine;tris(tetrabutylazanium);tetraisothiocyanate;dihydrate

C93H140Ir3N10O2S4+2 — CID 160602835

IUPACiridium;bis(iridium(3+));bis(3-phenylisoquinoline);2-phenylpyridine;tris(tetrabutylazanium);tetraisothiocyanate;dihydrate
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O.O.[Ir+3].[Ir+3].[Ir].[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/3C16H36N.2C15H10N.C11H8N.4CNS.3Ir.2H2O/c3*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;4*2-1-3;;;;;/h3*5-16H2,1-4H3;2*1-6,8-11H;1-6,8-9H;;;;;;;;2*1H2/q3*+1;7*-1;;2*+3;;
InChIKeyCPVNDCAVWFZYST-UHFFFAOYSA-N
MW2135.13 g/mol
LogP25.94
Rot. Bonds39

About iridium;bis(iridium(3+));bis(3-phenylisoquinoline);2-phenylpyridine;tris(tetrabutylazanium);tetraisothiocyanate;dihydrate

iridium;bis(iridium(3+));bis(3-phenylisoquinoline);2-phenylpyridine;tris(tetrabutylazanium);tetraisothiocyanate;dihydrate (PubChem CID 160602835) has the molecular formula C93H140Ir3N10O2S4+2 and a molecular weight of 2135.13 g/mol. Its IUPAC name is iridium;bis(iridium(3+));bis(3-phenylisoquinoline);2-phenylpyridine;tris(tetrabutylazanium);tetraisothiocyanate;dihydrate.

Molecular Properties

Compound Nameiridium;bis(iridium(3+));bis(3-phenylisoquinoline);2-phenylpyridine;tris(tetrabutylazanium);tetraisothiocyanate;dihydrate
PubChem CID160602835
Molecular FormulaC93H140Ir3N10O2S4+2
Molecular Weight2135.13 g/mol
Exact Mass2135.89
IUPAC Nameiridium;bis(iridium(3+));bis(3-phenylisoquinoline);2-phenylpyridine;tris(tetrabutylazanium);tetraisothiocyanate;dihydrate
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O.O.[Ir+3].[Ir+3].[Ir].[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/3C16H36N.2C15H10N.C11H8N.4CNS.3Ir.2H2O/c3*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;4*2-1-3;;;;;/h3*5-16H2,1-4H3;2*1-6,8-11H;1-6,8-9H;;;;;;;;2*1H2/q3*+1;7*-1;;2*+3;;
InChIKeyCPVNDCAVWFZYST-UHFFFAOYSA-N
XLogP25.94
TPSA190.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds39
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002135.13
LogP ≤ 525.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

iridium;3-(3-methylbenzene-6-id-1-yl)isoquinoline;2-phenylpyridine
CID 155620539
iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenylbenzo[f]isoquinoline
CID 59470354
iridium;tris(2-phenylpyridine)
CID 23386734
2,4-bis(2-hexylpyrimidin-5-yl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine)
CID 59156319
4-ethyl-2-(4-ethyl-2-pyridinyl)pyridine;iridium;bis(2-phenylpyridine)
CID 172511088
iridium(3+);2-methanidyloxypropane;3-phenylisoquinoline
CID 155610283
iridium;4-(5-methyl-2-pyridinyl)-2-phenylpyridine;2-phenylpyridine
CID 166035043
5-[dideuterio(phenyl)methyl]-2-phenylpyridine;iridium;2-phenylpyridine
CID 162709590
pentakis(iridium);pentakis(2-(3-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-(3-methylbenzene-6-id-1-yl)pyridine;bis(4-methyl-2-phenylpyridine);bis(5-methyl-2-phenylpyridine)
CID 159709383
iridium(3+);2-phenyl-5-[6-(6-phenyl-3-pyridinyl)hexyl]pyridine;2-phenylpyridine
CID 155607489
bis(chloroiridium(2+));tetrakis(2-phenylpyridine)
CID 54724512
2-[6-[4-[4,6-bis(4-hexylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-hexylphenyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine)
CID 59156307

Frequently Asked Questions

What is the IUPAC name of iridium;bis(iridium(3+));bis(3-phenylisoquinoline);2-phenylpyridine;tris(tetrabutylazanium);tetraisothiocyanate;dihydrate?
The IUPAC name of iridium;bis(iridium(3+));bis(3-phenylisoquinoline);2-phenylpyridine;tris(tetrabutylazanium);tetraisothiocyanate;dihydrate (CID 160602835) is iridium;bis(iridium(3+));bis(3-phenylisoquinoline);2-phenylpyridine;tris(tetrabutylazanium);tetraisothiocyanate;dihydrate.
What is the SMILES notation for iridium;bis(iridium(3+));bis(3-phenylisoquinoline);2-phenylpyridine;tris(tetrabutylazanium);tetraisothiocyanate;dihydrate?
The canonical SMILES for iridium;bis(iridium(3+));bis(3-phenylisoquinoline);2-phenylpyridine;tris(tetrabutylazanium);tetraisothiocyanate;dihydrate is CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O.O.[Ir+3].[Ir+3].[Ir].[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium;bis(iridium(3+));bis(3-phenylisoquinoline);2-phenylpyridine;tris(tetrabutylazanium);tetraisothiocyanate;dihydrate?
The InChIKey is CPVNDCAVWFZYST-UHFFFAOYSA-N. The full InChI is InChI=1S/3C16H36N.2C15H10N.C11H8N.4CNS.3Ir.2H2O/c3*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;4*2-1-3;;;;;/h3*5-16H2,1-4H3;2*1-6,8-11H;1-6,8-9H;;;;;;;;2*1H2/q3*+1;7*-1;;2*+3;;.
What are the key properties of iridium;bis(iridium(3+));bis(3-phenylisoquinoline);2-phenylpyridine;tris(tetrabutylazanium);tetraisothiocyanate;dihydrate?
iridium;bis(iridium(3+));bis(3-phenylisoquinoline);2-phenylpyridine;tris(tetrabutylazanium);tetraisothiocyanate;dihydrate has a molecular weight of 2135.13 g/mol, XLogP of 25.94, 39 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;bis(iridium(3+));bis(3-phenylisoquinoline);2-phenylpyridine;tris(tetrabutylazanium);tetraisothiocyanate;dihydrate is sourced from PubChem (CID 160602835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).