iridium(3+);tris(4-methyl-2-(2,2,4,4-tetrafluoro-7H-1,3-benzodioxin-7-id-6-yl)pyridine)

C42H24F12IrN3O6 — CID 59736350

IUPACiridium(3+);tris(4-methyl-2-(2,2,4,4-tetrafluoro-7H-1,3-benzodioxin-7-id-6-yl)pyridine)
SMILESCc1ccnc(-c2[c-]cc3c(c2)C(F)(F)OC(F)(F)O3)c1.Cc1ccnc(-c2[c-]cc3c(c2)C(F)(F)OC(F)(F)O3)c1.Cc1ccnc(-c2[c-]cc3c(c2)C(F)(F)OC(F)(F)O3)c1.[Ir+3]
InChIInChI=1S/3C14H8F4NO2.Ir/c3*1-8-4-5-19-11(6-8)9-2-3-12-10(7-9)13(15,16)21-14(17,18)20-12;/h3*3-7H,1H3;/q3*-1;+3
InChIKeyYGIWBGVZUHCLCB-UHFFFAOYSA-N
MW1086.86 g/mol
LogP11.59
Rot. Bonds3

About iridium(3+);tris(4-methyl-2-(2,2,4,4-tetrafluoro-7H-1,3-benzodioxin-7-id-6-yl)pyridine)

iridium(3+);tris(4-methyl-2-(2,2,4,4-tetrafluoro-7H-1,3-benzodioxin-7-id-6-yl)pyridine) (PubChem CID 59736350) has the molecular formula C42H24F12IrN3O6 and a molecular weight of 1086.86 g/mol. Its IUPAC name is iridium(3+);tris(4-methyl-2-(2,2,4,4-tetrafluoro-7H-1,3-benzodioxin-7-id-6-yl)pyridine).

Molecular Properties

Compound Nameiridium(3+);tris(4-methyl-2-(2,2,4,4-tetrafluoro-7H-1,3-benzodioxin-7-id-6-yl)pyridine)
PubChem CID59736350
Molecular FormulaC42H24F12IrN3O6
Molecular Weight1086.86 g/mol
Exact Mass1087.11
IUPAC Nameiridium(3+);tris(4-methyl-2-(2,2,4,4-tetrafluoro-7H-1,3-benzodioxin-7-id-6-yl)pyridine)
SMILESCc1ccnc(-c2[c-]cc3c(c2)C(F)(F)OC(F)(F)O3)c1.Cc1ccnc(-c2[c-]cc3c(c2)C(F)(F)OC(F)(F)O3)c1.Cc1ccnc(-c2[c-]cc3c(c2)C(F)(F)OC(F)(F)O3)c1.[Ir+3]
InChIInChI=1S/3C14H8F4NO2.Ir/c3*1-8-4-5-19-11(6-8)9-2-3-12-10(7-9)13(15,16)21-14(17,18)20-12;/h3*3-7H,1H3;/q3*-1;+3
InChIKeyYGIWBGVZUHCLCB-UHFFFAOYSA-N
XLogP11.59
TPSA94.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001086.86
LogP ≤ 511.59
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

Iridium(3+);tris(2-phenyl-5-(trifluoromethyl)pyridine)
CID 58616114
(Z)-4-hydroxypent-3-en-2-one;iridium;bis(4-methyl-2-(2,2,4,4-tetrafluoro-7H-1,3-benzodioxin-7-id-6-yl)pyridine)
CID 59736349
iridium(3+);tris(2-(5,6,7,8-tetrahydro-3H-naphthalen-3-id-2-yl)-5-(trifluoromethyl)pyridine)
CID 60122423
iridium(3+);bis(4-methyl-2-(2,2,4,4-tetrafluoro-7H-1,3-benzodioxin-7-id-6-yl)pyridine);4-methyl-2-(2,2,4-trifluoro-4-methyl-7H-1,3-benzodioxin-7-id-6-yl)pyridine
CID 147029223
4-hydroxypent-3-en-2-one;iridium;iridium(3+);pentakis(4-methyl-2-(2,2,4,4-tetrafluoro-7H-1,3-benzodioxin-7-id-6-yl)pyridine)
CID 159394031
2-[2,4-Bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(4-fluoro-3-methylbenzene-6-id-1-yl)pyridine;2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;hexakis(iridium);2-(4-methoxybenzene-6-id-1-yl)pyridine
CID 160211044
Iridium(3+);2-(4-methoxybenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine)
CID 57599380
Iridium(3+);tris(4-methyl-2-phenylpyridine)
CID 57668838
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;ethyl 2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carboxylate;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium(3+)
CID 58388401
Bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+);methyl 2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carboxylate
CID 58388404
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;ethyl 2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carboxylate;2-(4-fluoro-2-methylbenzene-6-id-1-yl)pyridine;iridium(3+)
CID 58388437
2,6-Bis(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[3-(ethoxymethyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine;iridium(3+)
CID 58850620

Frequently Asked Questions

What is the IUPAC name of iridium(3+);tris(4-methyl-2-(2,2,4,4-tetrafluoro-7H-1,3-benzodioxin-7-id-6-yl)pyridine)?
The IUPAC name of iridium(3+);tris(4-methyl-2-(2,2,4,4-tetrafluoro-7H-1,3-benzodioxin-7-id-6-yl)pyridine) (CID 59736350) is iridium(3+);tris(4-methyl-2-(2,2,4,4-tetrafluoro-7H-1,3-benzodioxin-7-id-6-yl)pyridine).
What is the SMILES notation for iridium(3+);tris(4-methyl-2-(2,2,4,4-tetrafluoro-7H-1,3-benzodioxin-7-id-6-yl)pyridine)?
The canonical SMILES for iridium(3+);tris(4-methyl-2-(2,2,4,4-tetrafluoro-7H-1,3-benzodioxin-7-id-6-yl)pyridine) is Cc1ccnc(-c2[c-]cc3c(c2)C(F)(F)OC(F)(F)O3)c1.Cc1ccnc(-c2[c-]cc3c(c2)C(F)(F)OC(F)(F)O3)c1.Cc1ccnc(-c2[c-]cc3c(c2)C(F)(F)OC(F)(F)O3)c1.[Ir+3].
What is the InChIKey of iridium(3+);tris(4-methyl-2-(2,2,4,4-tetrafluoro-7H-1,3-benzodioxin-7-id-6-yl)pyridine)?
The InChIKey is YGIWBGVZUHCLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/3C14H8F4NO2.Ir/c3*1-8-4-5-19-11(6-8)9-2-3-12-10(7-9)13(15,16)21-14(17,18)20-12;/h3*3-7H,1H3;/q3*-1;+3.
What are the key properties of iridium(3+);tris(4-methyl-2-(2,2,4,4-tetrafluoro-7H-1,3-benzodioxin-7-id-6-yl)pyridine)?
iridium(3+);tris(4-methyl-2-(2,2,4,4-tetrafluoro-7H-1,3-benzodioxin-7-id-6-yl)pyridine) has a molecular weight of 1086.86 g/mol, XLogP of 11.59, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);tris(4-methyl-2-(2,2,4,4-tetrafluoro-7H-1,3-benzodioxin-7-id-6-yl)pyridine) is sourced from PubChem (CID 59736350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).