iridium(3+);methane;tris(2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine);2-[3-(trifluoromethyl)phenyl]pyridine

C49H33F12IrN4 — CID 158766917

IUPACiridium(3+);methane;tris(2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine);2-[3-(trifluoromethyl)phenyl]pyridine
SMILESC.FC(F)(F)c1cc[c-]c(-c2ccccn2)c1.FC(F)(F)c1cc[c-]c(-c2ccccn2)c1.FC(F)(F)c1cc[c-]c(-c2ccccn2)c1.FC(F)(F)c1cccc(-c2ccccn2)c1.[Ir+3]
InChIInChI=1S/C12H8F3N.3C12H7F3N.CH4.Ir/c4*13-12(14,15)10-5-3-4-9(8-10)11-6-1-2-7-16-11;;/h1-8H;3*1-3,5-8H;1H4;/q;3*-1;;+3
InChIKeyMQWYBCVZNUPFOH-UHFFFAOYSA-N
MW1098.02 g/mol
LogP15.10
Rot. Bonds4

About iridium(3+);methane;tris(2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine);2-[3-(trifluoromethyl)phenyl]pyridine

iridium(3+);methane;tris(2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine);2-[3-(trifluoromethyl)phenyl]pyridine (PubChem CID 158766917) has the molecular formula C49H33F12IrN4 and a molecular weight of 1098.02 g/mol. Its IUPAC name is iridium(3+);methane;tris(2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine);2-[3-(trifluoromethyl)phenyl]pyridine.

Molecular Properties

Compound Nameiridium(3+);methane;tris(2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine);2-[3-(trifluoromethyl)phenyl]pyridine
PubChem CID158766917
Molecular FormulaC49H33F12IrN4
Molecular Weight1098.02 g/mol
Exact Mass1098.21
IUPAC Nameiridium(3+);methane;tris(2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine);2-[3-(trifluoromethyl)phenyl]pyridine
SMILESC.FC(F)(F)c1cc[c-]c(-c2ccccn2)c1.FC(F)(F)c1cc[c-]c(-c2ccccn2)c1.FC(F)(F)c1cc[c-]c(-c2ccccn2)c1.FC(F)(F)c1cccc(-c2ccccn2)c1.[Ir+3]
InChIInChI=1S/C12H8F3N.3C12H7F3N.CH4.Ir/c4*13-12(14,15)10-5-3-4-9(8-10)11-6-1-2-7-16-11;;/h1-8H;3*1-3,5-8H;1H4;/q;3*-1;;+3
InChIKeyMQWYBCVZNUPFOH-UHFFFAOYSA-N
XLogP15.10
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001098.02
LogP ≤ 515.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tetrakis(N-methyl-4-pyridiniumyl)porphine manganese(III) complex
CID 5486195
4'-(4-Pyridyl)-2,2':6',2''-terpyridine
CID 11438308
2,2':4',2''-Terpyridine, 6'-(2-pyridinyl)-
CID 9972674
3-(2,2-Dipyridin-3-ylethyl)-2-[3-(trifluoromethyl)phenyl]pyridine
CID 66829417
Nemertelline
CID 3042423
ZINC;5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-methylpyridin-4-ylidene)porphyrin-22-ide
CID 5489106
Pyridoclax
CID 92042827
Zinc tetra(4-N-methylpyridyl)porphine
CID 4547397
1,4-Di((2,2':6',2''-terpyridin)-4'-yl)benzene
CID 5103711
Tris[2-(2,4-difluorophenyl)pyridine]iridium(III)
CID 11491171
1,2-Bis(4'-methyl-2,2'-bipyridin-4-yl)ethane
CID 15771932
Tris(2-phenylpyridine)iridium
CID 45358635

Frequently Asked Questions

What is the IUPAC name of iridium(3+);methane;tris(2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine);2-[3-(trifluoromethyl)phenyl]pyridine?
The IUPAC name of iridium(3+);methane;tris(2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine);2-[3-(trifluoromethyl)phenyl]pyridine (CID 158766917) is iridium(3+);methane;tris(2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine);2-[3-(trifluoromethyl)phenyl]pyridine.
What is the SMILES notation for iridium(3+);methane;tris(2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine);2-[3-(trifluoromethyl)phenyl]pyridine?
The canonical SMILES for iridium(3+);methane;tris(2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine);2-[3-(trifluoromethyl)phenyl]pyridine is C.FC(F)(F)c1cc[c-]c(-c2ccccn2)c1.FC(F)(F)c1cc[c-]c(-c2ccccn2)c1.FC(F)(F)c1cc[c-]c(-c2ccccn2)c1.FC(F)(F)c1cccc(-c2ccccn2)c1.[Ir+3].
What is the InChIKey of iridium(3+);methane;tris(2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine);2-[3-(trifluoromethyl)phenyl]pyridine?
The InChIKey is MQWYBCVZNUPFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N.3C12H7F3N.CH4.Ir/c4*13-12(14,15)10-5-3-4-9(8-10)11-6-1-2-7-16-11;;/h1-8H;3*1-3,5-8H;1H4;/q;3*-1;;+3.
What are the key properties of iridium(3+);methane;tris(2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine);2-[3-(trifluoromethyl)phenyl]pyridine?
iridium(3+);methane;tris(2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine);2-[3-(trifluoromethyl)phenyl]pyridine has a molecular weight of 1098.02 g/mol, XLogP of 15.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);methane;tris(2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine);2-[3-(trifluoromethyl)phenyl]pyridine is sourced from PubChem (CID 158766917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).