bis(chloroiridium(2+));tetrakis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine)

C48H28Cl2F12Ir2N4 — CID 139242616

IUPACbis(chloroiridium(2+));tetrakis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine)
SMILESCl[Ir+2].Cl[Ir+2].FC(F)(F)c1c[c-]c(-c2ccccn2)cc1.FC(F)(F)c1c[c-]c(-c2ccccn2)cc1.FC(F)(F)c1c[c-]c(-c2ccccn2)cc1.FC(F)(F)c1c[c-]c(-c2ccccn2)cc1
InChIInChI=1S/4C12H7F3N.2ClH.2Ir/c4*13-12(14,15)10-6-4-9(5-7-10)11-3-1-2-8-16-11;;;;/h4*1-4,6-8H;2*1H;;/q4*-1;;;2*+3/p-2
InChIKeyCLHANCWVMUAUTP-UHFFFAOYSA-L
MW1344.10 g/mol
LogP15.64
Rot. Bonds4

About bis(chloroiridium(2+));tetrakis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine)

bis(chloroiridium(2+));tetrakis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine) (PubChem CID 139242616) has the molecular formula C48H28Cl2F12Ir2N4 and a molecular weight of 1344.10 g/mol. Its IUPAC name is bis(chloroiridium(2+));tetrakis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine).

Molecular Properties

Compound Namebis(chloroiridium(2+));tetrakis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine)
PubChem CID139242616
Molecular FormulaC48H28Cl2F12Ir2N4
Molecular Weight1344.10 g/mol
Exact Mass1344.08
IUPAC Namebis(chloroiridium(2+));tetrakis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine)
SMILESCl[Ir+2].Cl[Ir+2].FC(F)(F)c1c[c-]c(-c2ccccn2)cc1.FC(F)(F)c1c[c-]c(-c2ccccn2)cc1.FC(F)(F)c1c[c-]c(-c2ccccn2)cc1.FC(F)(F)c1c[c-]c(-c2ccccn2)cc1
InChIInChI=1S/4C12H7F3N.2ClH.2Ir/c4*13-12(14,15)10-6-4-9(5-7-10)11-3-1-2-8-16-11;;;;/h4*1-4,6-8H;2*1H;;/q4*-1;;;2*+3/p-2
InChIKeyCLHANCWVMUAUTP-UHFFFAOYSA-L
XLogP15.64
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001344.10
LogP ≤ 515.64
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

N,N,N',N'-Tetrakis(2-pyridylmethyl)ethylenediamine
CID 5519
2,3,5,6-Tetrakis(2-pyridyl)pyrazine
CID 3034360
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
Tris[2,2'-bipyridine]ruthenium dichloride
CID 84353
Pyridoclax
CID 92042827
tris(2,2'-bipyridyl)cobalt(III)
CID 161059
Iron(2+), tris(2,2'-bipyridine-N,N')-, dichloride
CID 203609
Iron, tris(2,2'-bipyridine-kappaN1,kappaN1')-, (OC-6-11)-
CID 3032636
cis-Dichlorobis(2,2'-bipyridine)ruthenium(II) dihydrate
CID 2734543

Frequently Asked Questions

What is the IUPAC name of bis(chloroiridium(2+));tetrakis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine)?
The IUPAC name of bis(chloroiridium(2+));tetrakis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine) (CID 139242616) is bis(chloroiridium(2+));tetrakis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine).
What is the SMILES notation for bis(chloroiridium(2+));tetrakis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine)?
The canonical SMILES for bis(chloroiridium(2+));tetrakis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine) is Cl[Ir+2].Cl[Ir+2].FC(F)(F)c1c[c-]c(-c2ccccn2)cc1.FC(F)(F)c1c[c-]c(-c2ccccn2)cc1.FC(F)(F)c1c[c-]c(-c2ccccn2)cc1.FC(F)(F)c1c[c-]c(-c2ccccn2)cc1.
What is the InChIKey of bis(chloroiridium(2+));tetrakis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine)?
The InChIKey is CLHANCWVMUAUTP-UHFFFAOYSA-L. The full InChI is InChI=1S/4C12H7F3N.2ClH.2Ir/c4*13-12(14,15)10-6-4-9(5-7-10)11-3-1-2-8-16-11;;;;/h4*1-4,6-8H;2*1H;;/q4*-1;;;2*+3/p-2.
What are the key properties of bis(chloroiridium(2+));tetrakis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine)?
bis(chloroiridium(2+));tetrakis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine) has a molecular weight of 1344.10 g/mol, XLogP of 15.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(chloroiridium(2+));tetrakis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine) is sourced from PubChem (CID 139242616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).