iridium;4-(trifluoromethyl)-2-[5-[4-(trifluoromethyl)-2-pyridinyl]pyrrol-1-id-2-yl]pyridine;tricyanide

C19H8F6IrN6-4 — CID 58672260

IUPACiridium;4-(trifluoromethyl)-2-[5-[4-(trifluoromethyl)-2-pyridinyl]pyrrol-1-id-2-yl]pyridine;tricyanide
SMILESFC(F)(F)c1ccnc(-c2ccc(-c3cc(C(F)(F)F)ccn3)[n-]2)c1.[C-]#N.[C-]#N.[C-]#N.[Ir]
InChIInChI=1S/C16H8F6N3.3CN.Ir/c17-15(18,19)9-3-5-23-13(7-9)11-1-2-12(25-11)14-8-10(4-6-24-14)16(20,21)22;3*1-2;/h1-8H;;;;/q4*-1;
InChIKeyYMIYAMOJZXOUGS-UHFFFAOYSA-N
MW626.52 g/mol
LogP5.09
Rot. Bonds2

About iridium;4-(trifluoromethyl)-2-[5-[4-(trifluoromethyl)-2-pyridinyl]pyrrol-1-id-2-yl]pyridine;tricyanide

iridium;4-(trifluoromethyl)-2-[5-[4-(trifluoromethyl)-2-pyridinyl]pyrrol-1-id-2-yl]pyridine;tricyanide (PubChem CID 58672260) has the molecular formula C19H8F6IrN6-4 and a molecular weight of 626.52 g/mol. Its IUPAC name is iridium;4-(trifluoromethyl)-2-[5-[4-(trifluoromethyl)-2-pyridinyl]pyrrol-1-id-2-yl]pyridine;tricyanide.

Molecular Properties

Compound Nameiridium;4-(trifluoromethyl)-2-[5-[4-(trifluoromethyl)-2-pyridinyl]pyrrol-1-id-2-yl]pyridine;tricyanide
PubChem CID58672260
Molecular FormulaC19H8F6IrN6-4
Molecular Weight626.52 g/mol
Exact Mass627.04
IUPAC Nameiridium;4-(trifluoromethyl)-2-[5-[4-(trifluoromethyl)-2-pyridinyl]pyrrol-1-id-2-yl]pyridine;tricyanide
SMILESFC(F)(F)c1ccnc(-c2ccc(-c3cc(C(F)(F)F)ccn3)[n-]2)c1.[C-]#N.[C-]#N.[C-]#N.[Ir]
InChIInChI=1S/C16H8F6N3.3CN.Ir/c17-15(18,19)9-3-5-23-13(7-9)11-1-2-12(25-11)14-8-10(4-6-24-14)16(20,21)22;3*1-2;/h1-8H;;;;/q4*-1;
InChIKeyYMIYAMOJZXOUGS-UHFFFAOYSA-N
XLogP5.09
TPSA111.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.52
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2,4-Difluorophenyl)-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene
CID 5233210
4-Tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium
CID 170518286
Bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;2-pyridin-2-ylpyridine
CID 170518302
Bis(2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine);platinum(2+)
CID 139127932
2-[3,5-bis(trifluoromethyl)-1H-pyrrol-2-yl]pyridine
CID 139136040
Acetonitrile;2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;copper(1+)
CID 139136042
Bis(2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine);iron(2+);oxolane
CID 139139614
Bis(2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine);nickel(2+);oxolane
CID 139139981
Bis(acetonitrile);2,6-dipyridin-2-ylpyridine;ruthenium(2+);4-(trifluoromethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]pyridine;dihexafluorophosphate
CID 139171244
Oxidanium;palladium(2+);2-(5-pyridin-2-ylpyrrol-1-id-2-yl)pyridine;trifluoromethanesulfonate;hydrate
CID 168337797
copper 1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 176423549
2-(2,4-Difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 20625479

Frequently Asked Questions

What is the IUPAC name of iridium;4-(trifluoromethyl)-2-[5-[4-(trifluoromethyl)-2-pyridinyl]pyrrol-1-id-2-yl]pyridine;tricyanide?
The IUPAC name of iridium;4-(trifluoromethyl)-2-[5-[4-(trifluoromethyl)-2-pyridinyl]pyrrol-1-id-2-yl]pyridine;tricyanide (CID 58672260) is iridium;4-(trifluoromethyl)-2-[5-[4-(trifluoromethyl)-2-pyridinyl]pyrrol-1-id-2-yl]pyridine;tricyanide.
What is the SMILES notation for iridium;4-(trifluoromethyl)-2-[5-[4-(trifluoromethyl)-2-pyridinyl]pyrrol-1-id-2-yl]pyridine;tricyanide?
The canonical SMILES for iridium;4-(trifluoromethyl)-2-[5-[4-(trifluoromethyl)-2-pyridinyl]pyrrol-1-id-2-yl]pyridine;tricyanide is FC(F)(F)c1ccnc(-c2ccc(-c3cc(C(F)(F)F)ccn3)[n-]2)c1.[C-]#N.[C-]#N.[C-]#N.[Ir].
What is the InChIKey of iridium;4-(trifluoromethyl)-2-[5-[4-(trifluoromethyl)-2-pyridinyl]pyrrol-1-id-2-yl]pyridine;tricyanide?
The InChIKey is YMIYAMOJZXOUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F6N3.3CN.Ir/c17-15(18,19)9-3-5-23-13(7-9)11-1-2-12(25-11)14-8-10(4-6-24-14)16(20,21)22;3*1-2;/h1-8H;;;;/q4*-1;.
What are the key properties of iridium;4-(trifluoromethyl)-2-[5-[4-(trifluoromethyl)-2-pyridinyl]pyrrol-1-id-2-yl]pyridine;tricyanide?
iridium;4-(trifluoromethyl)-2-[5-[4-(trifluoromethyl)-2-pyridinyl]pyrrol-1-id-2-yl]pyridine;tricyanide has a molecular weight of 626.52 g/mol, XLogP of 5.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;4-(trifluoromethyl)-2-[5-[4-(trifluoromethyl)-2-pyridinyl]pyrrol-1-id-2-yl]pyridine;tricyanide is sourced from PubChem (CID 58672260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).