iridium(3+);2-(4-methylbenzene-6-id-1-yl)pyridine;2-[5-pyridin-2-yl-2-(trifluoromethyl)benzene-6-id-1-yl]-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine

C36H22F6IrN3 — CID 58038387

IUPACiridium(3+);2-(4-methylbenzene-6-id-1-yl)pyridine;2-[5-pyridin-2-yl-2-(trifluoromethyl)benzene-6-id-1-yl]-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
SMILESCc1c[c-]c(-c2ccccn2)cc1.FC(F)(F)c1c[c-]c(-c2cccc(-c3[c-]c(-c4ccccn4)ccc3C(F)(F)F)n2)cc1.[Ir+3]
InChIInChI=1S/C24H12F6N2.C12H10N.Ir/c25-23(26,27)17-10-7-15(8-11-17)21-5-3-6-22(32-21)18-14-16(20-4-1-2-13-31-20)9-12-19(18)24(28,29)30;1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;/h1-7,9-13H;2-7,9H,1H3;/q-2;-1;+3
InChIKeyGKGNNQQKZDCNQN-UHFFFAOYSA-N
MW802.80 g/mol
LogP9.97
Rot. Bonds4

About iridium(3+);2-(4-methylbenzene-6-id-1-yl)pyridine;2-[5-pyridin-2-yl-2-(trifluoromethyl)benzene-6-id-1-yl]-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine

iridium(3+);2-(4-methylbenzene-6-id-1-yl)pyridine;2-[5-pyridin-2-yl-2-(trifluoromethyl)benzene-6-id-1-yl]-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine (PubChem CID 58038387) has the molecular formula C36H22F6IrN3 and a molecular weight of 802.80 g/mol. Its IUPAC name is iridium(3+);2-(4-methylbenzene-6-id-1-yl)pyridine;2-[5-pyridin-2-yl-2-(trifluoromethyl)benzene-6-id-1-yl]-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine.

Molecular Properties

Compound Nameiridium(3+);2-(4-methylbenzene-6-id-1-yl)pyridine;2-[5-pyridin-2-yl-2-(trifluoromethyl)benzene-6-id-1-yl]-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
PubChem CID58038387
Molecular FormulaC36H22F6IrN3
Molecular Weight802.80 g/mol
Exact Mass803.13
IUPAC Nameiridium(3+);2-(4-methylbenzene-6-id-1-yl)pyridine;2-[5-pyridin-2-yl-2-(trifluoromethyl)benzene-6-id-1-yl]-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
SMILESCc1c[c-]c(-c2ccccn2)cc1.FC(F)(F)c1c[c-]c(-c2cccc(-c3[c-]c(-c4ccccn4)ccc3C(F)(F)F)n2)cc1.[Ir+3]
InChIInChI=1S/C24H12F6N2.C12H10N.Ir/c25-23(26,27)17-10-7-15(8-11-17)21-5-3-6-22(32-21)18-14-16(20-4-1-2-13-31-20)9-12-19(18)24(28,29)30;1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;/h1-7,9-13H;2-7,9H,1H3;/q-2;-1;+3
InChIKeyGKGNNQQKZDCNQN-UHFFFAOYSA-N
XLogP9.97
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.80
LogP ≤ 59.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ir(ppy)3
CID 11388194
Tris[2-(2,4-difluorophenyl)pyridine]iridium(III)
CID 11491171
Iridium;tris(2-phenylpyridine)
CID 23386734
(2-(4-methyl-5-phenyl-2-pyridinyl-kappaN)phenyl-kappaC)bis(2-(2-pyridinyl-kappaN)phenyl-kappaC) Iridium
CID 59546880
Tris(benzo(h)quinoline-c10,n)iridium(III)
CID 59734800
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(chloroiridium(2+));tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine)
CID 11263358
Di-mu-chlorotetrakis[3,5-difluoro-2-(2-pyridinyl-kappaN)phenyl-kappaC]diiridium
CID 54719003
Iridium;tris(2-phenylpyridine)
CID 71433583
Bis(chloroiridium(2+));tetrakis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine)
CID 139242616
Tris[(2-(2-pyridinyl-KN)-5-(trifluoromethyl)phenyl-KC]iridium(III)
CID 156620958

Frequently Asked Questions

What is the IUPAC name of iridium(3+);2-(4-methylbenzene-6-id-1-yl)pyridine;2-[5-pyridin-2-yl-2-(trifluoromethyl)benzene-6-id-1-yl]-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
The IUPAC name of iridium(3+);2-(4-methylbenzene-6-id-1-yl)pyridine;2-[5-pyridin-2-yl-2-(trifluoromethyl)benzene-6-id-1-yl]-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine (CID 58038387) is iridium(3+);2-(4-methylbenzene-6-id-1-yl)pyridine;2-[5-pyridin-2-yl-2-(trifluoromethyl)benzene-6-id-1-yl]-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine.
What is the SMILES notation for iridium(3+);2-(4-methylbenzene-6-id-1-yl)pyridine;2-[5-pyridin-2-yl-2-(trifluoromethyl)benzene-6-id-1-yl]-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
The canonical SMILES for iridium(3+);2-(4-methylbenzene-6-id-1-yl)pyridine;2-[5-pyridin-2-yl-2-(trifluoromethyl)benzene-6-id-1-yl]-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine is Cc1c[c-]c(-c2ccccn2)cc1.FC(F)(F)c1c[c-]c(-c2cccc(-c3[c-]c(-c4ccccn4)ccc3C(F)(F)F)n2)cc1.[Ir+3].
What is the InChIKey of iridium(3+);2-(4-methylbenzene-6-id-1-yl)pyridine;2-[5-pyridin-2-yl-2-(trifluoromethyl)benzene-6-id-1-yl]-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
The InChIKey is GKGNNQQKZDCNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12F6N2.C12H10N.Ir/c25-23(26,27)17-10-7-15(8-11-17)21-5-3-6-22(32-21)18-14-16(20-4-1-2-13-31-20)9-12-19(18)24(28,29)30;1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;/h1-7,9-13H;2-7,9H,1H3;/q-2;-1;+3.
What are the key properties of iridium(3+);2-(4-methylbenzene-6-id-1-yl)pyridine;2-[5-pyridin-2-yl-2-(trifluoromethyl)benzene-6-id-1-yl]-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
iridium(3+);2-(4-methylbenzene-6-id-1-yl)pyridine;2-[5-pyridin-2-yl-2-(trifluoromethyl)benzene-6-id-1-yl]-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine has a molecular weight of 802.80 g/mol, XLogP of 9.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);2-(4-methylbenzene-6-id-1-yl)pyridine;2-[5-pyridin-2-yl-2-(trifluoromethyl)benzene-6-id-1-yl]-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 58038387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).