iridium(3+);2-(1H-pyrazol-5-yl)pyridine;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;bis(2-(3,4,5-trifluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine)

C64H27BF36IrN5 — CID 162405828

IUPACiridium(3+);2-(1H-pyrazol-5-yl)pyridine;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;bis(2-(3,4,5-trifluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine)
SMILESFC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.Fc1[c-]c(-c2ccc(C(F)(F)F)cn2)cc(F)c1F.Fc1[c-]c(-c2ccc(C(F)(F)F)cn2)cc(F)c1F.[Ir+3].c1ccc(-c2ccn[nH]2)nc1
InChIInChI=1S/C32H12BF24.2C12H4F6N.C8H7N3.Ir/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;2*13-8-3-6(4-9(14)11(8)15)10-2-1-7(5-19-10)12(16,17)18;1-2-5-9-7(3-1)8-4-6-10-11-8;/h1-12H;2*1-3,5H;1-6H,(H,10,11);/q3*-1;;+3
InChIKeyUHSYDPLFKPXQIO-UHFFFAOYSA-N
MW1752.91 g/mol
LogP20.65
Rot. Bonds7

About iridium(3+);2-(1H-pyrazol-5-yl)pyridine;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;bis(2-(3,4,5-trifluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine)

iridium(3+);2-(1H-pyrazol-5-yl)pyridine;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;bis(2-(3,4,5-trifluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine) (PubChem CID 162405828) has the molecular formula C64H27BF36IrN5 and a molecular weight of 1752.91 g/mol. Its IUPAC name is iridium(3+);2-(1H-pyrazol-5-yl)pyridine;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;bis(2-(3,4,5-trifluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine).

Molecular Properties

Compound Nameiridium(3+);2-(1H-pyrazol-5-yl)pyridine;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;bis(2-(3,4,5-trifluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine)
PubChem CID162405828
Molecular FormulaC64H27BF36IrN5
Molecular Weight1752.91 g/mol
Exact Mass1753.14
IUPAC Nameiridium(3+);2-(1H-pyrazol-5-yl)pyridine;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;bis(2-(3,4,5-trifluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine)
SMILESFC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.Fc1[c-]c(-c2ccc(C(F)(F)F)cn2)cc(F)c1F.Fc1[c-]c(-c2ccc(C(F)(F)F)cn2)cc(F)c1F.[Ir+3].c1ccc(-c2ccn[nH]2)nc1
InChIInChI=1S/C32H12BF24.2C12H4F6N.C8H7N3.Ir/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;2*13-8-3-6(4-9(14)11(8)15)10-2-1-7(5-19-10)12(16,17)18;1-2-5-9-7(3-1)8-4-6-10-11-8;/h1-12H;2*1-3,5H;1-6H,(H,10,11);/q3*-1;;+3
InChIKeyUHSYDPLFKPXQIO-UHFFFAOYSA-N
XLogP20.65
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms107
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001752.91
LogP ≤ 520.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze iridium(3+);2-(1H-pyrazol-5-yl)pyridine;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;bis(2-(3,4,5-trifluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine) with MolForge

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Related Compounds

GW-6604
CID 9861063
4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]pyridine
CID 3575503
2-(4-fluorophenyl)-4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)pyridine
CID 9858084
2-(4-Isopropylphenyl)-4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)pyridine
CID 11717091
4-[3-(4-fluorophenyl)-5-(3-phenylpropyl)-1H-pyrazol-4-yl]pyridine
CID 24821653
2-[4-methylphenyl]-4-(3-pyridin-2-yl-1H-pyrazol-4-yl pyridine
CID 9836405
2-[4-(trifluoromethyl)phenyl]-4-(3-pyridin-2-yl-1H-pyrazol-4-yl)pyridine
CID 9925372
2-[5-(1-Phenethyl-piperidin-4-yl)-2H-pyrazol-3-yl]-pyridine
CID 10688035
2-[3-(trifluoromethyl)phenyl]-4-(3-pyridin-2-yl-1H-pyrazol-4-yl)pyridine
CID 11588676
2-[2-fluorophenyl]-4-(3-pyridin-2-yl-1H-pyrazol-4-yl)pyridine
CID 11638261
2-[3-methylphenyl]-4-(3-pyridin-2-yl-1H-pyrazol-4-yl)pyridine
CID 11716589
4-(5-(1-methylpiperidin-4-yl)-3-(3-(trifluoromethyl)phenyl)-1H-pyrazol-4-yl)pyridine
CID 22037370

Frequently Asked Questions

What is the IUPAC name of iridium(3+);2-(1H-pyrazol-5-yl)pyridine;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;bis(2-(3,4,5-trifluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine)?
The IUPAC name of iridium(3+);2-(1H-pyrazol-5-yl)pyridine;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;bis(2-(3,4,5-trifluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine) (CID 162405828) is iridium(3+);2-(1H-pyrazol-5-yl)pyridine;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;bis(2-(3,4,5-trifluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine).
What is the SMILES notation for iridium(3+);2-(1H-pyrazol-5-yl)pyridine;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;bis(2-(3,4,5-trifluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine)?
The canonical SMILES for iridium(3+);2-(1H-pyrazol-5-yl)pyridine;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;bis(2-(3,4,5-trifluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine) is FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.Fc1[c-]c(-c2ccc(C(F)(F)F)cn2)cc(F)c1F.Fc1[c-]c(-c2ccc(C(F)(F)F)cn2)cc(F)c1F.[Ir+3].c1ccc(-c2ccn[nH]2)nc1.
What is the InChIKey of iridium(3+);2-(1H-pyrazol-5-yl)pyridine;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;bis(2-(3,4,5-trifluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine)?
The InChIKey is UHSYDPLFKPXQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.2C12H4F6N.C8H7N3.Ir/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;2*13-8-3-6(4-9(14)11(8)15)10-2-1-7(5-19-10)12(16,17)18;1-2-5-9-7(3-1)8-4-6-10-11-8;/h1-12H;2*1-3,5H;1-6H,(H,10,11);/q3*-1;;+3.
What are the key properties of iridium(3+);2-(1H-pyrazol-5-yl)pyridine;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;bis(2-(3,4,5-trifluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine)?
iridium(3+);2-(1H-pyrazol-5-yl)pyridine;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;bis(2-(3,4,5-trifluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine) has a molecular weight of 1752.91 g/mol, XLogP of 20.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);2-(1H-pyrazol-5-yl)pyridine;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;bis(2-(3,4,5-trifluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine) is sourced from PubChem (CID 162405828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).