2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;tris(iridium);2-phenylpyridine;bis(pyridine-2-carboxylic acid)

C47H30F8Ir3N5O4-3 — CID 159992137

IUPAC2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;tris(iridium);2-phenylpyridine;bis(pyridine-2-carboxylic acid)
SMILESFC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C13H6F6N.C11H6F2N.C11H8N.2C6H5NO2.3Ir/c14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*8-6(9)5-3-1-2-4-7-5;;;/h1-5,7H;1-4,6-7H;1-6,8-9H;2*1-4H,(H,8,9);;;/q3*-1;;;;;
InChIKeyLGYSZKRTQVWLHT-UHFFFAOYSA-N
MW1457.42 g/mol
LogP11.51
Rot. Bonds5

About 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;tris(iridium);2-phenylpyridine;bis(pyridine-2-carboxylic acid)

2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;tris(iridium);2-phenylpyridine;bis(pyridine-2-carboxylic acid) (PubChem CID 159992137) has the molecular formula C47H30F8Ir3N5O4-3 and a molecular weight of 1457.42 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;tris(iridium);2-phenylpyridine;bis(pyridine-2-carboxylic acid).

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;tris(iridium);2-phenylpyridine;bis(pyridine-2-carboxylic acid)
PubChem CID159992137
Molecular FormulaC47H30F8Ir3N5O4-3
Molecular Weight1457.42 g/mol
Exact Mass1459.11
IUPAC Name2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;tris(iridium);2-phenylpyridine;bis(pyridine-2-carboxylic acid)
SMILESFC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C13H6F6N.C11H6F2N.C11H8N.2C6H5NO2.3Ir/c14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*8-6(9)5-3-1-2-4-7-5;;;/h1-5,7H;1-4,6-7H;1-6,8-9H;2*1-4H,(H,8,9);;;/q3*-1;;;;;
InChIKeyLGYSZKRTQVWLHT-UHFFFAOYSA-N
XLogP11.51
TPSA139.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001457.42
LogP ≤ 511.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;tris(iridium);2-phenylpyridine;bis(pyridine-2-carboxylic acid) with MolForge

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Related Compounds

Bis(2-(4,6-difluorophenyl)pyridinato-C2,N)(picolinato)iridium(III)
CID 71306701
methanol;bis(6-(6-pyridin-2-yl-2-pyridinyl)pyridine-2-carboxylate);bis(terbium(3+));tetrakis((Z)-1,1,1-trifluoro-4-oxopent-2-en-2-olate)
CID 139140582
Vanadium picolinate
CID 129717522
Iridium;pyridine-2-carboxylic acid;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 23568192
Iridium;pyridine-2-carboxylic acid;2,2,2-trifluoro-1-(4-pyridin-2-ylbenzene-5-id-1-yl)ethanone
CID 23568194
Iridium;pyridine-2-carboxylic acid;2-[5-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine
CID 23568214
tris(pyridine-2-carboxylato-kappa(2)N,O)chromium
CID 24883444
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pyridine-2-carboxylic acid
CID 57527662
Iridium;2-phenyl-4,6-bis(trifluoromethyl)pyridine;pyridine-2-carboxylic acid
CID 57623718
2-[2,4-Difluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pyridine-2-carboxylic acid
CID 57935308
2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[5-methyl-3-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;2-pyridin-2-ylpyridine;ruthenium(1+)
CID 58510481
Iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine;pyridine-2-carboxylic acid
CID 59005871

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;tris(iridium);2-phenylpyridine;bis(pyridine-2-carboxylic acid)?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;tris(iridium);2-phenylpyridine;bis(pyridine-2-carboxylic acid) (CID 159992137) is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;tris(iridium);2-phenylpyridine;bis(pyridine-2-carboxylic acid).
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;tris(iridium);2-phenylpyridine;bis(pyridine-2-carboxylic acid)?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;tris(iridium);2-phenylpyridine;bis(pyridine-2-carboxylic acid) is FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;tris(iridium);2-phenylpyridine;bis(pyridine-2-carboxylic acid)?
The InChIKey is LGYSZKRTQVWLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F6N.C11H6F2N.C11H8N.2C6H5NO2.3Ir/c14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*8-6(9)5-3-1-2-4-7-5;;;/h1-5,7H;1-4,6-7H;1-6,8-9H;2*1-4H,(H,8,9);;;/q3*-1;;;;;.
What are the key properties of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;tris(iridium);2-phenylpyridine;bis(pyridine-2-carboxylic acid)?
2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;tris(iridium);2-phenylpyridine;bis(pyridine-2-carboxylic acid) has a molecular weight of 1457.42 g/mol, XLogP of 11.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;tris(iridium);2-phenylpyridine;bis(pyridine-2-carboxylic acid) is sourced from PubChem (CID 159992137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).