2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;1,1,1,3,3,3-hexafluoro-2-pyridin-2-ylpropan-2-ol;iridium

C22H13F12IrN2O- — CID 59005633

IUPAC2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;1,1,1,3,3,3-hexafluoro-2-pyridin-2-ylpropan-2-ol;iridium
SMILESCc1ccnc(-c2[c-]c(C(F)(F)F)cc(C(F)(F)F)c2)c1.OC(c1ccccn1)(C(F)(F)F)C(F)(F)F.[Ir]
InChIInChI=1S/C14H8F6N.C8H5F6NO.Ir/c1-8-2-3-21-12(4-8)9-5-10(13(15,16)17)7-11(6-9)14(18,19)20;9-7(10,11)6(16,8(12,13)14)5-3-1-2-4-15-5;/h2-5,7H,1H3;1-4,16H;/q-1;;
InChIKeyBEZSCOSCOOJPBX-UHFFFAOYSA-N
MW741.55 g/mol
LogP7.29
Rot. Bonds2

About 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;1,1,1,3,3,3-hexafluoro-2-pyridin-2-ylpropan-2-ol;iridium

2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;1,1,1,3,3,3-hexafluoro-2-pyridin-2-ylpropan-2-ol;iridium (PubChem CID 59005633) has the molecular formula C22H13F12IrN2O- and a molecular weight of 741.55 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;1,1,1,3,3,3-hexafluoro-2-pyridin-2-ylpropan-2-ol;iridium.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;1,1,1,3,3,3-hexafluoro-2-pyridin-2-ylpropan-2-ol;iridium
PubChem CID59005633
Molecular FormulaC22H13F12IrN2O-
Molecular Weight741.55 g/mol
Exact Mass742.05
IUPAC Name2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;1,1,1,3,3,3-hexafluoro-2-pyridin-2-ylpropan-2-ol;iridium
SMILESCc1ccnc(-c2[c-]c(C(F)(F)F)cc(C(F)(F)F)c2)c1.OC(c1ccccn1)(C(F)(F)F)C(F)(F)F.[Ir]
InChIInChI=1S/C14H8F6N.C8H5F6NO.Ir/c1-8-2-3-21-12(4-8)9-5-10(13(15,16)17)7-11(6-9)14(18,19)20;9-7(10,11)6(16,8(12,13)14)5-3-1-2-4-15-5;/h2-5,7H,1H3;1-4,16H;/q-1;;
InChIKeyBEZSCOSCOOJPBX-UHFFFAOYSA-N
XLogP7.29
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.55
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;1,1,1,3,3,3-hexafluoro-2-pyridin-2-ylpropan-2-ol;iridium with MolForge

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Related Compounds

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(+-)-cis-2,6-Dimethyl-alpha-phenyl-alpha-2-pyridyl-1-piperidinebutanol monohydrochloride
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CID 135520428
4-(2,6-Dimethylpiperidin-1-yl)-1-phenyl-1-pyridin-2-ylbutan-1-ol
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CID 18177363
2-Pyridinemethanol, alpha-(1-methyl-2-(1-pyrrolidinyl)ethyl)-alpha-phenyl-
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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;1,1,1,3,3,3-hexafluoro-2-pyridin-2-ylpropan-2-ol;iridium?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;1,1,1,3,3,3-hexafluoro-2-pyridin-2-ylpropan-2-ol;iridium (CID 59005633) is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;1,1,1,3,3,3-hexafluoro-2-pyridin-2-ylpropan-2-ol;iridium.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;1,1,1,3,3,3-hexafluoro-2-pyridin-2-ylpropan-2-ol;iridium?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;1,1,1,3,3,3-hexafluoro-2-pyridin-2-ylpropan-2-ol;iridium is Cc1ccnc(-c2[c-]c(C(F)(F)F)cc(C(F)(F)F)c2)c1.OC(c1ccccn1)(C(F)(F)F)C(F)(F)F.[Ir].
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;1,1,1,3,3,3-hexafluoro-2-pyridin-2-ylpropan-2-ol;iridium?
The InChIKey is BEZSCOSCOOJPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F6N.C8H5F6NO.Ir/c1-8-2-3-21-12(4-8)9-5-10(13(15,16)17)7-11(6-9)14(18,19)20;9-7(10,11)6(16,8(12,13)14)5-3-1-2-4-15-5;/h2-5,7H,1H3;1-4,16H;/q-1;;.
What are the key properties of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;1,1,1,3,3,3-hexafluoro-2-pyridin-2-ylpropan-2-ol;iridium?
2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;1,1,1,3,3,3-hexafluoro-2-pyridin-2-ylpropan-2-ol;iridium has a molecular weight of 741.55 g/mol, XLogP of 7.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;1,1,1,3,3,3-hexafluoro-2-pyridin-2-ylpropan-2-ol;iridium is sourced from PubChem (CID 59005633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).