iridium;2-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]-5-(trifluoromethyl)pyridine;pyridine-2-carboxylic acid

C28H16F9IrN2O2- — CID 59859317

IUPACiridium;2-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]-5-(trifluoromethyl)pyridine;pyridine-2-carboxylic acid
SMILESCC1(C(F)(F)F)c2cc(-c3ccc(C(F)(F)F)cn3)[c-]cc2-c2ccc(C(F)(F)F)cc21.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C22H11F9N.C6H5NO2.Ir/c1-19(22(29,30)31)16-8-11(18-7-4-13(10-32-18)21(26,27)28)2-5-14(16)15-6-3-12(9-17(15)19)20(23,24)25;8-6(9)5-3-1-2-4-7-5;/h3-10H,1H3;1-4H,(H,8,9);/q-1;;
InChIKeyGREUZCJOSBZUSE-UHFFFAOYSA-N
MW775.65 g/mol
LogP8.21
Rot. Bonds2

About iridium;2-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]-5-(trifluoromethyl)pyridine;pyridine-2-carboxylic acid

iridium;2-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]-5-(trifluoromethyl)pyridine;pyridine-2-carboxylic acid (PubChem CID 59859317) has the molecular formula C28H16F9IrN2O2- and a molecular weight of 775.65 g/mol. Its IUPAC name is iridium;2-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]-5-(trifluoromethyl)pyridine;pyridine-2-carboxylic acid.

Molecular Properties

Compound Nameiridium;2-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]-5-(trifluoromethyl)pyridine;pyridine-2-carboxylic acid
PubChem CID59859317
Molecular FormulaC28H16F9IrN2O2-
Molecular Weight775.65 g/mol
Exact Mass776.07
IUPAC Nameiridium;2-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]-5-(trifluoromethyl)pyridine;pyridine-2-carboxylic acid
SMILESCC1(C(F)(F)F)c2cc(-c3ccc(C(F)(F)F)cn3)[c-]cc2-c2ccc(C(F)(F)F)cc21.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C22H11F9N.C6H5NO2.Ir/c1-19(22(29,30)31)16-8-11(18-7-4-13(10-32-18)21(26,27)28)2-5-14(16)15-6-3-12(9-17(15)19)20(23,24)25;8-6(9)5-3-1-2-4-7-5;/h3-10H,1H3;1-4H,(H,8,9);/q-1;;
InChIKeyGREUZCJOSBZUSE-UHFFFAOYSA-N
XLogP8.21
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.65
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,3'-Dibutyl-9,9'-spirobi[8-oxa-1$l^{5}-aza-9$l^{4}-cuprabicyclo[4.3.0]nona-1(6),2,4-triene]-7,7'-dione
CID 71594095
3,3'-Dibutyl-9,9'-spirobi[8-oxa-1$l^{5}-aza-9$l^{4}-cadmabicyclo[4.3.0]nona-1(6),2,4-triene]-7,7'-dione
CID 71594096
3,3'-Dibutyl-9,9'-spirobi[8-oxa-1$l^{5}-aza-9$l^{4}-zincabicyclo[4.3.0]nona-1(6),2,4-triene]-7,7'-dione
CID 71594097
3,3'-Dibutyl-9,9'-spirobi[8-oxa-1$l^{5}-aza-9$l^{4}-manganabicyclo[4.3.0]nona-1(6),2,4-triene]-7,7'-dione
CID 71594098
3,3'-Dibutyl-9,9'-spirobi[8-oxa-1$l^{5}-aza-9$l^{4}-ferrabicyclo[4.3.0]nona-1(6),2,4-triene]-7,7'-dione
CID 71594099
Tris(5-butylpyridine-2-carboxylic acid);iron
CID 91867238
4-[3-[2-(trifluoromethyl)phenyl]phenyl]pyridine-2-carboxylic Acid
CID 11739400
5-[Phenyl-[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]pyridine-2-carboxylic acid
CID 21333376
5-[Tris[3-(trifluoromethyl)phenyl]methyl]pyridine-2-carboxylic acid
CID 21333384
5-[Diphenyl-[2-(trifluoromethyl)phenyl]methyl]pyridine-2-carboxylic acid
CID 21333395
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

Frequently Asked Questions

What is the IUPAC name of iridium;2-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]-5-(trifluoromethyl)pyridine;pyridine-2-carboxylic acid?
The IUPAC name of iridium;2-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]-5-(trifluoromethyl)pyridine;pyridine-2-carboxylic acid (CID 59859317) is iridium;2-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]-5-(trifluoromethyl)pyridine;pyridine-2-carboxylic acid.
What is the SMILES notation for iridium;2-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]-5-(trifluoromethyl)pyridine;pyridine-2-carboxylic acid?
The canonical SMILES for iridium;2-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]-5-(trifluoromethyl)pyridine;pyridine-2-carboxylic acid is CC1(C(F)(F)F)c2cc(-c3ccc(C(F)(F)F)cn3)[c-]cc2-c2ccc(C(F)(F)F)cc21.O=C(O)c1ccccn1.[Ir].
What is the InChIKey of iridium;2-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]-5-(trifluoromethyl)pyridine;pyridine-2-carboxylic acid?
The InChIKey is GREUZCJOSBZUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11F9N.C6H5NO2.Ir/c1-19(22(29,30)31)16-8-11(18-7-4-13(10-32-18)21(26,27)28)2-5-14(16)15-6-3-12(9-17(15)19)20(23,24)25;8-6(9)5-3-1-2-4-7-5;/h3-10H,1H3;1-4H,(H,8,9);/q-1;;.
What are the key properties of iridium;2-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]-5-(trifluoromethyl)pyridine;pyridine-2-carboxylic acid?
iridium;2-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]-5-(trifluoromethyl)pyridine;pyridine-2-carboxylic acid has a molecular weight of 775.65 g/mol, XLogP of 8.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]-5-(trifluoromethyl)pyridine;pyridine-2-carboxylic acid is sourced from PubChem (CID 59859317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).