iridium;7-(trifluoromethyl)-10H-isochromeno[4,3-b]pyridin-10-id-6-one

C13H5F3IrNO2- — CID 59342953

IUPACiridium;7-(trifluoromethyl)-10H-isochromeno[4,3-b]pyridin-10-id-6-one
SMILESO=c1oc2cccnc2c2[c-]ccc(C(F)(F)F)c12.[Ir]
InChIInChI=1S/C13H5F3NO2.Ir/c14-13(15,16)8-4-1-3-7-10(8)12(18)19-9-5-2-6-17-11(7)9;/h1-2,4-6H;/q-1;
InChIKeyHCXAIRWRCVHRIG-UHFFFAOYSA-N
MW456.40 g/mol
LogP3.16
Rot. Bonds

About iridium;7-(trifluoromethyl)-10H-isochromeno[4,3-b]pyridin-10-id-6-one

iridium;7-(trifluoromethyl)-10H-isochromeno[4,3-b]pyridin-10-id-6-one (PubChem CID 59342953) has the molecular formula C13H5F3IrNO2- and a molecular weight of 456.40 g/mol. Its IUPAC name is iridium;7-(trifluoromethyl)-10H-isochromeno[4,3-b]pyridin-10-id-6-one.

Molecular Properties

Compound Nameiridium;7-(trifluoromethyl)-10H-isochromeno[4,3-b]pyridin-10-id-6-one
PubChem CID59342953
Molecular FormulaC13H5F3IrNO2-
Molecular Weight456.40 g/mol
Exact Mass456.99
IUPAC Nameiridium;7-(trifluoromethyl)-10H-isochromeno[4,3-b]pyridin-10-id-6-one
SMILESO=c1oc2cccnc2c2[c-]ccc(C(F)(F)F)c12.[Ir]
InChIInChI=1S/C13H5F3NO2.Ir/c14-13(15,16)8-4-1-3-7-10(8)12(18)19-9-5-2-6-17-11(7)9;/h1-2,4-6H;/q-1;
InChIKeyHCXAIRWRCVHRIG-UHFFFAOYSA-N
XLogP3.16
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.40
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

[6-(Trifluoromethyl)-3-pyridinyl] 2,2-dimethylpropanoate
CID 132991784
Isochromeno[4,3-b]pyridin-6-one
CID 11229366
5H-[1]Benzopyrano[3,4-b]pyridin-5-one
CID 12377596
Furo[3,2-B]pyridin-2(3H)-one
CID 13384344
Pyridin-3-yl 2,6-difluorobenzoate
CID 2804114
[6-(Trifluoromethyl)pyridin-3-yl] 4-propylbenzoate
CID 19765384
[6-(Trifluoromethyl)pyridin-3-yl] 4-ethylbenzoate
CID 19765402
[6-(Trifluoromethyl)-3-pyridinyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 19765428
[6-(Trifluoromethyl)-3-pyridinyl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate
CID 19765439
[6-(Trifluoromethyl)-3-pyridinyl] 4-pentylcyclohexane-1-carboxylate
CID 19765489
[6-(Trifluoromethyl)-3-pyridinyl] 4-hexylcyclohexane-1-carboxylate
CID 19765531
[6-(Trifluoromethyl)-3-pyridinyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 19765596

Frequently Asked Questions

What is the IUPAC name of iridium;7-(trifluoromethyl)-10H-isochromeno[4,3-b]pyridin-10-id-6-one?
The IUPAC name of iridium;7-(trifluoromethyl)-10H-isochromeno[4,3-b]pyridin-10-id-6-one (CID 59342953) is iridium;7-(trifluoromethyl)-10H-isochromeno[4,3-b]pyridin-10-id-6-one.
What is the SMILES notation for iridium;7-(trifluoromethyl)-10H-isochromeno[4,3-b]pyridin-10-id-6-one?
The canonical SMILES for iridium;7-(trifluoromethyl)-10H-isochromeno[4,3-b]pyridin-10-id-6-one is O=c1oc2cccnc2c2[c-]ccc(C(F)(F)F)c12.[Ir].
What is the InChIKey of iridium;7-(trifluoromethyl)-10H-isochromeno[4,3-b]pyridin-10-id-6-one?
The InChIKey is HCXAIRWRCVHRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5F3NO2.Ir/c14-13(15,16)8-4-1-3-7-10(8)12(18)19-9-5-2-6-17-11(7)9;/h1-2,4-6H;/q-1;.
What are the key properties of iridium;7-(trifluoromethyl)-10H-isochromeno[4,3-b]pyridin-10-id-6-one?
iridium;7-(trifluoromethyl)-10H-isochromeno[4,3-b]pyridin-10-id-6-one has a molecular weight of 456.40 g/mol, XLogP of 3.16, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;7-(trifluoromethyl)-10H-isochromeno[4,3-b]pyridin-10-id-6-one is sourced from PubChem (CID 59342953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).