1-(2,4-difluorobenzene-6-id-1-yl)pyrazole;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(2,6-difluoro-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;pentakis(iridium);tris(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

C89H55F15Ir5N17O6-7 — CID 161109770

IUPAC1-(2,4-difluorobenzene-6-id-1-yl)pyrazole;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(2,6-difluoro-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;pentakis(iridium);tris(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
SMILESCc1ccnc(-c2[c-]cc(F)nc2F)c1.Cc1ccnc(-c2[c-]cc(F)nc2F)c1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)n1.Fc1c[c-]c(-n2cccn2)c(F)c1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/2C11H7F2N2.2C11H6F2N.C10H5F2N2.C9H5F2N2.C8H4F3N4.3C6H5NO2.5Ir/c2*1-7-4-5-14-9(6-7)8-2-3-10(12)15-11(8)13;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;11-9-5-4-7(10(12)14-9)8-3-1-2-6-13-8;10-7-2-3-9(8(11)6-7)13-5-1-4-12-13;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;3*8-6(9)5-3-1-2-4-7-5;;;;;/h2*3-6H,1H3;2*1-4,6-7H;1-3,5-6H;1-2,4-6H;1-4H;3*1-4H,(H,8,9);;;;;/q7*-1;;;;;;;;
InChIKeyCVRIZGTUCCVINI-UHFFFAOYSA-N
MW2704.59 g/mol
LogP18.73
Rot. Bonds10

About 1-(2,4-difluorobenzene-6-id-1-yl)pyrazole;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(2,6-difluoro-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;pentakis(iridium);tris(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

1-(2,4-difluorobenzene-6-id-1-yl)pyrazole;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(2,6-difluoro-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;pentakis(iridium);tris(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (PubChem CID 161109770) has the molecular formula C89H55F15Ir5N17O6-7 and a molecular weight of 2704.59 g/mol. Its IUPAC name is 1-(2,4-difluorobenzene-6-id-1-yl)pyrazole;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(2,6-difluoro-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;pentakis(iridium);tris(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

Molecular Properties

Compound Name1-(2,4-difluorobenzene-6-id-1-yl)pyrazole;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(2,6-difluoro-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;pentakis(iridium);tris(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
PubChem CID161109770
Molecular FormulaC89H55F15Ir5N17O6-7
Molecular Weight2704.59 g/mol
Exact Mass2707.25
IUPAC Name1-(2,4-difluorobenzene-6-id-1-yl)pyrazole;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(2,6-difluoro-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;pentakis(iridium);tris(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
SMILESCc1ccnc(-c2[c-]cc(F)nc2F)c1.Cc1ccnc(-c2[c-]cc(F)nc2F)c1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)n1.Fc1c[c-]c(-n2cccn2)c(F)c1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/2C11H7F2N2.2C11H6F2N.C10H5F2N2.C9H5F2N2.C8H4F3N4.3C6H5NO2.5Ir/c2*1-7-4-5-14-9(6-7)8-2-3-10(12)15-11(8)13;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;11-9-5-4-7(10(12)14-9)8-3-1-2-6-13-8;10-7-2-3-9(8(11)6-7)13-5-1-4-12-13;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;3*8-6(9)5-3-1-2-4-7-5;;;;;/h2*3-6H,1H3;2*1-4,6-7H;1-3,5-6H;1-2,4-6H;1-4H;3*1-4H,(H,8,9);;;;;/q7*-1;;;;;;;;
InChIKeyCVRIZGTUCCVINI-UHFFFAOYSA-N
XLogP18.73
TPSA324.28 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds10
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002704.59
LogP ≤ 518.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 1-(2,4-difluorobenzene-6-id-1-yl)pyrazole;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(2,6-difluoro-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;pentakis(iridium);tris(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorobenzene-6-id-1-yl)pyrazole;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(2,6-difluoro-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;pentakis(iridium);tris(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The IUPAC name of 1-(2,4-difluorobenzene-6-id-1-yl)pyrazole;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(2,6-difluoro-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;pentakis(iridium);tris(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (CID 161109770) is 1-(2,4-difluorobenzene-6-id-1-yl)pyrazole;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(2,6-difluoro-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;pentakis(iridium);tris(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.
What is the SMILES notation for 1-(2,4-difluorobenzene-6-id-1-yl)pyrazole;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(2,6-difluoro-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;pentakis(iridium);tris(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The canonical SMILES for 1-(2,4-difluorobenzene-6-id-1-yl)pyrazole;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(2,6-difluoro-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;pentakis(iridium);tris(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is Cc1ccnc(-c2[c-]cc(F)nc2F)c1.Cc1ccnc(-c2[c-]cc(F)nc2F)c1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)n1.Fc1c[c-]c(-n2cccn2)c(F)c1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 1-(2,4-difluorobenzene-6-id-1-yl)pyrazole;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(2,6-difluoro-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;pentakis(iridium);tris(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The InChIKey is CVRIZGTUCCVINI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H7F2N2.2C11H6F2N.C10H5F2N2.C9H5F2N2.C8H4F3N4.3C6H5NO2.5Ir/c2*1-7-4-5-14-9(6-7)8-2-3-10(12)15-11(8)13;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;11-9-5-4-7(10(12)14-9)8-3-1-2-6-13-8;10-7-2-3-9(8(11)6-7)13-5-1-4-12-13;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;3*8-6(9)5-3-1-2-4-7-5;;;;;/h2*3-6H,1H3;2*1-4,6-7H;1-3,5-6H;1-2,4-6H;1-4H;3*1-4H,(H,8,9);;;;;/q7*-1;;;;;;;;.
What are the key properties of 1-(2,4-difluorobenzene-6-id-1-yl)pyrazole;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(2,6-difluoro-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;pentakis(iridium);tris(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
1-(2,4-difluorobenzene-6-id-1-yl)pyrazole;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(2,6-difluoro-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;pentakis(iridium);tris(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine has a molecular weight of 2704.59 g/mol, XLogP of 18.73, 10 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorobenzene-6-id-1-yl)pyrazole;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(2,6-difluoro-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;pentakis(iridium);tris(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is sourced from PubChem (CID 161109770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).