2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;hexakis(1-(3-fluorobenzene-6-id-1-yl)-3-(3-fluorophenyl)-4,5-dimethyl-2H-imidazol-3-ium-2-ide);tris(iridium);2-pyrazol-2-id-3-ylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

C125H93F15Ir3N23-9 — CID 157470651

IUPAC2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;hexakis(1-(3-fluorobenzene-6-id-1-yl)-3-(3-fluorophenyl)-4,5-dimethyl-2H-imidazol-3-ium-2-ide);tris(iridium);2-pyrazol-2-id-3-ylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
SMILESCc1c(C)[n+](-c2cccc(F)c2)[c-]n1-c1[c-]ccc(F)c1.Cc1c(C)[n+](-c2cccc(F)c2)[c-]n1-c1[c-]ccc(F)c1.Cc1c(C)[n+](-c2cccc(F)c2)[c-]n1-c1[c-]ccc(F)c1.Cc1c(C)[n+](-c2cccc(F)c2)[c-]n1-c1[c-]ccc(F)c1.Cc1c(C)[n+](-c2cccc(F)c2)[c-]n1-c1[c-]ccc(F)c1.Cc1c(C)[n+](-c2cccc(F)c2)[c-]n1-c1[c-]ccc(F)c1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir].[Ir].[Ir].c1ccc(-c2ccn[n-]2)nc1.c1ccc(-c2cnn[n-]2)nc1
InChIInChI=1S/6C17H13F2N2.C8H4F3N4.C8H6N3.C7H5N4.3Ir/c6*1-12-13(2)21(17-8-4-6-15(19)10-17)11-20(12)16-7-3-5-14(18)9-16;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;1-2-5-9-7(3-1)8-4-6-10-11-8;1-2-4-8-6(3-1)7-5-9-11-10-7;;;/h6*3-7,9-10H,1-2H3;1-4H;1-6H;1-5H;;;/q9*-1;;;
InChIKeySVCSNZMCWZPHJY-UHFFFAOYSA-N
MW2778.90 g/mol
LogP22.60
Rot. Bonds15

About 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;hexakis(1-(3-fluorobenzene-6-id-1-yl)-3-(3-fluorophenyl)-4,5-dimethyl-2H-imidazol-3-ium-2-ide);tris(iridium);2-pyrazol-2-id-3-ylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;hexakis(1-(3-fluorobenzene-6-id-1-yl)-3-(3-fluorophenyl)-4,5-dimethyl-2H-imidazol-3-ium-2-ide);tris(iridium);2-pyrazol-2-id-3-ylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (PubChem CID 157470651) has the molecular formula C125H93F15Ir3N23-9 and a molecular weight of 2778.90 g/mol. Its IUPAC name is 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;hexakis(1-(3-fluorobenzene-6-id-1-yl)-3-(3-fluorophenyl)-4,5-dimethyl-2H-imidazol-3-ium-2-ide);tris(iridium);2-pyrazol-2-id-3-ylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

Molecular Properties

Compound Name2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;hexakis(1-(3-fluorobenzene-6-id-1-yl)-3-(3-fluorophenyl)-4,5-dimethyl-2H-imidazol-3-ium-2-ide);tris(iridium);2-pyrazol-2-id-3-ylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
PubChem CID157470651
Molecular FormulaC125H93F15Ir3N23-9
Molecular Weight2778.90 g/mol
Exact Mass2779.67
IUPAC Name2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;hexakis(1-(3-fluorobenzene-6-id-1-yl)-3-(3-fluorophenyl)-4,5-dimethyl-2H-imidazol-3-ium-2-ide);tris(iridium);2-pyrazol-2-id-3-ylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
SMILESCc1c(C)[n+](-c2cccc(F)c2)[c-]n1-c1[c-]ccc(F)c1.Cc1c(C)[n+](-c2cccc(F)c2)[c-]n1-c1[c-]ccc(F)c1.Cc1c(C)[n+](-c2cccc(F)c2)[c-]n1-c1[c-]ccc(F)c1.Cc1c(C)[n+](-c2cccc(F)c2)[c-]n1-c1[c-]ccc(F)c1.Cc1c(C)[n+](-c2cccc(F)c2)[c-]n1-c1[c-]ccc(F)c1.Cc1c(C)[n+](-c2cccc(F)c2)[c-]n1-c1[c-]ccc(F)c1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir].[Ir].[Ir].c1ccc(-c2ccn[n-]2)nc1.c1ccc(-c2cnn[n-]2)nc1
InChIInChI=1S/6C17H13F2N2.C8H4F3N4.C8H6N3.C7H5N4.3Ir/c6*1-12-13(2)21(17-8-4-6-15(19)10-17)11-20(12)16-7-3-5-14(18)9-16;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;1-2-5-9-7(3-1)8-4-6-10-11-8;1-2-4-8-6(3-1)7-5-9-11-10-7;;;/h6*3-7,9-10H,1-2H3;1-4H;1-6H;1-5H;;;/q9*-1;;;
InChIKeySVCSNZMCWZPHJY-UHFFFAOYSA-N
XLogP22.60
TPSA198.28 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms166
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002778.90
LogP ≤ 522.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;hexakis(1-(3-fluorobenzene-6-id-1-yl)-3-(3-fluorophenyl)-4,5-dimethyl-2H-imidazol-3-ium-2-ide);tris(iridium);2-pyrazol-2-id-3-ylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The IUPAC name of 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;hexakis(1-(3-fluorobenzene-6-id-1-yl)-3-(3-fluorophenyl)-4,5-dimethyl-2H-imidazol-3-ium-2-ide);tris(iridium);2-pyrazol-2-id-3-ylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (CID 157470651) is 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;hexakis(1-(3-fluorobenzene-6-id-1-yl)-3-(3-fluorophenyl)-4,5-dimethyl-2H-imidazol-3-ium-2-ide);tris(iridium);2-pyrazol-2-id-3-ylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.
What is the SMILES notation for 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;hexakis(1-(3-fluorobenzene-6-id-1-yl)-3-(3-fluorophenyl)-4,5-dimethyl-2H-imidazol-3-ium-2-ide);tris(iridium);2-pyrazol-2-id-3-ylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The canonical SMILES for 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;hexakis(1-(3-fluorobenzene-6-id-1-yl)-3-(3-fluorophenyl)-4,5-dimethyl-2H-imidazol-3-ium-2-ide);tris(iridium);2-pyrazol-2-id-3-ylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is Cc1c(C)[n+](-c2cccc(F)c2)[c-]n1-c1[c-]ccc(F)c1.Cc1c(C)[n+](-c2cccc(F)c2)[c-]n1-c1[c-]ccc(F)c1.Cc1c(C)[n+](-c2cccc(F)c2)[c-]n1-c1[c-]ccc(F)c1.Cc1c(C)[n+](-c2cccc(F)c2)[c-]n1-c1[c-]ccc(F)c1.Cc1c(C)[n+](-c2cccc(F)c2)[c-]n1-c1[c-]ccc(F)c1.Cc1c(C)[n+](-c2cccc(F)c2)[c-]n1-c1[c-]ccc(F)c1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir].[Ir].[Ir].c1ccc(-c2ccn[n-]2)nc1.c1ccc(-c2cnn[n-]2)nc1.
What is the InChIKey of 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;hexakis(1-(3-fluorobenzene-6-id-1-yl)-3-(3-fluorophenyl)-4,5-dimethyl-2H-imidazol-3-ium-2-ide);tris(iridium);2-pyrazol-2-id-3-ylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The InChIKey is SVCSNZMCWZPHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/6C17H13F2N2.C8H4F3N4.C8H6N3.C7H5N4.3Ir/c6*1-12-13(2)21(17-8-4-6-15(19)10-17)11-20(12)16-7-3-5-14(18)9-16;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;1-2-5-9-7(3-1)8-4-6-10-11-8;1-2-4-8-6(3-1)7-5-9-11-10-7;;;/h6*3-7,9-10H,1-2H3;1-4H;1-6H;1-5H;;;/q9*-1;;;.
What are the key properties of 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;hexakis(1-(3-fluorobenzene-6-id-1-yl)-3-(3-fluorophenyl)-4,5-dimethyl-2H-imidazol-3-ium-2-ide);tris(iridium);2-pyrazol-2-id-3-ylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;hexakis(1-(3-fluorobenzene-6-id-1-yl)-3-(3-fluorophenyl)-4,5-dimethyl-2H-imidazol-3-ium-2-ide);tris(iridium);2-pyrazol-2-id-3-ylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine has a molecular weight of 2778.90 g/mol, XLogP of 22.60, 15 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;hexakis(1-(3-fluorobenzene-6-id-1-yl)-3-(3-fluorophenyl)-4,5-dimethyl-2H-imidazol-3-ium-2-ide);tris(iridium);2-pyrazol-2-id-3-ylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is sourced from PubChem (CID 157470651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).