2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;octakis(1-(4-fluorobenzene-6-id-1-yl)-3,4,5-trimethyl-2H-imidazol-3-ium-2-ide);tetrakis(iridium);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

C126H116F11Ir4N31-12 — CID 159181857

IUPAC2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;octakis(1-(4-fluorobenzene-6-id-1-yl)-3,4,5-trimethyl-2H-imidazol-3-ium-2-ide);tetrakis(iridium);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
SMILESCc1c(C)[n+](C)[c-]n1-c1[c-]cc(F)cc1.Cc1c(C)[n+](C)[c-]n1-c1[c-]cc(F)cc1.Cc1c(C)[n+](C)[c-]n1-c1[c-]cc(F)cc1.Cc1c(C)[n+](C)[c-]n1-c1[c-]cc(F)cc1.Cc1c(C)[n+](C)[c-]n1-c1[c-]cc(F)cc1.Cc1c(C)[n+](C)[c-]n1-c1[c-]cc(F)cc1.Cc1c(C)[n+](C)[c-]n1-c1[c-]cc(F)cc1.Cc1c(C)[n+](C)[c-]n1-c1[c-]cc(F)cc1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].[Ir].c1ccc(-c2ccn[n-]2)nc1.c1ccc(-c2cnn[n-]2)nc1.c1ccc(-c2nnn[n-]2)nc1
InChIInChI=1S/8C12H12FN2.C9H5F3N3.C8H6N3.C7H5N4.C6H4N5.4Ir/c8*1-9-10(2)15(8-14(9)3)12-6-4-11(13)5-7-12;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;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;1-2-4-7-5(3-1)6-8-10-11-9-6;;;;/h8*4-6H,1-3H3;1-5H;1-6H;1-5H;1-4H;;;;/q12*-1;;;;
InChIKeyRYBBJSSCSRQYST-UHFFFAOYSA-N
MW3042.38 g/mol
LogP16.86
Rot. Bonds12

About 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;octakis(1-(4-fluorobenzene-6-id-1-yl)-3,4,5-trimethyl-2H-imidazol-3-ium-2-ide);tetrakis(iridium);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;octakis(1-(4-fluorobenzene-6-id-1-yl)-3,4,5-trimethyl-2H-imidazol-3-ium-2-ide);tetrakis(iridium);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (PubChem CID 159181857) has the molecular formula C126H116F11Ir4N31-12 and a molecular weight of 3042.38 g/mol. Its IUPAC name is 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;octakis(1-(4-fluorobenzene-6-id-1-yl)-3,4,5-trimethyl-2H-imidazol-3-ium-2-ide);tetrakis(iridium);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

Molecular Properties

Compound Name2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;octakis(1-(4-fluorobenzene-6-id-1-yl)-3,4,5-trimethyl-2H-imidazol-3-ium-2-ide);tetrakis(iridium);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
PubChem CID159181857
Molecular FormulaC126H116F11Ir4N31-12
Molecular Weight3042.38 g/mol
Exact Mass3043.84
IUPAC Name2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;octakis(1-(4-fluorobenzene-6-id-1-yl)-3,4,5-trimethyl-2H-imidazol-3-ium-2-ide);tetrakis(iridium);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
SMILESCc1c(C)[n+](C)[c-]n1-c1[c-]cc(F)cc1.Cc1c(C)[n+](C)[c-]n1-c1[c-]cc(F)cc1.Cc1c(C)[n+](C)[c-]n1-c1[c-]cc(F)cc1.Cc1c(C)[n+](C)[c-]n1-c1[c-]cc(F)cc1.Cc1c(C)[n+](C)[c-]n1-c1[c-]cc(F)cc1.Cc1c(C)[n+](C)[c-]n1-c1[c-]cc(F)cc1.Cc1c(C)[n+](C)[c-]n1-c1[c-]cc(F)cc1.Cc1c(C)[n+](C)[c-]n1-c1[c-]cc(F)cc1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].[Ir].c1ccc(-c2ccn[n-]2)nc1.c1ccc(-c2cnn[n-]2)nc1.c1ccc(-c2nnn[n-]2)nc1
InChIInChI=1S/8C12H12FN2.C9H5F3N3.C8H6N3.C7H5N4.C6H4N5.4Ir/c8*1-9-10(2)15(8-14(9)3)12-6-4-11(13)5-7-12;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;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;1-2-4-7-5(3-1)6-8-10-11-9-6;;;;/h8*4-6H,1-3H3;1-5H;1-6H;1-5H;1-4H;;;;/q12*-1;;;;
InChIKeyRYBBJSSCSRQYST-UHFFFAOYSA-N
XLogP16.86
TPSA268.67 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms172
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003042.38
LogP ≤ 516.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

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;octakis(1-(4-fluorobenzene-6-id-1-yl)-3,4,5-trimethyl-2H-imidazol-3-ium-2-ide);tetrakis(iridium);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The IUPAC name of 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;octakis(1-(4-fluorobenzene-6-id-1-yl)-3,4,5-trimethyl-2H-imidazol-3-ium-2-ide);tetrakis(iridium);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (CID 159181857) is 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;octakis(1-(4-fluorobenzene-6-id-1-yl)-3,4,5-trimethyl-2H-imidazol-3-ium-2-ide);tetrakis(iridium);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.
What is the SMILES notation for 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;octakis(1-(4-fluorobenzene-6-id-1-yl)-3,4,5-trimethyl-2H-imidazol-3-ium-2-ide);tetrakis(iridium);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The canonical SMILES for 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;octakis(1-(4-fluorobenzene-6-id-1-yl)-3,4,5-trimethyl-2H-imidazol-3-ium-2-ide);tetrakis(iridium);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is Cc1c(C)[n+](C)[c-]n1-c1[c-]cc(F)cc1.Cc1c(C)[n+](C)[c-]n1-c1[c-]cc(F)cc1.Cc1c(C)[n+](C)[c-]n1-c1[c-]cc(F)cc1.Cc1c(C)[n+](C)[c-]n1-c1[c-]cc(F)cc1.Cc1c(C)[n+](C)[c-]n1-c1[c-]cc(F)cc1.Cc1c(C)[n+](C)[c-]n1-c1[c-]cc(F)cc1.Cc1c(C)[n+](C)[c-]n1-c1[c-]cc(F)cc1.Cc1c(C)[n+](C)[c-]n1-c1[c-]cc(F)cc1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].[Ir].c1ccc(-c2ccn[n-]2)nc1.c1ccc(-c2cnn[n-]2)nc1.c1ccc(-c2nnn[n-]2)nc1.
What is the InChIKey of 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;octakis(1-(4-fluorobenzene-6-id-1-yl)-3,4,5-trimethyl-2H-imidazol-3-ium-2-ide);tetrakis(iridium);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The InChIKey is RYBBJSSCSRQYST-UHFFFAOYSA-N. The full InChI is InChI=1S/8C12H12FN2.C9H5F3N3.C8H6N3.C7H5N4.C6H4N5.4Ir/c8*1-9-10(2)15(8-14(9)3)12-6-4-11(13)5-7-12;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;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;1-2-4-7-5(3-1)6-8-10-11-9-6;;;;/h8*4-6H,1-3H3;1-5H;1-6H;1-5H;1-4H;;;;/q12*-1;;;;.
What are the key properties of 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;octakis(1-(4-fluorobenzene-6-id-1-yl)-3,4,5-trimethyl-2H-imidazol-3-ium-2-ide);tetrakis(iridium);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;octakis(1-(4-fluorobenzene-6-id-1-yl)-3,4,5-trimethyl-2H-imidazol-3-ium-2-ide);tetrakis(iridium);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine has a molecular weight of 3042.38 g/mol, XLogP of 16.86, 12 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;octakis(1-(4-fluorobenzene-6-id-1-yl)-3,4,5-trimethyl-2H-imidazol-3-ium-2-ide);tetrakis(iridium);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is sourced from PubChem (CID 159181857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).