octakis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-3-ium-2-ide);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;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

C158H92F51Ir4N31-12 — CID 157474547

IUPACoctakis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-3-ium-2-ide);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;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
SMILESC[n+]1[c-]n(-c2[c-]cc(C(F)(F)F)cc2C(F)(F)F)c2ccccc21.C[n+]1[c-]n(-c2[c-]cc(C(F)(F)F)cc2C(F)(F)F)c2ccccc21.C[n+]1[c-]n(-c2[c-]cc(C(F)(F)F)cc2C(F)(F)F)c2ccccc21.C[n+]1[c-]n(-c2[c-]cc(C(F)(F)F)cc2C(F)(F)F)c2ccccc21.C[n+]1[c-]n(-c2[c-]cc(C(F)(F)F)cc2C(F)(F)F)c2ccccc21.C[n+]1[c-]n(-c2[c-]cc(C(F)(F)F)cc2C(F)(F)F)c2ccccc21.C[n+]1[c-]n(-c2[c-]cc(C(F)(F)F)cc2C(F)(F)F)c2ccccc21.C[n+]1[c-]n(-c2[c-]cc(C(F)(F)F)cc2C(F)(F)F)c2ccccc21.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/8C16H9F6N2.C9H5F3N3.C8H6N3.C7H5N4.C6H4N5.4Ir/c8*1-23-9-24(14-5-3-2-4-13(14)23)12-7-6-10(15(17,18)19)8-11(12)16(20,21)22;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*2-6,8H,1H3;1-5H;1-6H;1-5H;1-4H;;;;/q12*-1;;;;
InChIKeyMKBKMVUUSGKKTJ-UHFFFAOYSA-N
MW4162.46 g/mol
LogP36.34
Rot. Bonds12

About octakis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-3-ium-2-ide);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;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

octakis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-3-ium-2-ide);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;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 157474547) has the molecular formula C158H92F51Ir4N31-12 and a molecular weight of 4162.46 g/mol. Its IUPAC name is octakis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-3-ium-2-ide);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;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 Nameoctakis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-3-ium-2-ide);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;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 CID157474547
Molecular FormulaC158H92F51Ir4N31-12
Molecular Weight4162.46 g/mol
Exact Mass4163.59
IUPAC Nameoctakis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-3-ium-2-ide);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;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
SMILESC[n+]1[c-]n(-c2[c-]cc(C(F)(F)F)cc2C(F)(F)F)c2ccccc21.C[n+]1[c-]n(-c2[c-]cc(C(F)(F)F)cc2C(F)(F)F)c2ccccc21.C[n+]1[c-]n(-c2[c-]cc(C(F)(F)F)cc2C(F)(F)F)c2ccccc21.C[n+]1[c-]n(-c2[c-]cc(C(F)(F)F)cc2C(F)(F)F)c2ccccc21.C[n+]1[c-]n(-c2[c-]cc(C(F)(F)F)cc2C(F)(F)F)c2ccccc21.C[n+]1[c-]n(-c2[c-]cc(C(F)(F)F)cc2C(F)(F)F)c2ccccc21.C[n+]1[c-]n(-c2[c-]cc(C(F)(F)F)cc2C(F)(F)F)c2ccccc21.C[n+]1[c-]n(-c2[c-]cc(C(F)(F)F)cc2C(F)(F)F)c2ccccc21.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/8C16H9F6N2.C9H5F3N3.C8H6N3.C7H5N4.C6H4N5.4Ir/c8*1-23-9-24(14-5-3-2-4-13(14)23)12-7-6-10(15(17,18)19)8-11(12)16(20,21)22;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*2-6,8H,1H3;1-5H;1-6H;1-5H;1-4H;;;;/q12*-1;;;;
InChIKeyMKBKMVUUSGKKTJ-UHFFFAOYSA-N
XLogP36.34
TPSA268.67 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms244
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004162.46
LogP ≤ 536.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Analyze octakis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-3-ium-2-ide);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;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 with MolForge

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Related Compounds

Tetrakis(dimethyl(phenyl)phosphanium);bis(osmium(2+));bis(2-pyridin-2-ylpyridine);3-(trifluoromethyl)-5-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-1,4-diaza-2-azanidacyclopenta-3,5-diene;3-(trifluoromethyl)-5-[5-(trifluoromethyl)-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl]-1,4-diaza-2-azanidacyclopenta-3,5-diene
CID 168338209
bis(1-(4,6-dihydro-2H-pyren-2-id-1-yl)-3-methyl-2H-benzimidazol-3-ium-2-ide);iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 57738094
bis(1-(2,4-difluorobenzene-6-id-1-yl)-3-methyl-2H-benzimidazol-3-ium-2-ide);iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 57738245
bis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-3-ium-2-ide);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;iridium
CID 57738257
bis(1-(4,6-dihydro-2H-pyren-2-id-1-yl)-3-methyl-2H-benzimidazol-3-ium-2-ide);iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 57738274
bis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-3-ium-2-ide);iridium;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine
CID 57738280
iridium;bis(3-phenyl-1-phenyl-2H-benzimidazol-3-ium-2-ide);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 57738282
bis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-3-ium-2-ide);iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 57738411
bis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-3-ium-2-ide);iridium;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine
CID 57738433
bis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-3-ium-2-ide);iridium;2-pyrazol-2-id-3-ylpyridine
CID 57738449
iridium;bis(1-methyl-3-phenyl-2H-benzimidazol-1-ium-2-ide);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 57738545
bis(1-(2,4-difluorobenzene-6-id-1-yl)-3-(2,4-difluorophenyl)-2H-benzimidazol-3-ium-2-ide);iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 57738548

Frequently Asked Questions

What is the IUPAC name of octakis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-3-ium-2-ide);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;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 octakis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-3-ium-2-ide);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;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 157474547) is octakis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-3-ium-2-ide);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;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 octakis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-3-ium-2-ide);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;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 octakis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-3-ium-2-ide);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;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 C[n+]1[c-]n(-c2[c-]cc(C(F)(F)F)cc2C(F)(F)F)c2ccccc21.C[n+]1[c-]n(-c2[c-]cc(C(F)(F)F)cc2C(F)(F)F)c2ccccc21.C[n+]1[c-]n(-c2[c-]cc(C(F)(F)F)cc2C(F)(F)F)c2ccccc21.C[n+]1[c-]n(-c2[c-]cc(C(F)(F)F)cc2C(F)(F)F)c2ccccc21.C[n+]1[c-]n(-c2[c-]cc(C(F)(F)F)cc2C(F)(F)F)c2ccccc21.C[n+]1[c-]n(-c2[c-]cc(C(F)(F)F)cc2C(F)(F)F)c2ccccc21.C[n+]1[c-]n(-c2[c-]cc(C(F)(F)F)cc2C(F)(F)F)c2ccccc21.C[n+]1[c-]n(-c2[c-]cc(C(F)(F)F)cc2C(F)(F)F)c2ccccc21.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 octakis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-3-ium-2-ide);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;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 MKBKMVUUSGKKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/8C16H9F6N2.C9H5F3N3.C8H6N3.C7H5N4.C6H4N5.4Ir/c8*1-23-9-24(14-5-3-2-4-13(14)23)12-7-6-10(15(17,18)19)8-11(12)16(20,21)22;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*2-6,8H,1H3;1-5H;1-6H;1-5H;1-4H;;;;/q12*-1;;;;.
What are the key properties of octakis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-3-ium-2-ide);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;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?
octakis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-3-ium-2-ide);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;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 4162.46 g/mol, XLogP of 36.34, 12 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for octakis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-3-ium-2-ide);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;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 157474547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).