bis(1-(4,6-dihydro-2H-pyren-2-id-1-yl)-4,5-dimethyl-3-pyren-1-yl-2H-imidazol-3-ium-2-ide);tetrakis(4,5-dimethyl-1-(2H-naphthalen-2-id-1-yl)-3-naphthalen-1-yl-2H-imidazol-3-ium-2-ide);tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

C197H142F3Ir3N24-9 — CID 160600408

IUPACbis(1-(4,6-dihydro-2H-pyren-2-id-1-yl)-4,5-dimethyl-3-pyren-1-yl-2H-imidazol-3-ium-2-ide);tetrakis(4,5-dimethyl-1-(2H-naphthalen-2-id-1-yl)-3-naphthalen-1-yl-2H-imidazol-3-ium-2-ide);tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;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+](-c2ccc3ccc4cccc5ccc2c3c45)[c-]n1-c1[c-]cc2c3c4c(ccc13)C=CCC4=CC2.Cc1c(C)[n+](-c2ccc3ccc4cccc5ccc2c3c45)[c-]n1-c1[c-]cc2c3c4c(ccc13)C=CCC4=CC2.Cc1c(C)[n+](-c2cccc3ccccc23)[c-]n1-c1[c-]ccc2ccccc12.Cc1c(C)[n+](-c2cccc3ccccc23)[c-]n1-c1[c-]ccc2ccccc12.Cc1c(C)[n+](-c2cccc3ccccc23)[c-]n1-c1[c-]ccc2ccccc12.Cc1c(C)[n+](-c2cccc3ccccc23)[c-]n1-c1[c-]ccc2ccccc12.Cc1n[n-]c(-c2ccccn2)n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].c1ccc(-c2nnn[n-]2)nc1
InChIInChI=1S/2C37H25N2.4C25H19N2.C9H5F3N3.C8H7N4.C6H4N5.3Ir/c2*1-22-23(2)39(33-20-16-29-12-10-25-6-4-8-27-14-18-31(33)37(29)35(25)27)21-38(22)32-19-15-28-11-9-24-5-3-7-26-13-17-30(32)36(28)34(24)26;4*1-18-19(2)27(25-16-8-12-21-10-4-6-14-23(21)25)17-26(18)24-15-7-11-20-9-3-5-13-22(20)24;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-6-10-8(12-11-6)7-4-2-3-5-9-7;1-2-4-7-5(3-1)6-8-10-11-9-6;;;/h2*3-5,7-11,13-19H,6,12H2,1-2H3;4*3-15H,1-2H3;1-5H;2-5H,1H3;1-4H;;;/q9*-1;;;
InChIKeyZCTHKFSRVRYULI-UHFFFAOYSA-N
MW3479.12 g/mol
LogP40.67
Rot. Bonds15

About bis(1-(4,6-dihydro-2H-pyren-2-id-1-yl)-4,5-dimethyl-3-pyren-1-yl-2H-imidazol-3-ium-2-ide);tetrakis(4,5-dimethyl-1-(2H-naphthalen-2-id-1-yl)-3-naphthalen-1-yl-2H-imidazol-3-ium-2-ide);tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

bis(1-(4,6-dihydro-2H-pyren-2-id-1-yl)-4,5-dimethyl-3-pyren-1-yl-2H-imidazol-3-ium-2-ide);tetrakis(4,5-dimethyl-1-(2H-naphthalen-2-id-1-yl)-3-naphthalen-1-yl-2H-imidazol-3-ium-2-ide);tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (PubChem CID 160600408) has the molecular formula C197H142F3Ir3N24-9 and a molecular weight of 3479.12 g/mol. Its IUPAC name is bis(1-(4,6-dihydro-2H-pyren-2-id-1-yl)-4,5-dimethyl-3-pyren-1-yl-2H-imidazol-3-ium-2-ide);tetrakis(4,5-dimethyl-1-(2H-naphthalen-2-id-1-yl)-3-naphthalen-1-yl-2H-imidazol-3-ium-2-ide);tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;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 Namebis(1-(4,6-dihydro-2H-pyren-2-id-1-yl)-4,5-dimethyl-3-pyren-1-yl-2H-imidazol-3-ium-2-ide);tetrakis(4,5-dimethyl-1-(2H-naphthalen-2-id-1-yl)-3-naphthalen-1-yl-2H-imidazol-3-ium-2-ide);tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
PubChem CID160600408
Molecular FormulaC197H142F3Ir3N24-9
Molecular Weight3479.12 g/mol
Exact Mass3479.07
IUPAC Namebis(1-(4,6-dihydro-2H-pyren-2-id-1-yl)-4,5-dimethyl-3-pyren-1-yl-2H-imidazol-3-ium-2-ide);tetrakis(4,5-dimethyl-1-(2H-naphthalen-2-id-1-yl)-3-naphthalen-1-yl-2H-imidazol-3-ium-2-ide);tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;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+](-c2ccc3ccc4cccc5ccc2c3c45)[c-]n1-c1[c-]cc2c3c4c(ccc13)C=CCC4=CC2.Cc1c(C)[n+](-c2ccc3ccc4cccc5ccc2c3c45)[c-]n1-c1[c-]cc2c3c4c(ccc13)C=CCC4=CC2.Cc1c(C)[n+](-c2cccc3ccccc23)[c-]n1-c1[c-]ccc2ccccc12.Cc1c(C)[n+](-c2cccc3ccccc23)[c-]n1-c1[c-]ccc2ccccc12.Cc1c(C)[n+](-c2cccc3ccccc23)[c-]n1-c1[c-]ccc2ccccc12.Cc1c(C)[n+](-c2cccc3ccccc23)[c-]n1-c1[c-]ccc2ccccc12.Cc1n[n-]c(-c2ccccn2)n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].c1ccc(-c2nnn[n-]2)nc1
InChIInChI=1S/2C37H25N2.4C25H19N2.C9H5F3N3.C8H7N4.C6H4N5.3Ir/c2*1-22-23(2)39(33-20-16-29-12-10-25-6-4-8-27-14-18-31(33)37(29)35(25)27)21-38(22)32-19-15-28-11-9-24-5-3-7-26-13-17-30(32)36(28)34(24)26;4*1-18-19(2)27(25-16-8-12-21-10-4-6-14-23(21)25)17-26(18)24-15-7-11-20-9-3-5-13-22(20)24;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-6-10-8(12-11-6)7-4-2-3-5-9-7;1-2-4-7-5(3-1)6-8-10-11-9-6;;;/h2*3-5,7-11,13-19H,6,12H2,1-2H3;4*3-15H,1-2H3;1-5H;2-5H,1H3;1-4H;;;/q9*-1;;;
InChIKeyZCTHKFSRVRYULI-UHFFFAOYSA-N
XLogP40.67
TPSA211.17 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms227
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003479.12
LogP ≤ 540.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze bis(1-(4,6-dihydro-2H-pyren-2-id-1-yl)-4,5-dimethyl-3-pyren-1-yl-2H-imidazol-3-ium-2-ide);tetrakis(4,5-dimethyl-1-(2H-naphthalen-2-id-1-yl)-3-naphthalen-1-yl-2H-imidazol-3-ium-2-ide);tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;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

3-(1H-indazol-4-yl)-7-(4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)naphthalen-1-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 49836649
3-(1H-indazol-4-yl)-7-(4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(trifluoromethyl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 49836542
3-(1H-indazol-4-yl)-7-(4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 49836648
7,10-ditert-butyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 57730134
bis(4,5-dimethyl-1-(2H-naphthalen-2-id-1-yl)-3-naphthalen-1-yl-2H-imidazol-3-ium-2-ide);iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 57738171
iridium;bis(1-(2H-naphthalen-2-id-1-yl)-3-naphthalen-1-yl-4,5-diphenyl-2H-imidazol-3-ium-2-ide);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 57738297
iridium;bis(1-(2H-naphthalen-2-id-1-yl)-3-naphthalen-1-yl-2H-imidazol-3-ium-2-ide);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 57738337
bis(4,5-dimethyl-1-(2H-naphthalen-2-id-1-yl)-3-naphthalen-1-yl-2H-imidazol-3-ium-2-ide);iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 57738400
bis(1-(4,6-dihydro-2H-pyren-2-id-1-yl)-4,5-dimethyl-3-pyren-1-yl-2H-imidazol-3-ium-2-ide);iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 57738427
bis(1-(4,6-dihydro-2H-pyren-2-id-1-yl)-4,5-diphenyl-3-pyren-1-yl-2H-imidazol-3-ium-2-ide);iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 57738431
iridium;bis(1-(2H-naphthalen-2-id-1-yl)-3-naphthalen-1-yl-4,5-diphenyl-2H-imidazol-3-ium-2-ide);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 57738499
iridium;bis(1-(2H-naphthalen-2-id-1-yl)-3-naphthalen-1-yl-2H-benzimidazol-3-ium-2-ide);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 57738526

Frequently Asked Questions

What is the IUPAC name of bis(1-(4,6-dihydro-2H-pyren-2-id-1-yl)-4,5-dimethyl-3-pyren-1-yl-2H-imidazol-3-ium-2-ide);tetrakis(4,5-dimethyl-1-(2H-naphthalen-2-id-1-yl)-3-naphthalen-1-yl-2H-imidazol-3-ium-2-ide);tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;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 bis(1-(4,6-dihydro-2H-pyren-2-id-1-yl)-4,5-dimethyl-3-pyren-1-yl-2H-imidazol-3-ium-2-ide);tetrakis(4,5-dimethyl-1-(2H-naphthalen-2-id-1-yl)-3-naphthalen-1-yl-2H-imidazol-3-ium-2-ide);tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (CID 160600408) is bis(1-(4,6-dihydro-2H-pyren-2-id-1-yl)-4,5-dimethyl-3-pyren-1-yl-2H-imidazol-3-ium-2-ide);tetrakis(4,5-dimethyl-1-(2H-naphthalen-2-id-1-yl)-3-naphthalen-1-yl-2H-imidazol-3-ium-2-ide);tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;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 bis(1-(4,6-dihydro-2H-pyren-2-id-1-yl)-4,5-dimethyl-3-pyren-1-yl-2H-imidazol-3-ium-2-ide);tetrakis(4,5-dimethyl-1-(2H-naphthalen-2-id-1-yl)-3-naphthalen-1-yl-2H-imidazol-3-ium-2-ide);tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;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 bis(1-(4,6-dihydro-2H-pyren-2-id-1-yl)-4,5-dimethyl-3-pyren-1-yl-2H-imidazol-3-ium-2-ide);tetrakis(4,5-dimethyl-1-(2H-naphthalen-2-id-1-yl)-3-naphthalen-1-yl-2H-imidazol-3-ium-2-ide);tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;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+](-c2ccc3ccc4cccc5ccc2c3c45)[c-]n1-c1[c-]cc2c3c4c(ccc13)C=CCC4=CC2.Cc1c(C)[n+](-c2ccc3ccc4cccc5ccc2c3c45)[c-]n1-c1[c-]cc2c3c4c(ccc13)C=CCC4=CC2.Cc1c(C)[n+](-c2cccc3ccccc23)[c-]n1-c1[c-]ccc2ccccc12.Cc1c(C)[n+](-c2cccc3ccccc23)[c-]n1-c1[c-]ccc2ccccc12.Cc1c(C)[n+](-c2cccc3ccccc23)[c-]n1-c1[c-]ccc2ccccc12.Cc1c(C)[n+](-c2cccc3ccccc23)[c-]n1-c1[c-]ccc2ccccc12.Cc1n[n-]c(-c2ccccn2)n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].c1ccc(-c2nnn[n-]2)nc1.
What is the InChIKey of bis(1-(4,6-dihydro-2H-pyren-2-id-1-yl)-4,5-dimethyl-3-pyren-1-yl-2H-imidazol-3-ium-2-ide);tetrakis(4,5-dimethyl-1-(2H-naphthalen-2-id-1-yl)-3-naphthalen-1-yl-2H-imidazol-3-ium-2-ide);tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;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 ZCTHKFSRVRYULI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C37H25N2.4C25H19N2.C9H5F3N3.C8H7N4.C6H4N5.3Ir/c2*1-22-23(2)39(33-20-16-29-12-10-25-6-4-8-27-14-18-31(33)37(29)35(25)27)21-38(22)32-19-15-28-11-9-24-5-3-7-26-13-17-30(32)36(28)34(24)26;4*1-18-19(2)27(25-16-8-12-21-10-4-6-14-23(21)25)17-26(18)24-15-7-11-20-9-3-5-13-22(20)24;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-6-10-8(12-11-6)7-4-2-3-5-9-7;1-2-4-7-5(3-1)6-8-10-11-9-6;;;/h2*3-5,7-11,13-19H,6,12H2,1-2H3;4*3-15H,1-2H3;1-5H;2-5H,1H3;1-4H;;;/q9*-1;;;.
What are the key properties of bis(1-(4,6-dihydro-2H-pyren-2-id-1-yl)-4,5-dimethyl-3-pyren-1-yl-2H-imidazol-3-ium-2-ide);tetrakis(4,5-dimethyl-1-(2H-naphthalen-2-id-1-yl)-3-naphthalen-1-yl-2H-imidazol-3-ium-2-ide);tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
bis(1-(4,6-dihydro-2H-pyren-2-id-1-yl)-4,5-dimethyl-3-pyren-1-yl-2H-imidazol-3-ium-2-ide);tetrakis(4,5-dimethyl-1-(2H-naphthalen-2-id-1-yl)-3-naphthalen-1-yl-2H-imidazol-3-ium-2-ide);tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;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 3479.12 g/mol, XLogP of 40.67, 15 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(4,6-dihydro-2H-pyren-2-id-1-yl)-4,5-dimethyl-3-pyren-1-yl-2H-imidazol-3-ium-2-ide);tetrakis(4,5-dimethyl-1-(2H-naphthalen-2-id-1-yl)-3-naphthalen-1-yl-2H-imidazol-3-ium-2-ide);tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;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 160600408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).