1-(2H-1-benzofuran-2-id-3-yl)-5-(2,6-dimethyl-4-phenoxyphenyl)pyrazole-3-carbonitrile;1-(2H-1-benzothiophen-2-id-3-yl)-5-[2,6-dimethyl-4-(4-propan-2-ylphenyl)phenyl]pyrazole-3-carbonitrile;5-(2-fluoro-3-methylbenzene-6-id-1-yl)-1-[4-methoxy-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole-3-carbonitrile;tetrakis(iridium);1-methyl-5-(9-phenyl-2H-carbazol-2-id-3-yl)-1,2,4-triazole-3-carbonitrile

C100H80FIr4N15O3S-4 — CID 159151041

IUPAC1-(2H-1-benzofuran-2-id-3-yl)-5-(2,6-dimethyl-4-phenoxyphenyl)pyrazole-3-carbonitrile;1-(2H-1-benzothiophen-2-id-3-yl)-5-[2,6-dimethyl-4-(4-propan-2-ylphenyl)phenyl]pyrazole-3-carbonitrile;5-(2-fluoro-3-methylbenzene-6-id-1-yl)-1-[4-methoxy-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole-3-carbonitrile;tetrakis(iridium);1-methyl-5-(9-phenyl-2H-carbazol-2-id-3-yl)-1,2,4-triazole-3-carbonitrile
SMILESCOc1cc(C(C)C)c(-n2nc(C#N)nc2-c2[c-]ccc(C)c2F)c(C(C)C)c1.Cc1cc(-c2ccc(C(C)C)cc2)cc(C)c1-c1cc(C#N)nn1-c1[c-]sc2ccccc12.Cc1cc(Oc2ccccc2)cc(C)c1-c1cc(C#N)nn1-c1[c-]oc2ccccc12.Cn1nc(C#N)nc1-c1[c-]cc2c(c1)c1ccccc1n2-c1ccccc1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C29H24N3S.C26H18N3O2.C23H24FN4O.C22H14N5.4Ir/c1-18(2)21-9-11-22(12-10-21)23-13-19(3)29(20(4)14-23)26-15-24(16-30)31-32(26)27-17-33-28-8-6-5-7-25(27)28;1-17-12-21(31-20-8-4-3-5-9-20)13-18(2)26(17)23-14-19(15-27)28-29(23)24-16-30-25-11-7-6-10-22(24)25;1-13(2)18-10-16(29-6)11-19(14(3)4)22(18)28-23(26-20(12-25)27-28)17-9-7-8-15(5)21(17)24;1-26-22(24-21(14-23)25-26)15-11-12-20-18(13-15)17-9-5-6-10-19(17)27(20)16-7-3-2-4-8-16;;;;/h5-15,18H,1-4H3;3-14H,1-2H3;7-8,10-11,13-14H,1-6H3;2-10,12-13H,1H3;;;;/q4*-1;;;;
InChIKeyBGGTXQYNPQWPKC-UHFFFAOYSA-N
MW2359.77 g/mol
LogP23.75
Rot. Bonds15

About 1-(2H-1-benzofuran-2-id-3-yl)-5-(2,6-dimethyl-4-phenoxyphenyl)pyrazole-3-carbonitrile;1-(2H-1-benzothiophen-2-id-3-yl)-5-[2,6-dimethyl-4-(4-propan-2-ylphenyl)phenyl]pyrazole-3-carbonitrile;5-(2-fluoro-3-methylbenzene-6-id-1-yl)-1-[4-methoxy-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole-3-carbonitrile;tetrakis(iridium);1-methyl-5-(9-phenyl-2H-carbazol-2-id-3-yl)-1,2,4-triazole-3-carbonitrile

1-(2H-1-benzofuran-2-id-3-yl)-5-(2,6-dimethyl-4-phenoxyphenyl)pyrazole-3-carbonitrile;1-(2H-1-benzothiophen-2-id-3-yl)-5-[2,6-dimethyl-4-(4-propan-2-ylphenyl)phenyl]pyrazole-3-carbonitrile;5-(2-fluoro-3-methylbenzene-6-id-1-yl)-1-[4-methoxy-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole-3-carbonitrile;tetrakis(iridium);1-methyl-5-(9-phenyl-2H-carbazol-2-id-3-yl)-1,2,4-triazole-3-carbonitrile (PubChem CID 159151041) has the molecular formula C100H80FIr4N15O3S-4 and a molecular weight of 2359.77 g/mol. Its IUPAC name is 1-(2H-1-benzofuran-2-id-3-yl)-5-(2,6-dimethyl-4-phenoxyphenyl)pyrazole-3-carbonitrile;1-(2H-1-benzothiophen-2-id-3-yl)-5-[2,6-dimethyl-4-(4-propan-2-ylphenyl)phenyl]pyrazole-3-carbonitrile;5-(2-fluoro-3-methylbenzene-6-id-1-yl)-1-[4-methoxy-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole-3-carbonitrile;tetrakis(iridium);1-methyl-5-(9-phenyl-2H-carbazol-2-id-3-yl)-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-(2H-1-benzofuran-2-id-3-yl)-5-(2,6-dimethyl-4-phenoxyphenyl)pyrazole-3-carbonitrile;1-(2H-1-benzothiophen-2-id-3-yl)-5-[2,6-dimethyl-4-(4-propan-2-ylphenyl)phenyl]pyrazole-3-carbonitrile;5-(2-fluoro-3-methylbenzene-6-id-1-yl)-1-[4-methoxy-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole-3-carbonitrile;tetrakis(iridium);1-methyl-5-(9-phenyl-2H-carbazol-2-id-3-yl)-1,2,4-triazole-3-carbonitrile
PubChem CID159151041
Molecular FormulaC100H80FIr4N15O3S-4
Molecular Weight2359.77 g/mol
Exact Mass2361.48
IUPAC Name1-(2H-1-benzofuran-2-id-3-yl)-5-(2,6-dimethyl-4-phenoxyphenyl)pyrazole-3-carbonitrile;1-(2H-1-benzothiophen-2-id-3-yl)-5-[2,6-dimethyl-4-(4-propan-2-ylphenyl)phenyl]pyrazole-3-carbonitrile;5-(2-fluoro-3-methylbenzene-6-id-1-yl)-1-[4-methoxy-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole-3-carbonitrile;tetrakis(iridium);1-methyl-5-(9-phenyl-2H-carbazol-2-id-3-yl)-1,2,4-triazole-3-carbonitrile
SMILESCOc1cc(C(C)C)c(-n2nc(C#N)nc2-c2[c-]ccc(C)c2F)c(C(C)C)c1.Cc1cc(-c2ccc(C(C)C)cc2)cc(C)c1-c1cc(C#N)nn1-c1[c-]sc2ccccc12.Cc1cc(Oc2ccccc2)cc(C)c1-c1cc(C#N)nn1-c1[c-]oc2ccccc12.Cn1nc(C#N)nc1-c1[c-]cc2c(c1)c1ccccc1n2-c1ccccc1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C29H24N3S.C26H18N3O2.C23H24FN4O.C22H14N5.4Ir/c1-18(2)21-9-11-22(12-10-21)23-13-19(3)29(20(4)14-23)26-15-24(16-30)31-32(26)27-17-33-28-8-6-5-7-25(27)28;1-17-12-21(31-20-8-4-3-5-9-20)13-18(2)26(17)23-14-19(15-27)28-29(23)24-16-30-25-11-7-6-10-22(24)25;1-13(2)18-10-16(29-6)11-19(14(3)4)22(18)28-23(26-20(12-25)27-28)17-9-7-8-15(5)21(17)24;1-26-22(24-21(14-23)25-26)15-11-12-20-18(13-15)17-9-5-6-10-19(17)27(20)16-7-3-2-4-8-16;;;;/h5-15,18H,1-4H3;3-14H,1-2H3;7-8,10-11,13-14H,1-6H3;2-10,12-13H,1H3;;;;/q4*-1;;;;
InChIKeyBGGTXQYNPQWPKC-UHFFFAOYSA-N
XLogP23.75
TPSA228.75 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002359.77
LogP ≤ 523.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 1-(2H-1-benzofuran-2-id-3-yl)-5-(2,6-dimethyl-4-phenoxyphenyl)pyrazole-3-carbonitrile;1-(2H-1-benzothiophen-2-id-3-yl)-5-[2,6-dimethyl-4-(4-propan-2-ylphenyl)phenyl]pyrazole-3-carbonitrile;5-(2-fluoro-3-methylbenzene-6-id-1-yl)-1-[4-methoxy-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole-3-carbonitrile;tetrakis(iridium);1-methyl-5-(9-phenyl-2H-carbazol-2-id-3-yl)-1,2,4-triazole-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2H-1-benzofuran-2-id-3-yl)pyrazole-3-carbonitrile;2-(2H-1-benzothiophen-2-id-3-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile;5-[2,6-di(propan-2-yl)phenyl]-1-(4-fluoro-2H-thiophen-2-id-3-yl)pyrazole-3-carbonitrile;2-(3H-furo[2,3-c]pyrazol-3-id-2-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile;pentakis(iridium);2-(2H-thiophen-2-id-3-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile
CID 158080350

Frequently Asked Questions

What is the IUPAC name of 1-(2H-1-benzofuran-2-id-3-yl)-5-(2,6-dimethyl-4-phenoxyphenyl)pyrazole-3-carbonitrile;1-(2H-1-benzothiophen-2-id-3-yl)-5-[2,6-dimethyl-4-(4-propan-2-ylphenyl)phenyl]pyrazole-3-carbonitrile;5-(2-fluoro-3-methylbenzene-6-id-1-yl)-1-[4-methoxy-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole-3-carbonitrile;tetrakis(iridium);1-methyl-5-(9-phenyl-2H-carbazol-2-id-3-yl)-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-(2H-1-benzofuran-2-id-3-yl)-5-(2,6-dimethyl-4-phenoxyphenyl)pyrazole-3-carbonitrile;1-(2H-1-benzothiophen-2-id-3-yl)-5-[2,6-dimethyl-4-(4-propan-2-ylphenyl)phenyl]pyrazole-3-carbonitrile;5-(2-fluoro-3-methylbenzene-6-id-1-yl)-1-[4-methoxy-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole-3-carbonitrile;tetrakis(iridium);1-methyl-5-(9-phenyl-2H-carbazol-2-id-3-yl)-1,2,4-triazole-3-carbonitrile (CID 159151041) is 1-(2H-1-benzofuran-2-id-3-yl)-5-(2,6-dimethyl-4-phenoxyphenyl)pyrazole-3-carbonitrile;1-(2H-1-benzothiophen-2-id-3-yl)-5-[2,6-dimethyl-4-(4-propan-2-ylphenyl)phenyl]pyrazole-3-carbonitrile;5-(2-fluoro-3-methylbenzene-6-id-1-yl)-1-[4-methoxy-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole-3-carbonitrile;tetrakis(iridium);1-methyl-5-(9-phenyl-2H-carbazol-2-id-3-yl)-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-(2H-1-benzofuran-2-id-3-yl)-5-(2,6-dimethyl-4-phenoxyphenyl)pyrazole-3-carbonitrile;1-(2H-1-benzothiophen-2-id-3-yl)-5-[2,6-dimethyl-4-(4-propan-2-ylphenyl)phenyl]pyrazole-3-carbonitrile;5-(2-fluoro-3-methylbenzene-6-id-1-yl)-1-[4-methoxy-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole-3-carbonitrile;tetrakis(iridium);1-methyl-5-(9-phenyl-2H-carbazol-2-id-3-yl)-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-(2H-1-benzofuran-2-id-3-yl)-5-(2,6-dimethyl-4-phenoxyphenyl)pyrazole-3-carbonitrile;1-(2H-1-benzothiophen-2-id-3-yl)-5-[2,6-dimethyl-4-(4-propan-2-ylphenyl)phenyl]pyrazole-3-carbonitrile;5-(2-fluoro-3-methylbenzene-6-id-1-yl)-1-[4-methoxy-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole-3-carbonitrile;tetrakis(iridium);1-methyl-5-(9-phenyl-2H-carbazol-2-id-3-yl)-1,2,4-triazole-3-carbonitrile is COc1cc(C(C)C)c(-n2nc(C#N)nc2-c2[c-]ccc(C)c2F)c(C(C)C)c1.Cc1cc(-c2ccc(C(C)C)cc2)cc(C)c1-c1cc(C#N)nn1-c1[c-]sc2ccccc12.Cc1cc(Oc2ccccc2)cc(C)c1-c1cc(C#N)nn1-c1[c-]oc2ccccc12.Cn1nc(C#N)nc1-c1[c-]cc2c(c1)c1ccccc1n2-c1ccccc1.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 1-(2H-1-benzofuran-2-id-3-yl)-5-(2,6-dimethyl-4-phenoxyphenyl)pyrazole-3-carbonitrile;1-(2H-1-benzothiophen-2-id-3-yl)-5-[2,6-dimethyl-4-(4-propan-2-ylphenyl)phenyl]pyrazole-3-carbonitrile;5-(2-fluoro-3-methylbenzene-6-id-1-yl)-1-[4-methoxy-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole-3-carbonitrile;tetrakis(iridium);1-methyl-5-(9-phenyl-2H-carbazol-2-id-3-yl)-1,2,4-triazole-3-carbonitrile?
The InChIKey is BGGTXQYNPQWPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N3S.C26H18N3O2.C23H24FN4O.C22H14N5.4Ir/c1-18(2)21-9-11-22(12-10-21)23-13-19(3)29(20(4)14-23)26-15-24(16-30)31-32(26)27-17-33-28-8-6-5-7-25(27)28;1-17-12-21(31-20-8-4-3-5-9-20)13-18(2)26(17)23-14-19(15-27)28-29(23)24-16-30-25-11-7-6-10-22(24)25;1-13(2)18-10-16(29-6)11-19(14(3)4)22(18)28-23(26-20(12-25)27-28)17-9-7-8-15(5)21(17)24;1-26-22(24-21(14-23)25-26)15-11-12-20-18(13-15)17-9-5-6-10-19(17)27(20)16-7-3-2-4-8-16;;;;/h5-15,18H,1-4H3;3-14H,1-2H3;7-8,10-11,13-14H,1-6H3;2-10,12-13H,1H3;;;;/q4*-1;;;;.
What are the key properties of 1-(2H-1-benzofuran-2-id-3-yl)-5-(2,6-dimethyl-4-phenoxyphenyl)pyrazole-3-carbonitrile;1-(2H-1-benzothiophen-2-id-3-yl)-5-[2,6-dimethyl-4-(4-propan-2-ylphenyl)phenyl]pyrazole-3-carbonitrile;5-(2-fluoro-3-methylbenzene-6-id-1-yl)-1-[4-methoxy-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole-3-carbonitrile;tetrakis(iridium);1-methyl-5-(9-phenyl-2H-carbazol-2-id-3-yl)-1,2,4-triazole-3-carbonitrile?
1-(2H-1-benzofuran-2-id-3-yl)-5-(2,6-dimethyl-4-phenoxyphenyl)pyrazole-3-carbonitrile;1-(2H-1-benzothiophen-2-id-3-yl)-5-[2,6-dimethyl-4-(4-propan-2-ylphenyl)phenyl]pyrazole-3-carbonitrile;5-(2-fluoro-3-methylbenzene-6-id-1-yl)-1-[4-methoxy-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole-3-carbonitrile;tetrakis(iridium);1-methyl-5-(9-phenyl-2H-carbazol-2-id-3-yl)-1,2,4-triazole-3-carbonitrile has a molecular weight of 2359.77 g/mol, XLogP of 23.75, 15 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2H-1-benzofuran-2-id-3-yl)-5-(2,6-dimethyl-4-phenoxyphenyl)pyrazole-3-carbonitrile;1-(2H-1-benzothiophen-2-id-3-yl)-5-[2,6-dimethyl-4-(4-propan-2-ylphenyl)phenyl]pyrazole-3-carbonitrile;5-(2-fluoro-3-methylbenzene-6-id-1-yl)-1-[4-methoxy-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole-3-carbonitrile;tetrakis(iridium);1-methyl-5-(9-phenyl-2H-carbazol-2-id-3-yl)-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 159151041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).