3-[2-[2,3-bis(5-methylthiophen-2-yl)-6H-1-benzofuran-6-id-7-yl]pyrazol-3-yl]-2,4,6-trimethylpyridine;tetrakis(iridium);2-isocyano-4-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5H-1,3-benzothiazol-5-ide;4-(2-methyl-6H-1-benzothiophen-6-id-7-yl)-1,5-diphenylimidazole;[1-phenyl-4-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5H-benzimidazol-5-id-2-yl]methanesulfinate

C99H78Ir4N13O3S5-5 — CID 160765877

IUPAC3-[2-[2,3-bis(5-methylthiophen-2-yl)-6H-1-benzofuran-6-id-7-yl]pyrazol-3-yl]-2,4,6-trimethylpyridine;tetrakis(iridium);2-isocyano-4-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5H-1,3-benzothiazol-5-ide;4-(2-methyl-6H-1-benzothiophen-6-id-7-yl)-1,5-diphenylimidazole;[1-phenyl-4-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5H-benzimidazol-5-id-2-yl]methanesulfinate
SMILESCc1cc(C)c(-c2ccnn2-c2[c-]ccc3c(-c4ccc(C)s4)c(-c4ccc(C)s4)oc23)c(C)n1.Cc1cc(C)c(-c2ccnn2-c2[c-]ccc3c2nc(CS(=O)[O-])n3-c2ccccc2)c(C)c1.Cc1cc2cc[c-]c(-c3ncn(-c4ccccc4)c3-c3ccccc3)c2s1.[C-]#[N+]c1nc2c(-n3nccc3-c3c(C)cc(C)cc3C)[c-]ccc2s1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C29H24N3OS2.C26H23N4O2S.C24H17N2S.C20H15N4S.4Ir/c1-16-15-17(2)31-20(5)26(16)22-13-14-30-32(22)23-8-6-7-21-27(24-11-9-18(3)34-24)29(33-28(21)23)25-12-10-19(4)35-25;1-17-14-18(2)25(19(3)15-17)21-12-13-27-30(21)23-11-7-10-22-26(23)28-24(16-33(31)32)29(22)20-8-5-4-6-9-20;1-17-15-19-11-8-14-21(24(19)27-17)22-23(18-9-4-2-5-10-18)26(16-25-22)20-12-6-3-7-13-20;1-12-10-13(2)18(14(3)11-12)15-8-9-22-24(15)16-6-5-7-17-19(16)23-20(21-4)25-17;;;;/h6-7,9-15H,1-5H3;4-10,12-15H,16H2,1-3H3,(H,31,32);2-13,15-16H,1H3;5,7-11H,1-3H3;;;;/q4*-1;;;;/p-1
InChIKeyCPTBAZZJTIUNHZ-UHFFFAOYSA-M
MW2427.00 g/mol
LogP25.41
Rot. Bonds14

About 3-[2-[2,3-bis(5-methylthiophen-2-yl)-6H-1-benzofuran-6-id-7-yl]pyrazol-3-yl]-2,4,6-trimethylpyridine;tetrakis(iridium);2-isocyano-4-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5H-1,3-benzothiazol-5-ide;4-(2-methyl-6H-1-benzothiophen-6-id-7-yl)-1,5-diphenylimidazole;[1-phenyl-4-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5H-benzimidazol-5-id-2-yl]methanesulfinate

3-[2-[2,3-bis(5-methylthiophen-2-yl)-6H-1-benzofuran-6-id-7-yl]pyrazol-3-yl]-2,4,6-trimethylpyridine;tetrakis(iridium);2-isocyano-4-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5H-1,3-benzothiazol-5-ide;4-(2-methyl-6H-1-benzothiophen-6-id-7-yl)-1,5-diphenylimidazole;[1-phenyl-4-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5H-benzimidazol-5-id-2-yl]methanesulfinate (PubChem CID 160765877) has the molecular formula C99H78Ir4N13O3S5-5 and a molecular weight of 2427.00 g/mol. Its IUPAC name is 3-[2-[2,3-bis(5-methylthiophen-2-yl)-6H-1-benzofuran-6-id-7-yl]pyrazol-3-yl]-2,4,6-trimethylpyridine;tetrakis(iridium);2-isocyano-4-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5H-1,3-benzothiazol-5-ide;4-(2-methyl-6H-1-benzothiophen-6-id-7-yl)-1,5-diphenylimidazole;[1-phenyl-4-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5H-benzimidazol-5-id-2-yl]methanesulfinate.

Molecular Properties

Compound Name3-[2-[2,3-bis(5-methylthiophen-2-yl)-6H-1-benzofuran-6-id-7-yl]pyrazol-3-yl]-2,4,6-trimethylpyridine;tetrakis(iridium);2-isocyano-4-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5H-1,3-benzothiazol-5-ide;4-(2-methyl-6H-1-benzothiophen-6-id-7-yl)-1,5-diphenylimidazole;[1-phenyl-4-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5H-benzimidazol-5-id-2-yl]methanesulfinate
PubChem CID160765877
Molecular FormulaC99H78Ir4N13O3S5-5
Molecular Weight2427.00 g/mol
Exact Mass2428.35
IUPAC Name3-[2-[2,3-bis(5-methylthiophen-2-yl)-6H-1-benzofuran-6-id-7-yl]pyrazol-3-yl]-2,4,6-trimethylpyridine;tetrakis(iridium);2-isocyano-4-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5H-1,3-benzothiazol-5-ide;4-(2-methyl-6H-1-benzothiophen-6-id-7-yl)-1,5-diphenylimidazole;[1-phenyl-4-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5H-benzimidazol-5-id-2-yl]methanesulfinate
SMILESCc1cc(C)c(-c2ccnn2-c2[c-]ccc3c(-c4ccc(C)s4)c(-c4ccc(C)s4)oc23)c(C)n1.Cc1cc(C)c(-c2ccnn2-c2[c-]ccc3c2nc(CS(=O)[O-])n3-c2ccccc2)c(C)c1.Cc1cc2cc[c-]c(-c3ncn(-c4ccccc4)c3-c3ccccc3)c2s1.[C-]#[N+]c1nc2c(-n3nccc3-c3c(C)cc(C)cc3C)[c-]ccc2s1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C29H24N3OS2.C26H23N4O2S.C24H17N2S.C20H15N4S.4Ir/c1-16-15-17(2)31-20(5)26(16)22-13-14-30-32(22)23-8-6-7-21-27(24-11-9-18(3)34-24)29(33-28(21)23)25-12-10-19(4)35-25;1-17-14-18(2)25(19(3)15-17)21-12-13-27-30(21)23-11-7-10-22-26(23)28-24(16-33(31)32)29(22)20-8-5-4-6-9-20;1-17-15-19-11-8-14-21(24(19)27-17)22-23(18-9-4-2-5-10-18)26(16-25-22)20-12-6-3-7-13-20;1-12-10-13(2)18(14(3)11-12)15-8-9-22-24(15)16-6-5-7-17-19(16)23-20(21-4)25-17;;;;/h6-7,9-15H,1-5H3;4-10,12-15H,16H2,1-3H3,(H,31,32);2-13,15-16H,1H3;5,7-11H,1-3H3;;;;/q4*-1;;;;/p-1
InChIKeyCPTBAZZJTIUNHZ-UHFFFAOYSA-M
XLogP25.41
TPSA172.51 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002427.00
LogP ≤ 525.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 3-[2-[2,3-bis(5-methylthiophen-2-yl)-6H-1-benzofuran-6-id-7-yl]pyrazol-3-yl]-2,4,6-trimethylpyridine;tetrakis(iridium);2-isocyano-4-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5H-1,3-benzothiazol-5-ide;4-(2-methyl-6H-1-benzothiophen-6-id-7-yl)-1,5-diphenylimidazole;[1-phenyl-4-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5H-benzimidazol-5-id-2-yl]methanesulfinate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2,3-bis(5-methylthiophen-2-yl)-6H-1-benzofuran-6-id-7-yl]pyrazol-3-yl]-2,4,6-trimethylpyridine;tetrakis(iridium);2-isocyano-4-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5H-1,3-benzothiazol-5-ide;4-(2-methyl-6H-1-benzothiophen-6-id-7-yl)-1,5-diphenylimidazole;[1-phenyl-4-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5H-benzimidazol-5-id-2-yl]methanesulfinate?
The IUPAC name of 3-[2-[2,3-bis(5-methylthiophen-2-yl)-6H-1-benzofuran-6-id-7-yl]pyrazol-3-yl]-2,4,6-trimethylpyridine;tetrakis(iridium);2-isocyano-4-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5H-1,3-benzothiazol-5-ide;4-(2-methyl-6H-1-benzothiophen-6-id-7-yl)-1,5-diphenylimidazole;[1-phenyl-4-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5H-benzimidazol-5-id-2-yl]methanesulfinate (CID 160765877) is 3-[2-[2,3-bis(5-methylthiophen-2-yl)-6H-1-benzofuran-6-id-7-yl]pyrazol-3-yl]-2,4,6-trimethylpyridine;tetrakis(iridium);2-isocyano-4-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5H-1,3-benzothiazol-5-ide;4-(2-methyl-6H-1-benzothiophen-6-id-7-yl)-1,5-diphenylimidazole;[1-phenyl-4-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5H-benzimidazol-5-id-2-yl]methanesulfinate.
What is the SMILES notation for 3-[2-[2,3-bis(5-methylthiophen-2-yl)-6H-1-benzofuran-6-id-7-yl]pyrazol-3-yl]-2,4,6-trimethylpyridine;tetrakis(iridium);2-isocyano-4-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5H-1,3-benzothiazol-5-ide;4-(2-methyl-6H-1-benzothiophen-6-id-7-yl)-1,5-diphenylimidazole;[1-phenyl-4-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5H-benzimidazol-5-id-2-yl]methanesulfinate?
The canonical SMILES for 3-[2-[2,3-bis(5-methylthiophen-2-yl)-6H-1-benzofuran-6-id-7-yl]pyrazol-3-yl]-2,4,6-trimethylpyridine;tetrakis(iridium);2-isocyano-4-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5H-1,3-benzothiazol-5-ide;4-(2-methyl-6H-1-benzothiophen-6-id-7-yl)-1,5-diphenylimidazole;[1-phenyl-4-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5H-benzimidazol-5-id-2-yl]methanesulfinate is Cc1cc(C)c(-c2ccnn2-c2[c-]ccc3c(-c4ccc(C)s4)c(-c4ccc(C)s4)oc23)c(C)n1.Cc1cc(C)c(-c2ccnn2-c2[c-]ccc3c2nc(CS(=O)[O-])n3-c2ccccc2)c(C)c1.Cc1cc2cc[c-]c(-c3ncn(-c4ccccc4)c3-c3ccccc3)c2s1.[C-]#[N+]c1nc2c(-n3nccc3-c3c(C)cc(C)cc3C)[c-]ccc2s1.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 3-[2-[2,3-bis(5-methylthiophen-2-yl)-6H-1-benzofuran-6-id-7-yl]pyrazol-3-yl]-2,4,6-trimethylpyridine;tetrakis(iridium);2-isocyano-4-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5H-1,3-benzothiazol-5-ide;4-(2-methyl-6H-1-benzothiophen-6-id-7-yl)-1,5-diphenylimidazole;[1-phenyl-4-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5H-benzimidazol-5-id-2-yl]methanesulfinate?
The InChIKey is CPTBAZZJTIUNHZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H24N3OS2.C26H23N4O2S.C24H17N2S.C20H15N4S.4Ir/c1-16-15-17(2)31-20(5)26(16)22-13-14-30-32(22)23-8-6-7-21-27(24-11-9-18(3)34-24)29(33-28(21)23)25-12-10-19(4)35-25;1-17-14-18(2)25(19(3)15-17)21-12-13-27-30(21)23-11-7-10-22-26(23)28-24(16-33(31)32)29(22)20-8-5-4-6-9-20;1-17-15-19-11-8-14-21(24(19)27-17)22-23(18-9-4-2-5-10-18)26(16-25-22)20-12-6-3-7-13-20;1-12-10-13(2)18(14(3)11-12)15-8-9-22-24(15)16-6-5-7-17-19(16)23-20(21-4)25-17;;;;/h6-7,9-15H,1-5H3;4-10,12-15H,16H2,1-3H3,(H,31,32);2-13,15-16H,1H3;5,7-11H,1-3H3;;;;/q4*-1;;;;/p-1.
What are the key properties of 3-[2-[2,3-bis(5-methylthiophen-2-yl)-6H-1-benzofuran-6-id-7-yl]pyrazol-3-yl]-2,4,6-trimethylpyridine;tetrakis(iridium);2-isocyano-4-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5H-1,3-benzothiazol-5-ide;4-(2-methyl-6H-1-benzothiophen-6-id-7-yl)-1,5-diphenylimidazole;[1-phenyl-4-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5H-benzimidazol-5-id-2-yl]methanesulfinate?
3-[2-[2,3-bis(5-methylthiophen-2-yl)-6H-1-benzofuran-6-id-7-yl]pyrazol-3-yl]-2,4,6-trimethylpyridine;tetrakis(iridium);2-isocyano-4-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5H-1,3-benzothiazol-5-ide;4-(2-methyl-6H-1-benzothiophen-6-id-7-yl)-1,5-diphenylimidazole;[1-phenyl-4-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5H-benzimidazol-5-id-2-yl]methanesulfinate has a molecular weight of 2427.00 g/mol, XLogP of 25.41, 14 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2,3-bis(5-methylthiophen-2-yl)-6H-1-benzofuran-6-id-7-yl]pyrazol-3-yl]-2,4,6-trimethylpyridine;tetrakis(iridium);2-isocyano-4-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5H-1,3-benzothiazol-5-ide;4-(2-methyl-6H-1-benzothiophen-6-id-7-yl)-1,5-diphenylimidazole;[1-phenyl-4-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5H-benzimidazol-5-id-2-yl]methanesulfinate is sourced from PubChem (CID 160765877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).