1-(2-butan-2-yl-6-propan-2-ylphenyl)-5-phenyl-2-(2H-thiophen-2-id-3-yl)imidazole;tetrakis(iridium);6-methyl-7-(2-methylnaphthalen-1-yl)-2-phenyl-1,3-benzothiazole;1-(2-methyl-6-propan-2-ylphenyl)-2-(3H-thiophen-3-id-2-yl)imidazole;2-(3-methylsulfinylbenzene-6-id-1-yl)-1,3-benzothiazole

C82H72Ir4N6OS5-4 — CID 157246647

IUPAC1-(2-butan-2-yl-6-propan-2-ylphenyl)-5-phenyl-2-(2H-thiophen-2-id-3-yl)imidazole;tetrakis(iridium);6-methyl-7-(2-methylnaphthalen-1-yl)-2-phenyl-1,3-benzothiazole;1-(2-methyl-6-propan-2-ylphenyl)-2-(3H-thiophen-3-id-2-yl)imidazole;2-(3-methylsulfinylbenzene-6-id-1-yl)-1,3-benzothiazole
SMILESCCC(C)c1cccc(C(C)C)c1-n1c(-c2ccccc2)cnc1-c1[c-]scc1.CS(=O)c1cc[c-]c(-c2nc3ccccc3s2)c1.Cc1ccc2ccccc2c1-c1c(C)ccc2nc(-c3[c-]cccc3)sc12.Cc1cccc(C(C)C)c1-n1ccnc1-c1[c-]ccs1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C26H27N2S.C25H18NS.C17H17N2S.C14H10NOS2.4Ir/c1-5-19(4)23-13-9-12-22(18(2)3)25(23)28-24(20-10-7-6-8-11-20)16-27-26(28)21-14-15-29-17-21;1-16-12-14-18-8-6-7-11-20(18)22(16)23-17(2)13-15-21-24(23)27-25(26-21)19-9-4-3-5-10-19;1-12(2)14-7-4-6-13(3)16(14)19-10-9-18-17(19)15-8-5-11-20-15;1-18(16)11-6-4-5-10(9-11)14-15-12-7-2-3-8-13(12)17-14;;;;/h6-16,18-19H,5H2,1-4H3;3-9,11-15H,1-2H3;4-7,9-12H,1-3H3;2-4,6-9H,1H3;;;;/q4*-1;;;;
InChIKeyMSINHWQQRXLTLW-UHFFFAOYSA-N
MW2086.72 g/mol
LogP23.23
Rot. Bonds13

About 1-(2-butan-2-yl-6-propan-2-ylphenyl)-5-phenyl-2-(2H-thiophen-2-id-3-yl)imidazole;tetrakis(iridium);6-methyl-7-(2-methylnaphthalen-1-yl)-2-phenyl-1,3-benzothiazole;1-(2-methyl-6-propan-2-ylphenyl)-2-(3H-thiophen-3-id-2-yl)imidazole;2-(3-methylsulfinylbenzene-6-id-1-yl)-1,3-benzothiazole

1-(2-butan-2-yl-6-propan-2-ylphenyl)-5-phenyl-2-(2H-thiophen-2-id-3-yl)imidazole;tetrakis(iridium);6-methyl-7-(2-methylnaphthalen-1-yl)-2-phenyl-1,3-benzothiazole;1-(2-methyl-6-propan-2-ylphenyl)-2-(3H-thiophen-3-id-2-yl)imidazole;2-(3-methylsulfinylbenzene-6-id-1-yl)-1,3-benzothiazole (PubChem CID 157246647) has the molecular formula C82H72Ir4N6OS5-4 and a molecular weight of 2086.72 g/mol. Its IUPAC name is 1-(2-butan-2-yl-6-propan-2-ylphenyl)-5-phenyl-2-(2H-thiophen-2-id-3-yl)imidazole;tetrakis(iridium);6-methyl-7-(2-methylnaphthalen-1-yl)-2-phenyl-1,3-benzothiazole;1-(2-methyl-6-propan-2-ylphenyl)-2-(3H-thiophen-3-id-2-yl)imidazole;2-(3-methylsulfinylbenzene-6-id-1-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name1-(2-butan-2-yl-6-propan-2-ylphenyl)-5-phenyl-2-(2H-thiophen-2-id-3-yl)imidazole;tetrakis(iridium);6-methyl-7-(2-methylnaphthalen-1-yl)-2-phenyl-1,3-benzothiazole;1-(2-methyl-6-propan-2-ylphenyl)-2-(3H-thiophen-3-id-2-yl)imidazole;2-(3-methylsulfinylbenzene-6-id-1-yl)-1,3-benzothiazole
PubChem CID157246647
Molecular FormulaC82H72Ir4N6OS5-4
Molecular Weight2086.72 g/mol
Exact Mass2088.29
IUPAC Name1-(2-butan-2-yl-6-propan-2-ylphenyl)-5-phenyl-2-(2H-thiophen-2-id-3-yl)imidazole;tetrakis(iridium);6-methyl-7-(2-methylnaphthalen-1-yl)-2-phenyl-1,3-benzothiazole;1-(2-methyl-6-propan-2-ylphenyl)-2-(3H-thiophen-3-id-2-yl)imidazole;2-(3-methylsulfinylbenzene-6-id-1-yl)-1,3-benzothiazole
SMILESCCC(C)c1cccc(C(C)C)c1-n1c(-c2ccccc2)cnc1-c1[c-]scc1.CS(=O)c1cc[c-]c(-c2nc3ccccc3s2)c1.Cc1ccc2ccccc2c1-c1c(C)ccc2nc(-c3[c-]cccc3)sc12.Cc1cccc(C(C)C)c1-n1ccnc1-c1[c-]ccs1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C26H27N2S.C25H18NS.C17H17N2S.C14H10NOS2.4Ir/c1-5-19(4)23-13-9-12-22(18(2)3)25(23)28-24(20-10-7-6-8-11-20)16-27-26(28)21-14-15-29-17-21;1-16-12-14-18-8-6-7-11-20(18)22(16)23-17(2)13-15-21-24(23)27-25(26-21)19-9-4-3-5-10-19;1-12(2)14-7-4-6-13(3)16(14)19-10-9-18-17(19)15-8-5-11-20-15;1-18(16)11-6-4-5-10(9-11)14-15-12-7-2-3-8-13(12)17-14;;;;/h6-16,18-19H,5H2,1-4H3;3-9,11-15H,1-2H3;4-7,9-12H,1-3H3;2-4,6-9H,1H3;;;;/q4*-1;;;;
InChIKeyMSINHWQQRXLTLW-UHFFFAOYSA-N
XLogP23.23
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002086.72
LogP ≤ 523.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-(2-butan-2-yl-6-propan-2-ylphenyl)-5-phenyl-2-(2H-thiophen-2-id-3-yl)imidazole;tetrakis(iridium);6-methyl-7-(2-methylnaphthalen-1-yl)-2-phenyl-1,3-benzothiazole;1-(2-methyl-6-propan-2-ylphenyl)-2-(3H-thiophen-3-id-2-yl)imidazole;2-(3-methylsulfinylbenzene-6-id-1-yl)-1,3-benzothiazole 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

7-carbazol-9-yl-10H-imidazo[2,1-a]isoquinolin-10-ide;7-indol-1-yl-10H-imidazo[2,1-a]isoquinolin-10-ide;pentakis(iridium);7-(5-methylthiophen-2-yl)-10H-imidazo[2,1-a]isoquinolin-10-ide;7-(9-phenylcarbazol-3-yl)-10H-imidazo[2,1-a]isoquinolin-10-ide;3-[2-(trifluoromethyl)phenyl]-10H-imidazo[2,1-a]isoquinolin-10-ide
CID 158035796
[4-[cyclohexyl(dideuterio)methyl]-6-phenyl-3-pyridinyl]-trimethylgermane;bis([4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylgermane);1-(2,6-diphenylphenyl)-2-[7-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;1-(2,4-diphenylphenyl)-2-[7-(2-fluorophenyl)-1-phenyl-3H-dibenzothiophen-3-id-4-yl]benzimidazole;1-(2,5-diphenylphenyl)-7-fluoro-2-[8-[4-(trifluoromethyl)phenyl]-3H-dibenzothiophen-3-id-4-yl]benzimidazole;tris(iridium)
CID 162216081
1-tert-butyl-4-propan-2-ylbenzene;1-cyclopropyl-4-(1,1-difluoroethylsulfonyl)benzene;1-(1,1-difluoroethylsulfanyl)-4-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylaniline;2,4-dimethyl-1-propan-2-ylbenzene;1-(1-fluoroethyl)-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;tris(1-methyl-4-propan-2-ylbenzene);1-methyl-5-propan-2-ylbenzimidazole;1-methyl-6-propan-2-ylbenzimidazole;5-methyl-2-propan-2-ylpyridine;1-phenyl-4-propan-2-ylbenzene;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-4-(1,1,2,2-tetrafluoropropyl)benzene
CID 167708509
7-[4-[4-(3-Thiophen-2-ylimidazo[4,5-b]pyridin-2-yl)naphthalen-1-yl]naphthalen-1-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 21356990
3-[2-(3-Carbazol-9-ylphenyl)dibenzothiophen-4-yl]-9-[[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]methyl]carbazole;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole
CID 58059115
5-(1,3-dicyclohexyldibenzothiophen-4-yl)-11H-isoindolo[2,1-a]benzimidazol-10-ium
CID 58400932
1-(1,3-Dicyclohexyldibenzothiophen-4-yl)-2-phenylimidazole;iridium
CID 58400989
CID 59358998
CID 59358998
CID 59359019
CID 59359019
6-fluoro-9,11-dimethyl-2-(1-methylimidazol-2-yl)-4H-phenanthro[9,10-d][1,3]thiazol-4-ide;iridium
CID 59359194
5-(4-Carbazol-9-ylphenyl)-6-naphthalen-2-ylimidazo[2,1-b][1,3]thiazole
CID 59691170
6-Phenyl-5-[9-phenyl-6-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)carbazol-3-yl]imidazo[2,1-b][1,3]thiazole
CID 59999912

Frequently Asked Questions

What is the IUPAC name of 1-(2-butan-2-yl-6-propan-2-ylphenyl)-5-phenyl-2-(2H-thiophen-2-id-3-yl)imidazole;tetrakis(iridium);6-methyl-7-(2-methylnaphthalen-1-yl)-2-phenyl-1,3-benzothiazole;1-(2-methyl-6-propan-2-ylphenyl)-2-(3H-thiophen-3-id-2-yl)imidazole;2-(3-methylsulfinylbenzene-6-id-1-yl)-1,3-benzothiazole?
The IUPAC name of 1-(2-butan-2-yl-6-propan-2-ylphenyl)-5-phenyl-2-(2H-thiophen-2-id-3-yl)imidazole;tetrakis(iridium);6-methyl-7-(2-methylnaphthalen-1-yl)-2-phenyl-1,3-benzothiazole;1-(2-methyl-6-propan-2-ylphenyl)-2-(3H-thiophen-3-id-2-yl)imidazole;2-(3-methylsulfinylbenzene-6-id-1-yl)-1,3-benzothiazole (CID 157246647) is 1-(2-butan-2-yl-6-propan-2-ylphenyl)-5-phenyl-2-(2H-thiophen-2-id-3-yl)imidazole;tetrakis(iridium);6-methyl-7-(2-methylnaphthalen-1-yl)-2-phenyl-1,3-benzothiazole;1-(2-methyl-6-propan-2-ylphenyl)-2-(3H-thiophen-3-id-2-yl)imidazole;2-(3-methylsulfinylbenzene-6-id-1-yl)-1,3-benzothiazole.
What is the SMILES notation for 1-(2-butan-2-yl-6-propan-2-ylphenyl)-5-phenyl-2-(2H-thiophen-2-id-3-yl)imidazole;tetrakis(iridium);6-methyl-7-(2-methylnaphthalen-1-yl)-2-phenyl-1,3-benzothiazole;1-(2-methyl-6-propan-2-ylphenyl)-2-(3H-thiophen-3-id-2-yl)imidazole;2-(3-methylsulfinylbenzene-6-id-1-yl)-1,3-benzothiazole?
The canonical SMILES for 1-(2-butan-2-yl-6-propan-2-ylphenyl)-5-phenyl-2-(2H-thiophen-2-id-3-yl)imidazole;tetrakis(iridium);6-methyl-7-(2-methylnaphthalen-1-yl)-2-phenyl-1,3-benzothiazole;1-(2-methyl-6-propan-2-ylphenyl)-2-(3H-thiophen-3-id-2-yl)imidazole;2-(3-methylsulfinylbenzene-6-id-1-yl)-1,3-benzothiazole is CCC(C)c1cccc(C(C)C)c1-n1c(-c2ccccc2)cnc1-c1[c-]scc1.CS(=O)c1cc[c-]c(-c2nc3ccccc3s2)c1.Cc1ccc2ccccc2c1-c1c(C)ccc2nc(-c3[c-]cccc3)sc12.Cc1cccc(C(C)C)c1-n1ccnc1-c1[c-]ccs1.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 1-(2-butan-2-yl-6-propan-2-ylphenyl)-5-phenyl-2-(2H-thiophen-2-id-3-yl)imidazole;tetrakis(iridium);6-methyl-7-(2-methylnaphthalen-1-yl)-2-phenyl-1,3-benzothiazole;1-(2-methyl-6-propan-2-ylphenyl)-2-(3H-thiophen-3-id-2-yl)imidazole;2-(3-methylsulfinylbenzene-6-id-1-yl)-1,3-benzothiazole?
The InChIKey is MSINHWQQRXLTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N2S.C25H18NS.C17H17N2S.C14H10NOS2.4Ir/c1-5-19(4)23-13-9-12-22(18(2)3)25(23)28-24(20-10-7-6-8-11-20)16-27-26(28)21-14-15-29-17-21;1-16-12-14-18-8-6-7-11-20(18)22(16)23-17(2)13-15-21-24(23)27-25(26-21)19-9-4-3-5-10-19;1-12(2)14-7-4-6-13(3)16(14)19-10-9-18-17(19)15-8-5-11-20-15;1-18(16)11-6-4-5-10(9-11)14-15-12-7-2-3-8-13(12)17-14;;;;/h6-16,18-19H,5H2,1-4H3;3-9,11-15H,1-2H3;4-7,9-12H,1-3H3;2-4,6-9H,1H3;;;;/q4*-1;;;;.
What are the key properties of 1-(2-butan-2-yl-6-propan-2-ylphenyl)-5-phenyl-2-(2H-thiophen-2-id-3-yl)imidazole;tetrakis(iridium);6-methyl-7-(2-methylnaphthalen-1-yl)-2-phenyl-1,3-benzothiazole;1-(2-methyl-6-propan-2-ylphenyl)-2-(3H-thiophen-3-id-2-yl)imidazole;2-(3-methylsulfinylbenzene-6-id-1-yl)-1,3-benzothiazole?
1-(2-butan-2-yl-6-propan-2-ylphenyl)-5-phenyl-2-(2H-thiophen-2-id-3-yl)imidazole;tetrakis(iridium);6-methyl-7-(2-methylnaphthalen-1-yl)-2-phenyl-1,3-benzothiazole;1-(2-methyl-6-propan-2-ylphenyl)-2-(3H-thiophen-3-id-2-yl)imidazole;2-(3-methylsulfinylbenzene-6-id-1-yl)-1,3-benzothiazole has a molecular weight of 2086.72 g/mol, XLogP of 23.23, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butan-2-yl-6-propan-2-ylphenyl)-5-phenyl-2-(2H-thiophen-2-id-3-yl)imidazole;tetrakis(iridium);6-methyl-7-(2-methylnaphthalen-1-yl)-2-phenyl-1,3-benzothiazole;1-(2-methyl-6-propan-2-ylphenyl)-2-(3H-thiophen-3-id-2-yl)imidazole;2-(3-methylsulfinylbenzene-6-id-1-yl)-1,3-benzothiazole is sourced from PubChem (CID 157246647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).