5-(1,3-dicyclohexyldibenzothiophen-4-yl)-11H-isoindolo[2,1-a]benzimidazol-10-ium;1-(1,3-dicyclohexyldibenzothiophen-2-yl)-2-phenylbenzimidazole;1-(2,4-dicyclohexyldibenzothiophen-1-yl)-2-phenylbenzimidazole;1-(2,4-dicyclohexyldibenzothiophen-3-yl)-2-phenylbenzimidazole;tris(iridium)

C149H142Ir3N8S4-2 — CID 158469358

IUPAC5-(1,3-dicyclohexyldibenzothiophen-4-yl)-11H-isoindolo[2,1-a]benzimidazol-10-ium;1-(1,3-dicyclohexyldibenzothiophen-2-yl)-2-phenylbenzimidazole;1-(2,4-dicyclohexyldibenzothiophen-1-yl)-2-phenylbenzimidazole;1-(2,4-dicyclohexyldibenzothiophen-3-yl)-2-phenylbenzimidazole;tris(iridium)
SMILES[Ir].[Ir].[Ir].[c-]1ccccc1-c1nc2ccccc2n1-c1c(C2CCCCC2)cc(C2CCCCC2)c2sc3ccccc3c12.[c-]1ccccc1-c1nc2ccccc2n1-c1c(C2CCCCC2)cc2c(sc3ccccc32)c1C1CCCCC1.[c-]1ccccc1-c1nc2ccccc2n1-c1c(C2CCCCC2)cc2sc3ccccc3c2c1C1CCCCC1.c1ccc2c(c1)C[n+]1c-2n(-c2c(C3CCCCC3)cc(C3CCCCC3)c3c2sc2ccccc23)c2ccccc21
InChIInChI=1S/C38H37N2S.3C37H35N2S.3Ir/c1-3-13-25(14-4-1)30-23-31(26-15-5-2-6-16-26)36(37-35(30)29-19-9-12-22-34(29)41-37)40-33-21-11-10-20-32(33)39-24-27-17-7-8-18-28(27)38(39)40;1-4-14-25(15-5-1)29-24-30-28-20-10-13-23-33(28)40-36(30)34(26-16-6-2-7-17-26)35(29)39-32-22-12-11-21-31(32)38-37(39)27-18-8-3-9-19-27;1-4-14-25(15-5-1)29-24-30(26-16-6-2-7-17-26)36-34(28-20-10-13-23-33(28)40-36)35(29)39-32-22-12-11-21-31(32)38-37(39)27-18-8-3-9-19-27;1-4-14-25(15-5-1)29-24-33-35(28-20-10-13-23-32(28)40-33)34(26-16-6-2-7-17-26)36(29)39-31-22-12-11-21-30(31)38-37(39)27-18-8-3-9-19-27;;;/h7-12,17-23,25-26H,1-6,13-16,24H2;3*3,8-13,18,20-26H,1-2,4-7,14-17H2;;;/q+1;3*-1;;;
InChIKeyZZMWZLHKJZHSIC-UHFFFAOYSA-N
MW2749.75 g/mol
LogP43.27
Rot. Bonds15

About 5-(1,3-dicyclohexyldibenzothiophen-4-yl)-11H-isoindolo[2,1-a]benzimidazol-10-ium;1-(1,3-dicyclohexyldibenzothiophen-2-yl)-2-phenylbenzimidazole;1-(2,4-dicyclohexyldibenzothiophen-1-yl)-2-phenylbenzimidazole;1-(2,4-dicyclohexyldibenzothiophen-3-yl)-2-phenylbenzimidazole;tris(iridium)

5-(1,3-dicyclohexyldibenzothiophen-4-yl)-11H-isoindolo[2,1-a]benzimidazol-10-ium;1-(1,3-dicyclohexyldibenzothiophen-2-yl)-2-phenylbenzimidazole;1-(2,4-dicyclohexyldibenzothiophen-1-yl)-2-phenylbenzimidazole;1-(2,4-dicyclohexyldibenzothiophen-3-yl)-2-phenylbenzimidazole;tris(iridium) (PubChem CID 158469358) has the molecular formula C149H142Ir3N8S4-2 and a molecular weight of 2749.75 g/mol. Its IUPAC name is 5-(1,3-dicyclohexyldibenzothiophen-4-yl)-11H-isoindolo[2,1-a]benzimidazol-10-ium;1-(1,3-dicyclohexyldibenzothiophen-2-yl)-2-phenylbenzimidazole;1-(2,4-dicyclohexyldibenzothiophen-1-yl)-2-phenylbenzimidazole;1-(2,4-dicyclohexyldibenzothiophen-3-yl)-2-phenylbenzimidazole;tris(iridium).

Molecular Properties

Compound Name5-(1,3-dicyclohexyldibenzothiophen-4-yl)-11H-isoindolo[2,1-a]benzimidazol-10-ium;1-(1,3-dicyclohexyldibenzothiophen-2-yl)-2-phenylbenzimidazole;1-(2,4-dicyclohexyldibenzothiophen-1-yl)-2-phenylbenzimidazole;1-(2,4-dicyclohexyldibenzothiophen-3-yl)-2-phenylbenzimidazole;tris(iridium)
PubChem CID158469358
Molecular FormulaC149H142Ir3N8S4-2
Molecular Weight2749.75 g/mol
Exact Mass2749.91
IUPAC Name5-(1,3-dicyclohexyldibenzothiophen-4-yl)-11H-isoindolo[2,1-a]benzimidazol-10-ium;1-(1,3-dicyclohexyldibenzothiophen-2-yl)-2-phenylbenzimidazole;1-(2,4-dicyclohexyldibenzothiophen-1-yl)-2-phenylbenzimidazole;1-(2,4-dicyclohexyldibenzothiophen-3-yl)-2-phenylbenzimidazole;tris(iridium)
SMILES[Ir].[Ir].[Ir].[c-]1ccccc1-c1nc2ccccc2n1-c1c(C2CCCCC2)cc(C2CCCCC2)c2sc3ccccc3c12.[c-]1ccccc1-c1nc2ccccc2n1-c1c(C2CCCCC2)cc2c(sc3ccccc32)c1C1CCCCC1.[c-]1ccccc1-c1nc2ccccc2n1-c1c(C2CCCCC2)cc2sc3ccccc3c2c1C1CCCCC1.c1ccc2c(c1)C[n+]1c-2n(-c2c(C3CCCCC3)cc(C3CCCCC3)c3c2sc2ccccc23)c2ccccc21
InChIInChI=1S/C38H37N2S.3C37H35N2S.3Ir/c1-3-13-25(14-4-1)30-23-31(26-15-5-2-6-16-26)36(37-35(30)29-19-9-12-22-34(29)41-37)40-33-21-11-10-20-32(33)39-24-27-17-7-8-18-28(27)38(39)40;1-4-14-25(15-5-1)29-24-30-28-20-10-13-23-33(28)40-36(30)34(26-16-6-2-7-17-26)35(29)39-32-22-12-11-21-31(32)38-37(39)27-18-8-3-9-19-27;1-4-14-25(15-5-1)29-24-30(26-16-6-2-7-17-26)36-34(28-20-10-13-23-33(28)40-36)35(29)39-32-22-12-11-21-31(32)38-37(39)27-18-8-3-9-19-27;1-4-14-25(15-5-1)29-24-33-35(28-20-10-13-23-32(28)40-33)34(26-16-6-2-7-17-26)36(29)39-31-22-12-11-21-30(31)38-37(39)27-18-8-3-9-19-27;;;/h7-12,17-23,25-26H,1-6,13-16,24H2;3*3,8-13,18,20-26H,1-2,4-7,14-17H2;;;/q+1;3*-1;;;
InChIKeyZZMWZLHKJZHSIC-UHFFFAOYSA-N
XLogP43.27
TPSA62.27 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms164
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002749.75
LogP ≤ 543.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-(1,3-dicyclohexyldibenzothiophen-4-yl)-11H-isoindolo[2,1-a]benzimidazol-10-ium;1-(1,3-dicyclohexyldibenzothiophen-2-yl)-2-phenylbenzimidazole;1-(2,4-dicyclohexyldibenzothiophen-1-yl)-2-phenylbenzimidazole;1-(2,4-dicyclohexyldibenzothiophen-3-yl)-2-phenylbenzimidazole;tris(iridium) with MolForge

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Related Compounds

1-(2,4-dicyclohexyldibenzothiophen-3-yl)-2-phenylimidazole;iridium
CID 58401052
1-[1,3-bis(2-methylpropyl)dibenzothiophen-2-yl]-2-phenylbenzimidazole;1-[2,4-bis(2-methylpropyl)dibenzothiophen-3-yl]-2-phenylbenzimidazole;1-(1,3-dicyclohexyldibenzofuran-4-yl)-2-phenylbenzimidazole;1-(2,4-dicyclohexyldibenzofuran-1-yl)-2-phenylbenzimidazole;1-[1,3-di(propan-2-yl)dibenzothiophen-2-yl]-2-phenylbenzimidazole;1-[1,3-di(propan-2-yl)dibenzothiophen-4-yl]-2-phenylbenzimidazole;1-[2,4-di(propan-2-yl)dibenzothiophen-1-yl]-2-phenylbenzimidazole;1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-phenylbenzimidazole;octakis(iridium)
CID 159748500
1-[1,3-bis(2-methylpropyl)dibenzothiophen-2-yl]-2-phenylbenzimidazole;1-[1,3-bis(2-methylpropyl)dibenzothiophen-4-yl]-2-phenylbenzimidazole;1-[2,4-bis(2-methylpropyl)dibenzothiophen-1-yl]-2-phenylbenzimidazole;1-[2,4-bis(2-methylpropyl)dibenzothiophen-3-yl]-2-phenylbenzimidazole;tetrakis(iridium)
CID 159250290
12-[4-(4-butylcyclohexyl)-2-cyclohexyldibenzothiophen-1-yl]-5,6-diethyl-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium
CID 123521946
8-aza-1-azoniahexacyclo[17.2.1.02,7.08,21.09,14.015,20]docosa-1(21),2,4,6,9,11,13,15,17,19-decaene;2-(3H-dibenzothiophen-3-id-4-yl)pyridine;1,2,3,7,8,9,10-heptadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;4-hydroxypent-3-en-2-one;bis(iridium);5-phenyl-11H-isoindolo[2,1-a]benzimidazol-10-ium;1-phenyl-2-phenylbenzimidazole;2-phenylpyridine;20-thia-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
CID 161479203
(4-cyclohexyl-6-phenyl-3-pyridinyl)-trimethylsilane;iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-1-(2-phenylphenyl)benzimidazole
CID 156659225
CID 159313673
CID 159313673
7-(2,6-dimethylphenyl)-6-phenyl-5,7-diazatetracyclo[9.3.2.02,10.04,8]hexadeca-2,4(8),5,9-tetraene;iridium
CID 140756461
4-(2-deuteriopropan-2-yl)-2-phenyl-5-(trideuteriomethyl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-[1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium
CID 170941193
1-(1,3-dicyclohexyldibenzofuran-4-yl)-2-phenylimidazole;iridium
CID 58400909
1-[1,3-bis(2-methylpropyl)dibenzothiophen-2-yl]-5H-imidazo[2,1-a]isoindol-4-ium;1-[1,3-bis(2-methylpropyl)dibenzothiophen-4-yl]-5H-imidazo[2,1-a]isoindol-4-ium;1-[2,4-bis(2-methylpropyl)dibenzothiophen-1-yl]-5H-imidazo[2,1-a]isoindol-4-ium;1-[2,4-bis(2-methylpropyl)dibenzothiophen-3-yl]-5H-imidazo[2,1-a]isoindol-4-ium;1-(1,3-dicyclohexyldibenzofuran-4-yl)-5H-imidazo[2,1-a]isoindol-4-ium;1-(2,4-dicyclohexyldibenzofuran-1-yl)-5H-imidazo[2,1-a]isoindol-4-ium;1-[1,3-di(propan-2-yl)dibenzothiophen-2-yl]-5H-imidazo[2,1-a]isoindol-4-ium;1-[1,3-di(propan-2-yl)dibenzothiophen-4-yl]-5H-imidazo[2,1-a]isoindol-4-ium;1-[2,4-di(propan-2-yl)dibenzothiophen-1-yl]-5H-imidazo[2,1-a]isoindol-4-ium;1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-5H-imidazo[2,1-a]isoindol-4-ium;methane
CID 160789650
1-[1,3-di(propan-2-yl)dibenzothiophen-4-yl]-2-phenylimidazole;iridium
CID 58400950

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dicyclohexyldibenzothiophen-4-yl)-11H-isoindolo[2,1-a]benzimidazol-10-ium;1-(1,3-dicyclohexyldibenzothiophen-2-yl)-2-phenylbenzimidazole;1-(2,4-dicyclohexyldibenzothiophen-1-yl)-2-phenylbenzimidazole;1-(2,4-dicyclohexyldibenzothiophen-3-yl)-2-phenylbenzimidazole;tris(iridium)?
The IUPAC name of 5-(1,3-dicyclohexyldibenzothiophen-4-yl)-11H-isoindolo[2,1-a]benzimidazol-10-ium;1-(1,3-dicyclohexyldibenzothiophen-2-yl)-2-phenylbenzimidazole;1-(2,4-dicyclohexyldibenzothiophen-1-yl)-2-phenylbenzimidazole;1-(2,4-dicyclohexyldibenzothiophen-3-yl)-2-phenylbenzimidazole;tris(iridium) (CID 158469358) is 5-(1,3-dicyclohexyldibenzothiophen-4-yl)-11H-isoindolo[2,1-a]benzimidazol-10-ium;1-(1,3-dicyclohexyldibenzothiophen-2-yl)-2-phenylbenzimidazole;1-(2,4-dicyclohexyldibenzothiophen-1-yl)-2-phenylbenzimidazole;1-(2,4-dicyclohexyldibenzothiophen-3-yl)-2-phenylbenzimidazole;tris(iridium).
What is the SMILES notation for 5-(1,3-dicyclohexyldibenzothiophen-4-yl)-11H-isoindolo[2,1-a]benzimidazol-10-ium;1-(1,3-dicyclohexyldibenzothiophen-2-yl)-2-phenylbenzimidazole;1-(2,4-dicyclohexyldibenzothiophen-1-yl)-2-phenylbenzimidazole;1-(2,4-dicyclohexyldibenzothiophen-3-yl)-2-phenylbenzimidazole;tris(iridium)?
The canonical SMILES for 5-(1,3-dicyclohexyldibenzothiophen-4-yl)-11H-isoindolo[2,1-a]benzimidazol-10-ium;1-(1,3-dicyclohexyldibenzothiophen-2-yl)-2-phenylbenzimidazole;1-(2,4-dicyclohexyldibenzothiophen-1-yl)-2-phenylbenzimidazole;1-(2,4-dicyclohexyldibenzothiophen-3-yl)-2-phenylbenzimidazole;tris(iridium) is [Ir].[Ir].[Ir].[c-]1ccccc1-c1nc2ccccc2n1-c1c(C2CCCCC2)cc(C2CCCCC2)c2sc3ccccc3c12.[c-]1ccccc1-c1nc2ccccc2n1-c1c(C2CCCCC2)cc2c(sc3ccccc32)c1C1CCCCC1.[c-]1ccccc1-c1nc2ccccc2n1-c1c(C2CCCCC2)cc2sc3ccccc3c2c1C1CCCCC1.c1ccc2c(c1)C[n+]1c-2n(-c2c(C3CCCCC3)cc(C3CCCCC3)c3c2sc2ccccc23)c2ccccc21.
What is the InChIKey of 5-(1,3-dicyclohexyldibenzothiophen-4-yl)-11H-isoindolo[2,1-a]benzimidazol-10-ium;1-(1,3-dicyclohexyldibenzothiophen-2-yl)-2-phenylbenzimidazole;1-(2,4-dicyclohexyldibenzothiophen-1-yl)-2-phenylbenzimidazole;1-(2,4-dicyclohexyldibenzothiophen-3-yl)-2-phenylbenzimidazole;tris(iridium)?
The InChIKey is ZZMWZLHKJZHSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37N2S.3C37H35N2S.3Ir/c1-3-13-25(14-4-1)30-23-31(26-15-5-2-6-16-26)36(37-35(30)29-19-9-12-22-34(29)41-37)40-33-21-11-10-20-32(33)39-24-27-17-7-8-18-28(27)38(39)40;1-4-14-25(15-5-1)29-24-30-28-20-10-13-23-33(28)40-36(30)34(26-16-6-2-7-17-26)35(29)39-32-22-12-11-21-31(32)38-37(39)27-18-8-3-9-19-27;1-4-14-25(15-5-1)29-24-30(26-16-6-2-7-17-26)36-34(28-20-10-13-23-33(28)40-36)35(29)39-32-22-12-11-21-31(32)38-37(39)27-18-8-3-9-19-27;1-4-14-25(15-5-1)29-24-33-35(28-20-10-13-23-32(28)40-33)34(26-16-6-2-7-17-26)36(29)39-31-22-12-11-21-30(31)38-37(39)27-18-8-3-9-19-27;;;/h7-12,17-23,25-26H,1-6,13-16,24H2;3*3,8-13,18,20-26H,1-2,4-7,14-17H2;;;/q+1;3*-1;;;.
What are the key properties of 5-(1,3-dicyclohexyldibenzothiophen-4-yl)-11H-isoindolo[2,1-a]benzimidazol-10-ium;1-(1,3-dicyclohexyldibenzothiophen-2-yl)-2-phenylbenzimidazole;1-(2,4-dicyclohexyldibenzothiophen-1-yl)-2-phenylbenzimidazole;1-(2,4-dicyclohexyldibenzothiophen-3-yl)-2-phenylbenzimidazole;tris(iridium)?
5-(1,3-dicyclohexyldibenzothiophen-4-yl)-11H-isoindolo[2,1-a]benzimidazol-10-ium;1-(1,3-dicyclohexyldibenzothiophen-2-yl)-2-phenylbenzimidazole;1-(2,4-dicyclohexyldibenzothiophen-1-yl)-2-phenylbenzimidazole;1-(2,4-dicyclohexyldibenzothiophen-3-yl)-2-phenylbenzimidazole;tris(iridium) has a molecular weight of 2749.75 g/mol, XLogP of 43.27, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dicyclohexyldibenzothiophen-4-yl)-11H-isoindolo[2,1-a]benzimidazol-10-ium;1-(1,3-dicyclohexyldibenzothiophen-2-yl)-2-phenylbenzimidazole;1-(2,4-dicyclohexyldibenzothiophen-1-yl)-2-phenylbenzimidazole;1-(2,4-dicyclohexyldibenzothiophen-3-yl)-2-phenylbenzimidazole;tris(iridium) is sourced from PubChem (CID 158469358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).