tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);bis(iridium);bis(2-(3-methyl-2H-imidazol-2-id-1-yl)-9-phenyl-3H-carbazol-3-ide)

C128H126Ir2N14-8 — CID 159178169

IUPACtetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);bis(iridium);bis(2-(3-methyl-2H-imidazol-2-id-1-yl)-9-phenyl-3H-carbazol-3-ide)
SMILESCC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CN1C=CN(c2[c-]cc3c4ccccc4n(-c4ccccc4)c3c2)[CH-]1.CN1C=CN(c2[c-]cc3c4ccccc4n(-c4ccccc4)c3c2)[CH-]1.[Ir].[Ir]
InChIInChI=1S/2C22H17N3.4C21H23N2.2Ir/c2*1-23-13-14-24(16-23)18-11-12-20-19-9-5-6-10-21(19)25(22(20)15-18)17-7-3-2-4-8-17;4*1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;;/h2*2-10,12-16H,1H3;4*5-9,11-16H,1-4H3;;/q2*-2;4*-1;;
InChIKeyDUIAKOOSBOTKBJ-UHFFFAOYSA-N
MW2244.95 g/mol
LogP32.19
Rot. Bonds20

About tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);bis(iridium);bis(2-(3-methyl-2H-imidazol-2-id-1-yl)-9-phenyl-3H-carbazol-3-ide)

tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);bis(iridium);bis(2-(3-methyl-2H-imidazol-2-id-1-yl)-9-phenyl-3H-carbazol-3-ide) (PubChem CID 159178169) has the molecular formula C128H126Ir2N14-8 and a molecular weight of 2244.95 g/mol. Its IUPAC name is tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);bis(iridium);bis(2-(3-methyl-2H-imidazol-2-id-1-yl)-9-phenyl-3H-carbazol-3-ide).

Molecular Properties

Compound Nametetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);bis(iridium);bis(2-(3-methyl-2H-imidazol-2-id-1-yl)-9-phenyl-3H-carbazol-3-ide)
PubChem CID159178169
Molecular FormulaC128H126Ir2N14-8
Molecular Weight2244.95 g/mol
Exact Mass2244.96
IUPAC Nametetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);bis(iridium);bis(2-(3-methyl-2H-imidazol-2-id-1-yl)-9-phenyl-3H-carbazol-3-ide)
SMILESCC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CN1C=CN(c2[c-]cc3c4ccccc4n(-c4ccccc4)c3c2)[CH-]1.CN1C=CN(c2[c-]cc3c4ccccc4n(-c4ccccc4)c3c2)[CH-]1.[Ir].[Ir]
InChIInChI=1S/2C22H17N3.4C21H23N2.2Ir/c2*1-23-13-14-24(16-23)18-11-12-20-19-9-5-6-10-21(19)25(22(20)15-18)17-7-3-2-4-8-17;4*1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;;/h2*2-10,12-16H,1H3;4*5-9,11-16H,1-4H3;;/q2*-2;4*-1;;
InChIKeyDUIAKOOSBOTKBJ-UHFFFAOYSA-N
XLogP32.19
TPSA94.10 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002244.95
LogP ≤ 532.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);bis(iridium);bis(2-(3-methyl-2H-imidazol-2-id-1-yl)-9-phenyl-3H-carbazol-3-ide) with MolForge

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Related Compounds

1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium(3+);3-(3-methyl-2H-imidazol-2-id-1-yl)-9-phenyl-2H-carbazol-2-ide
CID 140810179
CID 140637879
CID 140637879
2-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-5-phenyl-10-(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)-1H-benzo[b][1,4]benzazaborinin-1-ide;2-(3-methyl-2H-imidazol-2-id-1-yl)-10-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]-5-phenyl-1H-benzo[b][1,4]benzazaborinin-1-ide;5-phenyl-2-phenyl-10-(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)-1H-benzo[b][1,4]benzazaborinin-1-ide;platinum;platinum(2+);platinum(4+)
CID 158643379
tris(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);tris(iridium);9-phenylpyrido[2,3-b]indole;9-(3-propan-2-ylbenzene-6-id-1-yl)pyrido[2,3-b]indole;6-propan-2-yl-9-(3-propan-2-ylbenzene-6-id-1-yl)pyrido[2,3-b]indole
CID 160572398
iridium;1-phenyl-2-phenylbenzimidazole;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole
CID 58175662
CID 140637862
CID 140637862
bis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);iridium(3+);2-phenylpyridine
CID 170539461
iridium;9-phenyl-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide
CID 59171953
1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium(3+);9-methyl-7-phenyl-8H-purin-8-ide
CID 58556384
iridium(3+);10-(3-methyl-2H-imidazol-2-id-1-yl)-7-phenyl-9H-[1]benzofuro[2,3-b]carbazol-9-ide;2-phenylpyridine
CID 164796292
1-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;bis(iridium(3+));1-methyl-3-(1,2,3,5-tetrahydroinden-5-id-4-yl)-2H-imidazol-2-ide;bis(2-phenyl-1-[2,4,6-tri(propan-2-yl)phenyl]imidazole)
CID 162023142
tris(1-[2-(2,6-dimethylphenyl)-6-propan-2-ylphenyl]-2-phenylimidazole);iridium(3+)
CID 86292659

Frequently Asked Questions

What is the IUPAC name of tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);bis(iridium);bis(2-(3-methyl-2H-imidazol-2-id-1-yl)-9-phenyl-3H-carbazol-3-ide)?
The IUPAC name of tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);bis(iridium);bis(2-(3-methyl-2H-imidazol-2-id-1-yl)-9-phenyl-3H-carbazol-3-ide) (CID 159178169) is tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);bis(iridium);bis(2-(3-methyl-2H-imidazol-2-id-1-yl)-9-phenyl-3H-carbazol-3-ide).
What is the SMILES notation for tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);bis(iridium);bis(2-(3-methyl-2H-imidazol-2-id-1-yl)-9-phenyl-3H-carbazol-3-ide)?
The canonical SMILES for tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);bis(iridium);bis(2-(3-methyl-2H-imidazol-2-id-1-yl)-9-phenyl-3H-carbazol-3-ide) is CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CN1C=CN(c2[c-]cc3c4ccccc4n(-c4ccccc4)c3c2)[CH-]1.CN1C=CN(c2[c-]cc3c4ccccc4n(-c4ccccc4)c3c2)[CH-]1.[Ir].[Ir].
What is the InChIKey of tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);bis(iridium);bis(2-(3-methyl-2H-imidazol-2-id-1-yl)-9-phenyl-3H-carbazol-3-ide)?
The InChIKey is DUIAKOOSBOTKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H17N3.4C21H23N2.2Ir/c2*1-23-13-14-24(16-23)18-11-12-20-19-9-5-6-10-21(19)25(22(20)15-18)17-7-3-2-4-8-17;4*1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;;/h2*2-10,12-16H,1H3;4*5-9,11-16H,1-4H3;;/q2*-2;4*-1;;.
What are the key properties of tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);bis(iridium);bis(2-(3-methyl-2H-imidazol-2-id-1-yl)-9-phenyl-3H-carbazol-3-ide)?
tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);bis(iridium);bis(2-(3-methyl-2H-imidazol-2-id-1-yl)-9-phenyl-3H-carbazol-3-ide) has a molecular weight of 2244.95 g/mol, XLogP of 32.19, 20 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);bis(iridium);bis(2-(3-methyl-2H-imidazol-2-id-1-yl)-9-phenyl-3H-carbazol-3-ide) is sourced from PubChem (CID 159178169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).