1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium

C46H45GeIrN3O-2 — CID 156657870

IUPAC1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium
SMILESCC(C)(C)c1ccc(-n2c(-c3[c-]ccc4c3oc3ccccc34)nc3ccccc32)cc1.[2H]C(C)(C)c1cc(-c2[c-]cccc2)ncc1[Ge](C)(C)C.[Ir]
InChIInChI=1S/C29H23N2O.C17H22GeN.Ir/c1-29(2,3)19-15-17-20(18-16-19)31-25-13-6-5-12-24(25)30-28(31)23-11-8-10-22-21-9-4-7-14-26(21)32-27(22)23;1-13(2)15-11-17(14-9-7-6-8-10-14)19-12-16(15)18(3,4)5;/h4-10,12-18H,1-3H3;6-9,11-13H,1-5H3;/q2*-1;/i;13D;
InChIKeyJFNCKCRJAKPICO-LTBAMTPYSA-N
MW921.72 g/mol
LogP11.90
Rot. Bonds5

About 1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium

1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium (PubChem CID 156657870) has the molecular formula C46H45GeIrN3O-2 and a molecular weight of 921.72 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium
PubChem CID156657870
Molecular FormulaC46H45GeIrN3O-2
Molecular Weight921.72 g/mol
Exact Mass923.25
IUPAC Name1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium
SMILESCC(C)(C)c1ccc(-n2c(-c3[c-]ccc4c3oc3ccccc34)nc3ccccc32)cc1.[2H]C(C)(C)c1cc(-c2[c-]cccc2)ncc1[Ge](C)(C)C.[Ir]
InChIInChI=1S/C29H23N2O.C17H22GeN.Ir/c1-29(2,3)19-15-17-20(18-16-19)31-25-13-6-5-12-24(25)30-28(31)23-11-8-10-22-21-9-4-7-14-26(21)32-27(22)23;1-13(2)15-11-17(14-9-7-6-8-10-14)19-12-16(15)18(3,4)5;/h4-10,12-18H,1-3H3;6-9,11-13H,1-5H3;/q2*-1;/i;13D;
InChIKeyJFNCKCRJAKPICO-LTBAMTPYSA-N
XLogP11.90
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.72
LogP ≤ 511.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylgermane;2-(3H-dibenzofuran-3-id-4-yl)-1-ethylbenzimidazole;iridium
CID 156660370
[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylgermane;2-(3H-dibenzofuran-3-id-4-yl)-1-(3,4,5-trideuterio-2,6-diphenylphenyl)benzimidazole;iridium
CID 156659447
1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)silane
CID 156657174
1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 156657115
[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylgermane;2-(3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridine;iridium
CID 164826734
[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(7-pyridin-4-yl-3H-dibenzofuran-3-id-4-yl)benzimidazole
CID 156658551
5-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium
CID 164824626
[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylgermane;2-(3H-dibenzofuran-3-id-4-yl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]pyridine;iridium
CID 164826180
[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylgermane;2-(3H-dibenzofuran-3-id-4-yl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]quinoline;iridium
CID 164826721
2-(3H-dibenzofuran-3-id-4-yl)-1-naphthalen-2-ylbenzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 156658533
iridium;1-(4-phenylphenyl)-2-[8-(4-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane
CID 156660197
2-(3H-dibenzofuran-3-id-4-yl)-1-dibenzothiophen-2-ylbenzimidazole;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium
CID 156660414

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium?
The IUPAC name of 1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium (CID 156657870) is 1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium?
The canonical SMILES for 1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium is CC(C)(C)c1ccc(-n2c(-c3[c-]ccc4c3oc3ccccc34)nc3ccccc32)cc1.[2H]C(C)(C)c1cc(-c2[c-]cccc2)ncc1[Ge](C)(C)C.[Ir].
What is the InChIKey of 1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium?
The InChIKey is JFNCKCRJAKPICO-LTBAMTPYSA-N. The full InChI is InChI=1S/C29H23N2O.C17H22GeN.Ir/c1-29(2,3)19-15-17-20(18-16-19)31-25-13-6-5-12-24(25)30-28(31)23-11-8-10-22-21-9-4-7-14-26(21)32-27(22)23;1-13(2)15-11-17(14-9-7-6-8-10-14)19-12-16(15)18(3,4)5;/h4-10,12-18H,1-3H3;6-9,11-13H,1-5H3;/q2*-1;/i;13D;.
What are the key properties of 1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium?
1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium has a molecular weight of 921.72 g/mol, XLogP of 11.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium is sourced from PubChem (CID 156657870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).