1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-2-[7-(4-phenylphenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane

C61H59GeIrN3S-2 — CID 156658506

IUPAC1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-2-[7-(4-phenylphenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
SMILESCC(C)c1cc(C(C)(C)C)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2sc2cc(-c4ccc(-c5ccccc5)cc4)ccc23)nc2ccccc21.C[Ge](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C47H43N2S.C14H16GeN.Ir/c1-29(2)39-27-35(47(5,6)7)28-40(30(3)4)44(39)49-42-19-12-11-18-41(42)48-46(49)38-17-13-16-37-36-25-24-34(26-43(36)50-45(37)38)33-22-20-32(21-23-33)31-14-9-8-10-15-31;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h8-16,18-30H,1-7H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyXBARFVZSESECIM-UHFFFAOYSA-N
MW1131.06 g/mol
LogP16.83
Rot. Bonds8

About 1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-2-[7-(4-phenylphenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane

1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-2-[7-(4-phenylphenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane (PubChem CID 156658506) has the molecular formula C61H59GeIrN3S-2 and a molecular weight of 1131.06 g/mol. Its IUPAC name is 1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-2-[7-(4-phenylphenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane.

Molecular Properties

Compound Name1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-2-[7-(4-phenylphenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
PubChem CID156658506
Molecular FormulaC61H59GeIrN3S-2
Molecular Weight1131.06 g/mol
Exact Mass1132.33
IUPAC Name1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-2-[7-(4-phenylphenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
SMILESCC(C)c1cc(C(C)(C)C)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2sc2cc(-c4ccc(-c5ccccc5)cc4)ccc23)nc2ccccc21.C[Ge](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C47H43N2S.C14H16GeN.Ir/c1-29(2)39-27-35(47(5,6)7)28-40(30(3)4)44(39)49-42-19-12-11-18-41(42)48-46(49)38-17-13-16-37-36-25-24-34(26-43(36)50-45(37)38)33-22-20-32(21-23-33)31-14-9-8-10-15-31;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h8-16,18-30H,1-7H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyXBARFVZSESECIM-UHFFFAOYSA-N
XLogP16.83
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001131.06
LogP ≤ 516.83
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

iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane
CID 162776935
2-[dideuterio(phenyl)methyl]-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 156670824
1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-2-[7-(4-phenylphenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;iridium
CID 167355538
1-[2,6-di(propan-2-yl)phenyl]-2-[7-[4-(trideuteriomethyl)phenyl]-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156659255
1-(2,6-dimethyl-4-phenylphenyl)-2-[3-[4-(trideuteriomethyl)phenyl]-9H-naphtho[1,2-b][1]benzothiol-9-id-10-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 156659921
iridium;1-propan-2-yl-2-[8-[4-(trideuteriomethyl)phenyl]-3H-dibenzothiophen-3-id-4-yl]benzimidazole;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 156658904
iridium;2-methyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane
CID 156671776
[6-(3-tert-butylbenzene-6-id-1-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylgermane;2-(3H-dibenzothiophen-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium
CID 156660175
[6-(2-tert-butyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-4-methyl-3-pyridinyl]-trimethylgermane;1-[2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)benzimidazole;iridium
CID 170531868
4-(2-deuteriopropan-2-yl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 166575536
1-[4-(4-tert-butylphenyl)-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylgermane;iridium
CID 170537733
1-(4-tert-butyl-2-phenylphenyl)-2-[7-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 167332360

Frequently Asked Questions

What is the IUPAC name of 1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-2-[7-(4-phenylphenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane?
The IUPAC name of 1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-2-[7-(4-phenylphenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane (CID 156658506) is 1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-2-[7-(4-phenylphenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane.
What is the SMILES notation for 1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-2-[7-(4-phenylphenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane?
The canonical SMILES for 1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-2-[7-(4-phenylphenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane is CC(C)c1cc(C(C)(C)C)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2sc2cc(-c4ccc(-c5ccccc5)cc4)ccc23)nc2ccccc21.C[Ge](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir].
What is the InChIKey of 1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-2-[7-(4-phenylphenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane?
The InChIKey is XBARFVZSESECIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H43N2S.C14H16GeN.Ir/c1-29(2)39-27-35(47(5,6)7)28-40(30(3)4)44(39)49-42-19-12-11-18-41(42)48-46(49)38-17-13-16-37-36-25-24-34(26-43(36)50-45(37)38)33-22-20-32(21-23-33)31-14-9-8-10-15-31;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h8-16,18-30H,1-7H3;4-7,9-11H,1-3H3;/q2*-1;.
What are the key properties of 1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-2-[7-(4-phenylphenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane?
1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-2-[7-(4-phenylphenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane has a molecular weight of 1131.06 g/mol, XLogP of 16.83, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-2-[7-(4-phenylphenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane is sourced from PubChem (CID 156658506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).