1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-3H-dibenzothiophen-3-id-4-yl)benzimidazole;iridium

C31H26FIrN2S- — CID 170931356

IUPAC1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-3H-dibenzothiophen-3-id-4-yl)benzimidazole;iridium
SMILESCC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2sc2cc(F)ccc23)nc2ccccc21.[Ir]
InChIInChI=1S/C31H26FN2S.Ir/c1-18(2)21-9-7-10-22(19(3)4)29(21)34-27-14-6-5-13-26(27)33-31(34)25-12-8-11-24-23-16-15-20(32)17-28(23)35-30(24)25;/h5-11,13-19H,1-4H3;/q-1;
InChIKeyLTJCAWZIGRVYIM-UHFFFAOYSA-N
MW669.85 g/mol
LogP9.24
Rot. Bonds4

About 1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-3H-dibenzothiophen-3-id-4-yl)benzimidazole;iridium

1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-3H-dibenzothiophen-3-id-4-yl)benzimidazole;iridium (PubChem CID 170931356) has the molecular formula C31H26FIrN2S- and a molecular weight of 669.85 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-3H-dibenzothiophen-3-id-4-yl)benzimidazole;iridium.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-3H-dibenzothiophen-3-id-4-yl)benzimidazole;iridium
PubChem CID170931356
Molecular FormulaC31H26FIrN2S-
Molecular Weight669.85 g/mol
Exact Mass670.14
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-3H-dibenzothiophen-3-id-4-yl)benzimidazole;iridium
SMILESCC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2sc2cc(F)ccc23)nc2ccccc21.[Ir]
InChIInChI=1S/C31H26FN2S.Ir/c1-18(2)21-9-7-10-22(19(3)4)29(21)34-27-14-6-5-13-26(27)33-31(34)25-12-8-11-24-23-16-15-20(32)17-28(23)35-30(24)25;/h5-11,13-19H,1-4H3;/q-1;
InChIKeyLTJCAWZIGRVYIM-UHFFFAOYSA-N
XLogP9.24
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.85
LogP ≤ 59.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3H-dibenzothiophen-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine
CID 176784462
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-di(propan-2-yl)phenyl]-5-fluoro-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium
CID 170931396
2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium
CID 170931355
[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;2-(3H-dibenzothiophen-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium
CID 156658037
1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-9-phenyldibenzothiophen-4-yl)benzimidazole
CID 170931421
CID 156657486
CID 156657486
1-[2,6-di(propan-2-yl)phenyl]-2-(4-fluoro-2-methylphenyl)benzimidazole
CID 170293664
[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
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
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
3-[2,6-di(propan-2-yl)phenyl]-2-(8-methyl-3H-dibenzothiophen-3-id-4-yl)imidazo[4,5-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156659677

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-3H-dibenzothiophen-3-id-4-yl)benzimidazole;iridium?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-3H-dibenzothiophen-3-id-4-yl)benzimidazole;iridium (CID 170931356) is 1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-3H-dibenzothiophen-3-id-4-yl)benzimidazole;iridium.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-3H-dibenzothiophen-3-id-4-yl)benzimidazole;iridium?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-3H-dibenzothiophen-3-id-4-yl)benzimidazole;iridium is CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2sc2cc(F)ccc23)nc2ccccc21.[Ir].
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-3H-dibenzothiophen-3-id-4-yl)benzimidazole;iridium?
The InChIKey is LTJCAWZIGRVYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN2S.Ir/c1-18(2)21-9-7-10-22(19(3)4)29(21)34-27-14-6-5-13-26(27)33-31(34)25-12-8-11-24-23-16-15-20(32)17-28(23)35-30(24)25;/h5-11,13-19H,1-4H3;/q-1;.
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-3H-dibenzothiophen-3-id-4-yl)benzimidazole;iridium?
1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-3H-dibenzothiophen-3-id-4-yl)benzimidazole;iridium has a molecular weight of 669.85 g/mol, XLogP of 9.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-3H-dibenzothiophen-3-id-4-yl)benzimidazole;iridium is sourced from PubChem (CID 170931356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).