2-(3H-dibenzofuran-3-id-4-yl)-1-dibenzothiophen-2-ylbenzimidazole;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium

C49H41GeIrN3OS-2 — CID 156658817

IUPAC2-(3H-dibenzofuran-3-id-4-yl)-1-dibenzothiophen-2-ylbenzimidazole;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium
SMILES[2H]C([2H])(c1cc(-c2[c-]cccc2)ncc1[Ge](C)(C)C)C(C)C.[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1nc2ccccc2n1-c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C31H17N2OS.C18H24GeN.Ir/c1-5-14-27-20(8-1)22-10-7-11-23(30(22)34-27)31-32-25-12-3-4-13-26(25)33(31)19-16-17-29-24(18-19)21-9-2-6-15-28(21)35-29;1-14(2)11-16-12-18(15-9-7-6-8-10-15)20-13-17(16)19(3,4)5;/h1-10,12-18H;6-9,12-14H,11H2,1-5H3;/q2*-1;/i;11D2;
InChIKeyZOZLBFMMYAJHBT-YXZWVCJGSA-N
MW986.79 g/mol
LogP13.05
Rot. Bonds6

About 2-(3H-dibenzofuran-3-id-4-yl)-1-dibenzothiophen-2-ylbenzimidazole;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium

2-(3H-dibenzofuran-3-id-4-yl)-1-dibenzothiophen-2-ylbenzimidazole;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium (PubChem CID 156658817) has the molecular formula C49H41GeIrN3OS-2 and a molecular weight of 986.79 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-4-yl)-1-dibenzothiophen-2-ylbenzimidazole;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium.

Molecular Properties

Compound Name2-(3H-dibenzofuran-3-id-4-yl)-1-dibenzothiophen-2-ylbenzimidazole;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium
PubChem CID156658817
Molecular FormulaC49H41GeIrN3OS-2
Molecular Weight986.79 g/mol
Exact Mass988.19
IUPAC Name2-(3H-dibenzofuran-3-id-4-yl)-1-dibenzothiophen-2-ylbenzimidazole;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium
SMILES[2H]C([2H])(c1cc(-c2[c-]cccc2)ncc1[Ge](C)(C)C)C(C)C.[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1nc2ccccc2n1-c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C31H17N2OS.C18H24GeN.Ir/c1-5-14-27-20(8-1)22-10-7-11-23(30(22)34-27)31-32-25-12-3-4-13-26(25)33(31)19-16-17-29-24(18-19)21-9-2-6-15-28(21)35-29;1-14(2)11-16-12-18(15-9-7-6-8-10-15)20-13-17(16)19(3,4)5;/h1-10,12-18H;6-9,12-14H,11H2,1-5H3;/q2*-1;/i;11D2;
InChIKeyZOZLBFMMYAJHBT-YXZWVCJGSA-N
XLogP13.05
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500986.79
LogP ≤ 513.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

iridium;1-[4-methyl-2,6-di(propan-2-yl)phenyl]-2-[7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 156658298
[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylgermane;1-(2,5-diphenylphenyl)-7-fluoro-2-[8-[4-(trifluoromethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium
CID 156658655
1-(2,5-diphenylphenyl)-7-fluoro-2-[8-[4-(trifluoromethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 156660200
2-(6-Dibenzothiophen-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium
CID 164849420
2-(3H-dibenzofuran-3-id-4-yl)-6,6,7,7,8,8,9,9-octafluoro-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazole;iridium;2-phenylpyridine
CID 165383754
1-[2,6-di(propan-2-yl)phenyl]-2-[7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 167332505
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine;iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 167339143
[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylgermane;1-(2,5-diphenylphenyl)-7-fluoro-2-[8-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium
CID 167355906
[22-Dibenzothiophen-2-yl-7-(3,5-difluorophenyl)-1',2'-dimethylspiro[3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane
CID 167356195
1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-[2-(trifluoromethylsulfanyl)phenyl]benzimidazol-5-yl]propan-1-one;1-[2-(2-methoxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-[1-[(1R,3S)-3-[2-(5-methylfuran-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-[2-(trifluoromethylsulfanyl)phenyl]benzimidazol-5-yl]propan-1-one
CID 167578941
2-(3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 168145287
1-(1-Benzofuran-2-yl)-3-methyl-2-[6-methyl-3-pyridin-4-yl-2-(trifluoromethyl)-1-benzothiophen-5-yl]benzimidazol-3-ium
CID 169300961

Frequently Asked Questions

What is the IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-1-dibenzothiophen-2-ylbenzimidazole;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium?
The IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-1-dibenzothiophen-2-ylbenzimidazole;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium (CID 156658817) is 2-(3H-dibenzofuran-3-id-4-yl)-1-dibenzothiophen-2-ylbenzimidazole;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium.
What is the SMILES notation for 2-(3H-dibenzofuran-3-id-4-yl)-1-dibenzothiophen-2-ylbenzimidazole;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium?
The canonical SMILES for 2-(3H-dibenzofuran-3-id-4-yl)-1-dibenzothiophen-2-ylbenzimidazole;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium is [2H]C([2H])(c1cc(-c2[c-]cccc2)ncc1[Ge](C)(C)C)C(C)C.[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1nc2ccccc2n1-c1ccc2sc3ccccc3c2c1.
What is the InChIKey of 2-(3H-dibenzofuran-3-id-4-yl)-1-dibenzothiophen-2-ylbenzimidazole;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium?
The InChIKey is ZOZLBFMMYAJHBT-YXZWVCJGSA-N. The full InChI is InChI=1S/C31H17N2OS.C18H24GeN.Ir/c1-5-14-27-20(8-1)22-10-7-11-23(30(22)34-27)31-32-25-12-3-4-13-26(25)33(31)19-16-17-29-24(18-19)21-9-2-6-15-28(21)35-29;1-14(2)11-16-12-18(15-9-7-6-8-10-15)20-13-17(16)19(3,4)5;/h1-10,12-18H;6-9,12-14H,11H2,1-5H3;/q2*-1;/i;11D2;.
What are the key properties of 2-(3H-dibenzofuran-3-id-4-yl)-1-dibenzothiophen-2-ylbenzimidazole;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium?
2-(3H-dibenzofuran-3-id-4-yl)-1-dibenzothiophen-2-ylbenzimidazole;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium has a molecular weight of 986.79 g/mol, XLogP of 13.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-dibenzofuran-3-id-4-yl)-1-dibenzothiophen-2-ylbenzimidazole;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium is sourced from PubChem (CID 156658817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).