1-(4-tert-butyl-2-phenylphenyl)-2-(7-methyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium

C54H53IrN3OSi-2 — CID 176593390

IUPAC1-(4-tert-butyl-2-phenylphenyl)-2-(7-methyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
SMILESCc1ccc2c(c1)oc1c(-c3nc4ccccc4n3-c3ccc(C(C)(C)C)cc3-c3ccccc3)[c-]ccc12.[2H]C([2H])(c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C)C(C)C.[Ir]
InChIInChI=1S/C36H29N2O.C18H24NSi.Ir/c1-23-17-19-26-27-13-10-14-28(34(27)39-33(26)21-23)35-37-30-15-8-9-16-32(30)38(35)31-20-18-25(36(2,3)4)22-29(31)24-11-6-5-7-12-24;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h5-13,15-22H,1-4H3;6-9,12-14H,11H2,1-5H3;/q2*-1;/i;11D2;
InChIKeyZYTHQDYXYQAACL-YXZWVCJGSA-N
MW982.35 g/mol
LogP13.95
Rot. Bonds7

About 1-(4-tert-butyl-2-phenylphenyl)-2-(7-methyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium

1-(4-tert-butyl-2-phenylphenyl)-2-(7-methyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium (PubChem CID 176593390) has the molecular formula C54H53IrN3OSi-2 and a molecular weight of 982.35 g/mol. Its IUPAC name is 1-(4-tert-butyl-2-phenylphenyl)-2-(7-methyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium.

Molecular Properties

Compound Name1-(4-tert-butyl-2-phenylphenyl)-2-(7-methyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
PubChem CID176593390
Molecular FormulaC54H53IrN3OSi-2
Molecular Weight982.35 g/mol
Exact Mass982.37
IUPAC Name1-(4-tert-butyl-2-phenylphenyl)-2-(7-methyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
SMILESCc1ccc2c(c1)oc1c(-c3nc4ccccc4n3-c3ccc(C(C)(C)C)cc3-c3ccccc3)[c-]ccc12.[2H]C([2H])(c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C)C(C)C.[Ir]
InChIInChI=1S/C36H29N2O.C18H24NSi.Ir/c1-23-17-19-26-27-13-10-14-28(34(27)39-33(26)21-23)35-37-30-15-8-9-16-32(30)38(35)31-20-18-25(36(2,3)4)22-29(31)24-11-6-5-7-12-24;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h5-13,15-22H,1-4H3;6-9,12-14H,11H2,1-5H3;/q2*-1;/i;11D2;
InChIKeyZYTHQDYXYQAACL-YXZWVCJGSA-N
XLogP13.95
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500982.35
LogP ≤ 513.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-tert-butyl-6-phenylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;1-(4-tert-butyl-2-phenylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-1-(2,4-diphenylphenyl)benzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-1-(2,6-diphenylphenyl)benzimidazole;tetrakis([4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane);tetrakis(iridium)
CID 158982869
2-(7-tert-butyl-3H-dibenzofuran-3-id-4-yl)-1-(4-tert-butyl-2-phenylphenyl)benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]silane
CID 156657113
8-[1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[4-(1,1-dideuterio-2-methylpropyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium
CID 156672253
2-(3H-dibenzofuran-3-id-4-yl)-1-(2,6-dimethyl-4-phenylphenyl)benzimidazole;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 156657132
[6-(3-tert-butylbenzene-6-id-1-yl)-4-(1,1-dideuterio-2-methylpropyl)-3-pyridinyl]-trimethylsilane;8-(1-dibenzofuran-4-ylbenzimidazol-2-yl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
CID 156670577
[6-(3-tert-butylbenzene-6-id-1-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylsilane;iridium;2-(7-methyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 156658523
[6-(3-tert-butylbenzene-6-id-1-yl)-4-(1,1-dideuterio-2-methylpropyl)-3-pyridinyl]-trimethylsilane;2-(3H-dibenzofuran-3-id-4-yl)-1-propan-2-ylbenzimidazole;iridium
CID 156659729
2-(3H-dibenzofuran-3-id-4-yl)-1-(2,6-diphenylphenyl)benzimidazole;[4-(1,1-dideuterio-2-methylpropyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium
CID 156659415
1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)silane
CID 156657174
8-[1-(4-tert-butyl-2,6-diphenylphenyl)benzimidazol-2-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 156667971
2-(3H-dibenzofuran-3-id-4-yl)-1-(2,5-diphenylphenyl)benzimidazole;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium
CID 156658017
[6-(4-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;1-(4-tert-butyl-2,6-diphenylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium
CID 156657753

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-2-phenylphenyl)-2-(7-methyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?
The IUPAC name of 1-(4-tert-butyl-2-phenylphenyl)-2-(7-methyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium (CID 176593390) is 1-(4-tert-butyl-2-phenylphenyl)-2-(7-methyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium.
What is the SMILES notation for 1-(4-tert-butyl-2-phenylphenyl)-2-(7-methyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?
The canonical SMILES for 1-(4-tert-butyl-2-phenylphenyl)-2-(7-methyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium is Cc1ccc2c(c1)oc1c(-c3nc4ccccc4n3-c3ccc(C(C)(C)C)cc3-c3ccccc3)[c-]ccc12.[2H]C([2H])(c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C)C(C)C.[Ir].
What is the InChIKey of 1-(4-tert-butyl-2-phenylphenyl)-2-(7-methyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?
The InChIKey is ZYTHQDYXYQAACL-YXZWVCJGSA-N. The full InChI is InChI=1S/C36H29N2O.C18H24NSi.Ir/c1-23-17-19-26-27-13-10-14-28(34(27)39-33(26)21-23)35-37-30-15-8-9-16-32(30)38(35)31-20-18-25(36(2,3)4)22-29(31)24-11-6-5-7-12-24;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h5-13,15-22H,1-4H3;6-9,12-14H,11H2,1-5H3;/q2*-1;/i;11D2;.
What are the key properties of 1-(4-tert-butyl-2-phenylphenyl)-2-(7-methyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?
1-(4-tert-butyl-2-phenylphenyl)-2-(7-methyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium has a molecular weight of 982.35 g/mol, XLogP of 13.95, 7 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-phenylphenyl)-2-(7-methyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium is sourced from PubChem (CID 176593390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).