1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-6-phenyl-2-phenylbenzimidazole;5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium

C53H51IrN3-2 — CID 166564078

IUPAC1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-6-phenyl-2-phenylbenzimidazole;5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium
SMILES[2H]C(C)(C)c1cccc(C([2H])(C)C)c1-n1c(-c2[c-]cccc2)nc2ccc(-c3ccccc3)cc21.[2H]C([2H])(c1ccc(-c2ccc(-c3[c-]cccc3)nc2)cc1)C(C)(C)C.[Ir]
InChIInChI=1S/C31H29N2.C22H22N.Ir/c1-21(2)26-16-11-17-27(22(3)4)30(26)33-29-20-25(23-12-7-5-8-13-23)18-19-28(29)32-31(33)24-14-9-6-10-15-24;1-22(2,3)15-17-9-11-18(12-10-17)20-13-14-21(23-16-20)19-7-5-4-6-8-19;/h5-14,16-22H,1-4H3;4-7,9-14,16H,15H2,1-3H3;/q2*-1;/i21D,22D;15D2;
InChIKeyPVKONKWEEGTNKH-AMNWPWBMSA-N
MW926.25 g/mol
LogP14.21
Rot. Bonds8

About 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-6-phenyl-2-phenylbenzimidazole;5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium

1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-6-phenyl-2-phenylbenzimidazole;5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium (PubChem CID 166564078) has the molecular formula C53H51IrN3-2 and a molecular weight of 926.25 g/mol. Its IUPAC name is 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-6-phenyl-2-phenylbenzimidazole;5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium.

Molecular Properties

Compound Name1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-6-phenyl-2-phenylbenzimidazole;5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium
PubChem CID166564078
Molecular FormulaC53H51IrN3-2
Molecular Weight926.25 g/mol
Exact Mass926.40
IUPAC Name1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-6-phenyl-2-phenylbenzimidazole;5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium
SMILES[2H]C(C)(C)c1cccc(C([2H])(C)C)c1-n1c(-c2[c-]cccc2)nc2ccc(-c3ccccc3)cc21.[2H]C([2H])(c1ccc(-c2ccc(-c3[c-]cccc3)nc2)cc1)C(C)(C)C.[Ir]
InChIInChI=1S/C31H29N2.C22H22N.Ir/c1-21(2)26-16-11-17-27(22(3)4)30(26)33-29-20-25(23-12-7-5-8-13-23)18-19-28(29)32-31(33)24-14-9-6-10-15-24;1-22(2,3)15-17-9-11-18(12-10-17)20-13-14-21(23-16-20)19-7-5-4-6-8-19;/h5-14,16-22H,1-4H3;4-7,9-14,16H,15H2,1-3H3;/q2*-1;/i21D,22D;15D2;
InChIKeyPVKONKWEEGTNKH-AMNWPWBMSA-N
XLogP14.21
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.25
LogP ≤ 514.21
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

1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;4-(4-tert-butylphenyl)-2-phenylpyridine;iridium
CID 166563934
1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;4-[4-(1-deuteriocyclopentyl)phenyl]-2-phenylpyridine;iridium
CID 166563942
1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(12,12-dimethyl-9H-fluoreno[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium
CID 166043997
5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(3-phenyl-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)benzimidazole
CID 171051555
iridium;5-phenyl-2-phenyl-1-(2-propan-2-ylphenyl)benzimidazole;2-phenylpyridine
CID 153426870
1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-6-phenyl-2-[4-(trideuteriomethyl)phenyl]benzimidazole
CID 166564122
1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[7-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 168843043
1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-4-[4-(1,1-dideuterio-2-methylpropyl)phenyl]pyridine;iridium
CID 166564107
tetrakis(iridium);bis(2-(3-phenylbenzene-6-id-1-yl)pyridine);2-phenyl-1-(2-phenylphenyl)benzimidazole;5-phenyl-2-phenylpyridine;tris(2-phenyl-1-(2-propan-2-ylphenyl)benzimidazole);2-phenylpyridine
CID 162040974
4,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;iridium
CID 140599983
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;iridium
CID 170546330
[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 162445523

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-6-phenyl-2-phenylbenzimidazole;5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium?
The IUPAC name of 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-6-phenyl-2-phenylbenzimidazole;5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium (CID 166564078) is 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-6-phenyl-2-phenylbenzimidazole;5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium.
What is the SMILES notation for 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-6-phenyl-2-phenylbenzimidazole;5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium?
The canonical SMILES for 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-6-phenyl-2-phenylbenzimidazole;5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium is [2H]C(C)(C)c1cccc(C([2H])(C)C)c1-n1c(-c2[c-]cccc2)nc2ccc(-c3ccccc3)cc21.[2H]C([2H])(c1ccc(-c2ccc(-c3[c-]cccc3)nc2)cc1)C(C)(C)C.[Ir].
What is the InChIKey of 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-6-phenyl-2-phenylbenzimidazole;5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium?
The InChIKey is PVKONKWEEGTNKH-AMNWPWBMSA-N. The full InChI is InChI=1S/C31H29N2.C22H22N.Ir/c1-21(2)26-16-11-17-27(22(3)4)30(26)33-29-20-25(23-12-7-5-8-13-23)18-19-28(29)32-31(33)24-14-9-6-10-15-24;1-22(2,3)15-17-9-11-18(12-10-17)20-13-14-21(23-16-20)19-7-5-4-6-8-19;/h5-14,16-22H,1-4H3;4-7,9-14,16H,15H2,1-3H3;/q2*-1;/i21D,22D;15D2;.
What are the key properties of 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-6-phenyl-2-phenylbenzimidazole;5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium?
1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-6-phenyl-2-phenylbenzimidazole;5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium has a molecular weight of 926.25 g/mol, XLogP of 14.21, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-6-phenyl-2-phenylbenzimidazole;5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium is sourced from PubChem (CID 166564078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).