4-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenyl-5-(trideuteriomethyl)pyridine;2-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3H-benzimidazolo[1,2-c]quinazolin-3-ide;iridium

C42H43IrN5-2 — CID 164709240

IUPAC4-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenyl-5-(trideuteriomethyl)pyridine;2-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3H-benzimidazolo[1,2-c]quinazolin-3-ide;iridium
SMILES[2H]C([2H])([2H])c1cnc(-c2[c-]cc3ncn4c5ccccc5nc4c3c2)cc1C([2H])([2H])C(C)(C)C.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C([2H])([2H])C(C)(C)C.[Ir]
InChIInChI=1S/C25H23N4.C17H20N.Ir/c1-16-14-26-22(12-18(16)13-25(2,3)4)17-9-10-20-19(11-17)24-28-21-7-5-6-8-23(21)29(24)15-27-20;1-13-12-18-16(14-8-6-5-7-9-14)10-15(13)11-17(2,3)4;/h5-8,10-12,14-15H,13H2,1-4H3;5-8,10,12H,11H2,1-4H3;/q2*-1;/i1D3,13D2;1D3,11D2;
InChIKeyLHXJOHCTXCMCGY-JFDUIAROSA-N
MW820.12 g/mol
LogP10.24
Rot. Bonds6

About 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenyl-5-(trideuteriomethyl)pyridine;2-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3H-benzimidazolo[1,2-c]quinazolin-3-ide;iridium

4-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenyl-5-(trideuteriomethyl)pyridine;2-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3H-benzimidazolo[1,2-c]quinazolin-3-ide;iridium (PubChem CID 164709240) has the molecular formula C42H43IrN5-2 and a molecular weight of 820.12 g/mol. Its IUPAC name is 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenyl-5-(trideuteriomethyl)pyridine;2-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3H-benzimidazolo[1,2-c]quinazolin-3-ide;iridium.

Molecular Properties

Compound Name4-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenyl-5-(trideuteriomethyl)pyridine;2-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3H-benzimidazolo[1,2-c]quinazolin-3-ide;iridium
PubChem CID164709240
Molecular FormulaC42H43IrN5-2
Molecular Weight820.12 g/mol
Exact Mass820.38
IUPAC Name4-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenyl-5-(trideuteriomethyl)pyridine;2-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3H-benzimidazolo[1,2-c]quinazolin-3-ide;iridium
SMILES[2H]C([2H])([2H])c1cnc(-c2[c-]cc3ncn4c5ccccc5nc4c3c2)cc1C([2H])([2H])C(C)(C)C.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C([2H])([2H])C(C)(C)C.[Ir]
InChIInChI=1S/C25H23N4.C17H20N.Ir/c1-16-14-26-22(12-18(16)13-25(2,3)4)17-9-10-20-19(11-17)24-28-21-7-5-6-8-23(21)29(24)15-27-20;1-13-12-18-16(14-8-6-5-7-9-14)10-15(13)11-17(2,3)4;/h5-8,10-12,14-15H,13H2,1-4H3;5-8,10,12H,11H2,1-4H3;/q2*-1;/i1D3,13D2;1D3,11D2;
InChIKeyLHXJOHCTXCMCGY-JFDUIAROSA-N
XLogP10.24
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.12
LogP ≤ 510.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenyl-5-(trideuteriomethyl)pyridine;2-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3H-benzimidazolo[1,2-c]quinazolin-3-ide;iridium with MolForge

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Related Compounds

CID 165161292
CID 165161292
CID 153490160
CID 153490160
2-(3H-dibenzofuran-3-id-4-yl)-1-(2,6-dimethyl-4-phenylphenyl)benzimidazole;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium
CID 156660056
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 162454581
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 166576046
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166576152
CID 164805417
CID 164805417
4-(deuteriomethyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium
CID 162454588
4-[dideuterio(phenyl)methyl]-2-phenyl-5-(trideuteriomethyl)pyridine;iridium;4-phenyl-2-phenyl-5-(trideuteriomethyl)pyridine
CID 162707508
[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;8-(3-phenylimidazo[4,5-c]pyridin-2-yl)-5-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide
CID 156670525
2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 171730805
CID 176814932
CID 176814932

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenyl-5-(trideuteriomethyl)pyridine;2-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3H-benzimidazolo[1,2-c]quinazolin-3-ide;iridium?
The IUPAC name of 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenyl-5-(trideuteriomethyl)pyridine;2-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3H-benzimidazolo[1,2-c]quinazolin-3-ide;iridium (CID 164709240) is 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenyl-5-(trideuteriomethyl)pyridine;2-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3H-benzimidazolo[1,2-c]quinazolin-3-ide;iridium.
What is the SMILES notation for 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenyl-5-(trideuteriomethyl)pyridine;2-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3H-benzimidazolo[1,2-c]quinazolin-3-ide;iridium?
The canonical SMILES for 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenyl-5-(trideuteriomethyl)pyridine;2-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3H-benzimidazolo[1,2-c]quinazolin-3-ide;iridium is [2H]C([2H])([2H])c1cnc(-c2[c-]cc3ncn4c5ccccc5nc4c3c2)cc1C([2H])([2H])C(C)(C)C.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C([2H])([2H])C(C)(C)C.[Ir].
What is the InChIKey of 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenyl-5-(trideuteriomethyl)pyridine;2-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3H-benzimidazolo[1,2-c]quinazolin-3-ide;iridium?
The InChIKey is LHXJOHCTXCMCGY-JFDUIAROSA-N. The full InChI is InChI=1S/C25H23N4.C17H20N.Ir/c1-16-14-26-22(12-18(16)13-25(2,3)4)17-9-10-20-19(11-17)24-28-21-7-5-6-8-23(21)29(24)15-27-20;1-13-12-18-16(14-8-6-5-7-9-14)10-15(13)11-17(2,3)4;/h5-8,10-12,14-15H,13H2,1-4H3;5-8,10,12H,11H2,1-4H3;/q2*-1;/i1D3,13D2;1D3,11D2;.
What are the key properties of 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenyl-5-(trideuteriomethyl)pyridine;2-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3H-benzimidazolo[1,2-c]quinazolin-3-ide;iridium?
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenyl-5-(trideuteriomethyl)pyridine;2-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3H-benzimidazolo[1,2-c]quinazolin-3-ide;iridium has a molecular weight of 820.12 g/mol, XLogP of 10.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenyl-5-(trideuteriomethyl)pyridine;2-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3H-benzimidazolo[1,2-c]quinazolin-3-ide;iridium is sourced from PubChem (CID 164709240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).