5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;trimethyl-[4-[2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]phenyl]silane

C47H44IrN2OSi-2 — CID 166043851

IUPAC5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;trimethyl-[4-[2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]phenyl]silane
SMILESC[Si](C)(C)c1ccc(-c2ccnc(-c3[c-]ccc4c3oc3c5ccccc5ccc43)c2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1.[Ir]
InChIInChI=1S/C30H24NOSi.C17H20N.Ir/c1-33(2,3)23-14-11-20(12-15-23)22-17-18-31-28(19-22)27-10-6-9-25-26-16-13-21-7-4-5-8-24(21)29(26)32-30(25)27;1-13-5-8-15(9-6-13)16-10-7-14(12-18-16)11-17(2,3)4;/h4-9,11-19H,1-3H3;5-8,10,12H,11H2,1-4H3;/q2*-1;/i;1D3,11D2;
InChIKeyIGHZTOZDDUGLDW-JPARUWEZSA-N
MW878.22 g/mol
LogP12.26
Rot. Bonds6

About 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;trimethyl-[4-[2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]phenyl]silane

5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;trimethyl-[4-[2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]phenyl]silane (PubChem CID 166043851) has the molecular formula C47H44IrN2OSi-2 and a molecular weight of 878.22 g/mol. Its IUPAC name is 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;trimethyl-[4-[2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]phenyl]silane.

Molecular Properties

Compound Name5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;trimethyl-[4-[2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]phenyl]silane
PubChem CID166043851
Molecular FormulaC47H44IrN2OSi-2
Molecular Weight878.22 g/mol
Exact Mass878.32
IUPAC Name5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;trimethyl-[4-[2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]phenyl]silane
SMILESC[Si](C)(C)c1ccc(-c2ccnc(-c3[c-]ccc4c3oc3c5ccccc5ccc43)c2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1.[Ir]
InChIInChI=1S/C30H24NOSi.C17H20N.Ir/c1-33(2,3)23-14-11-20(12-15-23)22-17-18-31-28(19-22)27-10-6-9-25-26-16-13-21-7-4-5-8-24(21)29(26)32-30(25)27;1-13-5-8-15(9-6-13)16-10-7-14(12-18-16)11-17(2,3)4;/h4-9,11-19H,1-3H3;5-8,10,12H,11H2,1-4H3;/q2*-1;/i;1D3,11D2;
InChIKeyIGHZTOZDDUGLDW-JPARUWEZSA-N
XLogP12.26
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.22
LogP ≤ 512.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;trimethyl-[4-[2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]phenyl]silane with MolForge

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Related Compounds

4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;2-[3-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium
CID 166502922
CID 166044054
CID 166044054
CID 166044002
CID 166044002
CID 166044115
CID 166044115
CID 166044009
CID 166044009
4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;3-(trideuteriomethyl)-10-[5-(trideuteriomethyl)-2-pyridinyl]-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide
CID 172522504
2-[5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-methanidyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine;4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium
CID 166502997
5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine
CID 162452873
4-[4-[4-(1-deuteriocyclopentyl)-2-(trideuteriomethyl)phenyl]-2-(trideuteriomethyl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
CID 162452923
4-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-pyridinyl]-7-phenyl-3H-[1]benzofuro[2,3-b]carbazol-3-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 166044015
CID 162452618
CID 162452618
2,4-ditert-butyl-6-[3,5-dimethyl-4-[5-methyl-2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]phenyl]-1,3,5-triazine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
CID 166496426

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;trimethyl-[4-[2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]phenyl]silane?
The IUPAC name of 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;trimethyl-[4-[2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]phenyl]silane (CID 166043851) is 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;trimethyl-[4-[2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]phenyl]silane.
What is the SMILES notation for 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;trimethyl-[4-[2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]phenyl]silane?
The canonical SMILES for 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;trimethyl-[4-[2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]phenyl]silane is C[Si](C)(C)c1ccc(-c2ccnc(-c3[c-]ccc4c3oc3c5ccccc5ccc43)c2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1.[Ir].
What is the InChIKey of 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;trimethyl-[4-[2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]phenyl]silane?
The InChIKey is IGHZTOZDDUGLDW-JPARUWEZSA-N. The full InChI is InChI=1S/C30H24NOSi.C17H20N.Ir/c1-33(2,3)23-14-11-20(12-15-23)22-17-18-31-28(19-22)27-10-6-9-25-26-16-13-21-7-4-5-8-24(21)29(26)32-30(25)27;1-13-5-8-15(9-6-13)16-10-7-14(12-18-16)11-17(2,3)4;/h4-9,11-19H,1-3H3;5-8,10,12H,11H2,1-4H3;/q2*-1;/i;1D3,11D2;.
What are the key properties of 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;trimethyl-[4-[2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]phenyl]silane?
5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;trimethyl-[4-[2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]phenyl]silane has a molecular weight of 878.22 g/mol, XLogP of 12.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;trimethyl-[4-[2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]phenyl]silane is sourced from PubChem (CID 166043851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).