CID 166044115

C45H36IrN2O2Si-2 — CID 166044115

IUPAC—
SMILESC[Si](C)(C)c1ccc(-c2ccnc(-c3[c-]ccc4c3oc3c4ccc4c5ccccc5oc43)c2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[Ir]
InChIInChI=1S/C32H24NO2Si.C13H12N.Ir/c1-36(2,3)22-13-11-20(12-14-22)21-17-18-33-28(19-21)27-9-6-8-24-26-16-15-25-23-7-4-5-10-29(23)34-31(25)32(26)35-30(24)27;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h4-8,10-19H,1-3H3;3-6,8-9H,1-2H3;/q2*-1;/i;1D3,2D3;
InChIKeyMUOGSRAGXBFCPT-RUHQGNAASA-N
MW863.13 g/mol
LogP11.72
Rot. Bonds6

About CID 166044115

CID 166044115 (PubChem CID 166044115) has the molecular formula C45H36IrN2O2Si-2 and a molecular weight of 863.13 g/mol.

Molecular Properties

Compound NameCID 166044115
PubChem CID166044115
Molecular FormulaC45H36IrN2O2Si-2
Molecular Weight863.13 g/mol
Exact Mass863.26
IUPAC Name—
SMILESC[Si](C)(C)c1ccc(-c2ccnc(-c3[c-]ccc4c3oc3c4ccc4c5ccccc5oc43)c2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[Ir]
InChIInChI=1S/C32H24NO2Si.C13H12N.Ir/c1-36(2,3)22-13-11-20(12-14-22)21-17-18-33-28(19-21)27-9-6-8-24-26-16-15-25-23-7-4-5-10-29(23)34-31(25)32(26)35-30(24)27;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h4-8,10-19H,1-3H3;3-6,8-9H,1-2H3;/q2*-1;/i;1D3,2D3;
InChIKeyMUOGSRAGXBFCPT-RUHQGNAASA-N
XLogP11.72
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.13
LogP ≤ 511.72
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

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
2-(3H-dibenzofuran-3-id-4-yl)-4-[dideuterio(phenyl)methyl]pyridine;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 177279264
2-(3H-dibenzofuran-3-id-4-yl)-4-phenyl-5-(trideuteriomethyl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 156621854
2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine;iridium;5-methyl-2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine
CID 156686759
CID 166044002
CID 166044002
iridium;4-propan-2-yl-2-[7-[4-(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]pyridine;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane
CID 166576767
2-(3H-dibenzofuran-3-id-4-yl)-4-(1-phenylethyl)pyridine;iridium;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]silane
CID 162708058
2-(8-fluoro-3H-dibenzofuran-3-id-4-yl)-4-(2,4,6-trimethylphenyl)pyridine;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 164712308
tetrakis(2-(3H-dibenzofuran-3-id-4-yl)pyridine);tetrakis(iridium);4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;4-methyl-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-phenyl-5-(trideuteriomethyl)pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 160684487
iridium;2-phenyl-5-(trideuteriomethyl)pyridine;trimethyl-[6-(4-methyl-2-pyridinyl)-7H-dibenzofuran-7-id-2-yl]silane
CID 155608842
4-benzyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]silane
CID 162708359
iridium;2-(3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl)pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 140825794

Frequently Asked Questions

What is the IUPAC name of CID 166044115?
The IUPAC name of CID 166044115 (CID 166044115) is not available.
What is the SMILES notation for CID 166044115?
The canonical SMILES for CID 166044115 is C[Si](C)(C)c1ccc(-c2ccnc(-c3[c-]ccc4c3oc3c4ccc4c5ccccc5oc43)c2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[Ir].
What is the InChIKey of CID 166044115?
The InChIKey is MUOGSRAGXBFCPT-RUHQGNAASA-N. The full InChI is InChI=1S/C32H24NO2Si.C13H12N.Ir/c1-36(2,3)22-13-11-20(12-14-22)21-17-18-33-28(19-21)27-9-6-8-24-26-16-15-25-23-7-4-5-10-29(23)34-31(25)32(26)35-30(24)27;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h4-8,10-19H,1-3H3;3-6,8-9H,1-2H3;/q2*-1;/i;1D3,2D3;.
What are the key properties of CID 166044115?
CID 166044115 has a molecular weight of 863.13 g/mol, XLogP of 11.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166044115 is sourced from PubChem (CID 166044115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).