CID 171461561

C60H53IrN3OSi-2 — CID 171461561

IUPAC—
SMILESCC(C)c1cc(-c2ccc([Si](C)(C)C)cc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)nc2ccccc21.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C48H43N2OSi.C12H10N.Ir/c1-29(2)39-26-34(31-21-23-35(24-22-31)52(5,6)7)27-40(30(3)4)46(39)50-44-18-11-10-17-43(44)49-48(50)38-16-12-15-37-42-25-33-20-19-32-13-8-9-14-36(32)41(33)28-45(42)51-47(37)38;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h8-15,17-30H,1-7H3;2-5,7-9H,1H3;/q2*-1;/i;1D3;
InChIKeyRQUDLRLYCOWCEW-ICMJTWPQSA-N
MW1055.43 g/mol
LogP16.01
Rot. Bonds8

About CID 171461561

CID 171461561 (PubChem CID 171461561) has the molecular formula C60H53IrN3OSi-2 and a molecular weight of 1055.43 g/mol.

Molecular Properties

Compound NameCID 171461561
PubChem CID171461561
Molecular FormulaC60H53IrN3OSi-2
Molecular Weight1055.43 g/mol
Exact Mass1055.38
IUPAC Name—
SMILESCC(C)c1cc(-c2ccc([Si](C)(C)C)cc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)nc2ccccc21.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C48H43N2OSi.C12H10N.Ir/c1-29(2)39-26-34(31-21-23-35(24-22-31)52(5,6)7)27-40(30(3)4)46(39)50-44-18-11-10-17-43(44)49-48(50)38-16-12-15-37-42-25-33-20-19-32-13-8-9-14-36(32)41(33)28-45(42)51-47(37)38;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h8-15,17-30H,1-7H3;2-5,7-9H,1H3;/q2*-1;/i;1D3;
InChIKeyRQUDLRLYCOWCEW-ICMJTWPQSA-N
XLogP16.01
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001055.43
LogP ≤ 516.01
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

CID 172542951
CID 172542951
CID 176817408
CID 176817408
CID 171461615
CID 171461615
iridium;2-(1-methyl-2-phenyl-7H-[1]benzofuro[5,6-b][1]benzofuran-7-id-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenyl-5-(trideuteriomethyl)pyridine
CID 168844909
iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)benzimidazole;2-phenyl-5-(trideuteriomethyl)pyridine
CID 170941208
CID 171461742
CID 171461742
CID 156658638
CID 156658638
CID 176723910
CID 176723910
CID 176814788
CID 176814788
CID 176823422
CID 176823422
CID 176817212
CID 176817212
2-(3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156658093

Frequently Asked Questions

What is the IUPAC name of CID 171461561?
The IUPAC name of CID 171461561 (CID 171461561) is not available.
What is the SMILES notation for CID 171461561?
The canonical SMILES for CID 171461561 is CC(C)c1cc(-c2ccc([Si](C)(C)C)cc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)nc2ccccc21.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[Ir].
What is the InChIKey of CID 171461561?
The InChIKey is RQUDLRLYCOWCEW-ICMJTWPQSA-N. The full InChI is InChI=1S/C48H43N2OSi.C12H10N.Ir/c1-29(2)39-26-34(31-21-23-35(24-22-31)52(5,6)7)27-40(30(3)4)46(39)50-44-18-11-10-17-43(44)49-48(50)38-16-12-15-37-42-25-33-20-19-32-13-8-9-14-36(32)41(33)28-45(42)51-47(37)38;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h8-15,17-30H,1-7H3;2-5,7-9H,1H3;/q2*-1;/i;1D3;.
What are the key properties of CID 171461561?
CID 171461561 has a molecular weight of 1055.43 g/mol, XLogP of 16.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171461561 is sourced from PubChem (CID 171461561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).