CID 176817212

C73H75IrN3OSi3-2 — CID 176817212

IUPAC—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2ccc([Si](C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1cccc2nc(-c3[c-]ccc4c3oc3cc5c(ccc6ccccc65)cc34)n(-c3c(C(C)C)cc(-c4ccc(-c5cc([Si](C)(C)C)cc([Si](C)(C)C)c5)cc4)cc3C(C)C)c12.[Ir]
InChIInChI=1S/C58H57N2OSi2.C15H18NSi.Ir/c1-35(2)49-31-43(39-24-22-38(23-25-39)42-28-44(62(6,7)8)33-45(29-42)63(9,10)11)32-50(36(3)4)56(49)60-55-37(5)16-14-21-53(55)59-58(60)48-20-15-19-47-52-30-41-27-26-40-17-12-13-18-46(40)51(41)34-54(52)61-57(47)48;1-12-5-7-13(8-6-12)15-10-9-14(11-16-15)17(2,3)4;/h12-19,21-36H,1-11H3;5-7,9-11H,1-4H3;/q2*-1;/i5D3;1D3;
InChIKeyIBZALBWTQPADGP-CRFOFUJUSA-N
MW1292.93 g/mol
LogP19.08
Rot. Bonds12

About CID 176817212

CID 176817212 (PubChem CID 176817212) has the molecular formula C73H75IrN3OSi3-2 and a molecular weight of 1292.93 g/mol.

Molecular Properties

Compound NameCID 176817212
PubChem CID176817212
Molecular FormulaC73H75IrN3OSi3-2
Molecular Weight1292.93 g/mol
Exact Mass1292.52
IUPAC Name—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2ccc([Si](C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1cccc2nc(-c3[c-]ccc4c3oc3cc5c(ccc6ccccc65)cc34)n(-c3c(C(C)C)cc(-c4ccc(-c5cc([Si](C)(C)C)cc([Si](C)(C)C)c5)cc4)cc3C(C)C)c12.[Ir]
InChIInChI=1S/C58H57N2OSi2.C15H18NSi.Ir/c1-35(2)49-31-43(39-24-22-38(23-25-39)42-28-44(62(6,7)8)33-45(29-42)63(9,10)11)32-50(36(3)4)56(49)60-55-37(5)16-14-21-53(55)59-58(60)48-20-15-19-47-52-30-41-27-26-40-17-12-13-18-46(40)51(41)34-54(52)61-57(47)48;1-12-5-7-13(8-6-12)15-10-9-14(11-16-15)17(2,3)4;/h12-19,21-36H,1-11H3;5-7,9-11H,1-4H3;/q2*-1;/i5D3;1D3;
InChIKeyIBZALBWTQPADGP-CRFOFUJUSA-N
XLogP19.08
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001292.93
LogP ≤ 519.08
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 176817186
CID 176817186
CID 171461742
CID 171461742
CID 171461561
CID 171461561
iridium;7-methyl-1-[4-methyl-2,6-di(propan-2-yl)phenyl]-2-[7-(4-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]imidazo[4,5-c]pyridine;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 164826398
iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 156659546
CID 176817375
CID 176817375
CID 176817408
CID 176817408
2-(3H-dibenzofuran-3-id-4-yl)-1-[4-[4-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)phenyl]-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 172542984
[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7-(trideuteriomethyl)benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[3,2-f][1,3]benzoxazol-7-ide
CID 176752113
CID 172542951
CID 172542951
CID 171461615
CID 171461615
iridium;4-methyl-2-[7-(4-methylphenyl)-3H-dibenzofuran-3-id-4-yl]-6-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridine;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 164826235

Frequently Asked Questions

What is the IUPAC name of CID 176817212?
The IUPAC name of CID 176817212 (CID 176817212) is not available.
What is the SMILES notation for CID 176817212?
The canonical SMILES for CID 176817212 is [2H]C([2H])([2H])c1c[c-]c(-c2ccc([Si](C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1cccc2nc(-c3[c-]ccc4c3oc3cc5c(ccc6ccccc65)cc34)n(-c3c(C(C)C)cc(-c4ccc(-c5cc([Si](C)(C)C)cc([Si](C)(C)C)c5)cc4)cc3C(C)C)c12.[Ir].
What is the InChIKey of CID 176817212?
The InChIKey is IBZALBWTQPADGP-CRFOFUJUSA-N. The full InChI is InChI=1S/C58H57N2OSi2.C15H18NSi.Ir/c1-35(2)49-31-43(39-24-22-38(23-25-39)42-28-44(62(6,7)8)33-45(29-42)63(9,10)11)32-50(36(3)4)56(49)60-55-37(5)16-14-21-53(55)59-58(60)48-20-15-19-47-52-30-41-27-26-40-17-12-13-18-46(40)51(41)34-54(52)61-57(47)48;1-12-5-7-13(8-6-12)15-10-9-14(11-16-15)17(2,3)4;/h12-19,21-36H,1-11H3;5-7,9-11H,1-4H3;/q2*-1;/i5D3;1D3;.
What are the key properties of CID 176817212?
CID 176817212 has a molecular weight of 1292.93 g/mol, XLogP of 19.08, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176817212 is sourced from PubChem (CID 176817212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).