CID 176723910

C56H49IrN3O2Si-2 — CID 176723910

IUPAC—
SMILESCC(C)c1cc([Si](C)(C)C)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2c3ccc3c2ccc2c4ccccc4oc23)nc2ccccc21.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C44H39N2O2Si.C12H10N.Ir/c1-25(2)35-23-27(49(5,6)7)24-36(26(3)4)40(35)46-38-17-10-9-16-37(38)45-44(46)34-15-12-14-29-31-21-22-32-33(42(31)48-43(29)34)20-19-30-28-13-8-11-18-39(28)47-41(30)32;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h8-14,16-26H,1-7H3;2-5,7-9H,1H3;/q2*-1;/i;1D3;
InChIKeyRNRYMJQZFAHPIX-ICMJTWPQSA-N
MW1019.35 g/mol
LogP15.09
Rot. Bonds7

About CID 176723910

CID 176723910 (PubChem CID 176723910) has the molecular formula C56H49IrN3O2Si-2 and a molecular weight of 1019.35 g/mol.

Molecular Properties

Compound NameCID 176723910
PubChem CID176723910
Molecular FormulaC56H49IrN3O2Si-2
Molecular Weight1019.35 g/mol
Exact Mass1019.34
IUPAC Name—
SMILESCC(C)c1cc([Si](C)(C)C)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2c3ccc3c2ccc2c4ccccc4oc23)nc2ccccc21.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C44H39N2O2Si.C12H10N.Ir/c1-25(2)35-23-27(49(5,6)7)24-36(26(3)4)40(35)46-38-17-10-9-16-37(38)45-44(46)34-15-12-14-29-31-21-22-32-33(42(31)48-43(29)34)20-19-30-28-13-8-11-18-39(28)47-41(30)32;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h8-14,16-26H,1-7H3;2-5,7-9H,1H3;/q2*-1;/i;1D3;
InChIKeyRNRYMJQZFAHPIX-ICMJTWPQSA-N
XLogP15.09
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001019.35
LogP ≤ 515.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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
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 171461561
CID 171461561
2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]quinoline;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
CID 164825166
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
CID 176823471
CID 176823471
2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
CID 156660716
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
2-(3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenylpyridine
CID 167387978
2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]cinnoline;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
CID 164825763
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 176823802
CID 176823802

Frequently Asked Questions

What is the IUPAC name of CID 176723910?
The IUPAC name of CID 176723910 (CID 176723910) is not available.
What is the SMILES notation for CID 176723910?
The canonical SMILES for CID 176723910 is CC(C)c1cc([Si](C)(C)C)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2c3ccc3c2ccc2c4ccccc4oc23)nc2ccccc21.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[Ir].
What is the InChIKey of CID 176723910?
The InChIKey is RNRYMJQZFAHPIX-ICMJTWPQSA-N. The full InChI is InChI=1S/C44H39N2O2Si.C12H10N.Ir/c1-25(2)35-23-27(49(5,6)7)24-36(26(3)4)40(35)46-38-17-10-9-16-37(38)45-44(46)34-15-12-14-29-31-21-22-32-33(42(31)48-43(29)34)20-19-30-28-13-8-11-18-39(28)47-41(30)32;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h8-14,16-26H,1-7H3;2-5,7-9H,1H3;/q2*-1;/i;1D3;.
What are the key properties of CID 176723910?
CID 176723910 has a molecular weight of 1019.35 g/mol, XLogP of 15.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176723910 is sourced from PubChem (CID 176723910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).