CID 176623920

C53H50IrN2OSi-2 — CID 176623920

IUPAC—
SMILES[2H]C(C)(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[2H]c1nc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc(C([2H])([2H])C(C)(C)C)c1-c1ccccc1.[Ir]
InChIInChI=1S/C36H28NO.C17H22NSi.Ir/c1-36(2,3)21-26-19-33(37-22-32(26)23-10-5-4-6-11-23)29-15-9-14-28-31-18-25-17-16-24-12-7-8-13-27(24)30(25)20-34(31)38-35(28)29;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h4-14,16-20,22H,21H2,1-3H3;6-9,11-13H,1-5H3;/q2*-1;/i21D2,22D;13D;
InChIKeyWMRVTESEHQHBNO-QHLDKETNSA-N
MW955.32 g/mol
LogP14.23
Rot. Bonds6

About CID 176623920

CID 176623920 (PubChem CID 176623920) has the molecular formula C53H50IrN2OSi-2 and a molecular weight of 955.32 g/mol.

Molecular Properties

Compound NameCID 176623920
PubChem CID176623920
Molecular FormulaC53H50IrN2OSi-2
Molecular Weight955.32 g/mol
Exact Mass955.36
IUPAC Name—
SMILES[2H]C(C)(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[2H]c1nc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc(C([2H])([2H])C(C)(C)C)c1-c1ccccc1.[Ir]
InChIInChI=1S/C36H28NO.C17H22NSi.Ir/c1-36(2,3)21-26-19-33(37-22-32(26)23-10-5-4-6-11-23)29-15-9-14-28-31-18-25-17-16-24-12-7-8-13-27(24)30(25)20-34(31)38-35(28)29;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h4-14,16-20,22H,21H2,1-3H3;6-9,11-13H,1-5H3;/q2*-1;/i21D2,22D;13D;
InChIKeyWMRVTESEHQHBNO-QHLDKETNSA-N
XLogP14.23
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.32
LogP ≤ 514.23
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

CID 176623969
CID 176623969
[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylgermane;2,5-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl)-3-phenylpyridine;iridium
CID 176623987
[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;2,3-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl)pyridine;iridium
CID 176623896
CID 176623932
CID 176623932
CID 156659672
CID 156659672
[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2,3,5-trideuterio-4-(2-deuteriopropan-2-yl)-6-(3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl)pyridine
CID 176623972
CID 153490160
CID 153490160
CID 176583983
CID 176583983
CID 176814932
CID 176814932
8-[4-(2-deuterio-3-methylbutan-2-yl)-2-pyridinyl]-2-phenyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 162776962
4-tert-butyl-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 164711932
4-[cyclopentyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 166576585

Frequently Asked Questions

What is the IUPAC name of CID 176623920?
The IUPAC name of CID 176623920 (CID 176623920) is not available.
What is the SMILES notation for CID 176623920?
The canonical SMILES for CID 176623920 is [2H]C(C)(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[2H]c1nc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc(C([2H])([2H])C(C)(C)C)c1-c1ccccc1.[Ir].
What is the InChIKey of CID 176623920?
The InChIKey is WMRVTESEHQHBNO-QHLDKETNSA-N. The full InChI is InChI=1S/C36H28NO.C17H22NSi.Ir/c1-36(2,3)21-26-19-33(37-22-32(26)23-10-5-4-6-11-23)29-15-9-14-28-31-18-25-17-16-24-12-7-8-13-27(24)30(25)20-34(31)38-35(28)29;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h4-14,16-20,22H,21H2,1-3H3;6-9,11-13H,1-5H3;/q2*-1;/i21D2,22D;13D;.
What are the key properties of CID 176623920?
CID 176623920 has a molecular weight of 955.32 g/mol, XLogP of 14.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176623920 is sourced from PubChem (CID 176623920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).