CID 164814291

C32H30IrNO3Se- — CID 164814291

IUPAC—
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.[Ir].[c-]1ccc2oc3cccc4[se]c5cc6ccccc6nc5c1c2c34
InChIInChI=1S/C21H10NOSe.C11H20O2.Ir/c1-2-7-14-12(5-1)11-18-21(22-14)13-6-3-8-15-19(13)20-16(23-15)9-4-10-17(20)24-18;1-10(2,3)8(12)7-9(13)11(4,5)6;/h1-5,7-11H;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyIMQZAUTUSPENDT-HXIBTQJOSA-N
MW747.77 g/mol
LogP8.38
Rot. Bonds1

About CID 164814291

CID 164814291 (PubChem CID 164814291) has the molecular formula C32H30IrNO3Se- and a molecular weight of 747.77 g/mol.

Molecular Properties

Compound NameCID 164814291
PubChem CID164814291
Molecular FormulaC32H30IrNO3Se-
Molecular Weight747.77 g/mol
Exact Mass749.10
IUPAC Name—
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.[Ir].[c-]1ccc2oc3cccc4[se]c5cc6ccccc6nc5c1c2c34
InChIInChI=1S/C21H10NOSe.C11H20O2.Ir/c1-2-7-14-12(5-1)11-18-21(22-14)13-6-3-8-15-19(13)20-16(23-15)9-4-10-17(20)24-18;1-10(2,3)8(12)7-9(13)11(4,5)6;/h1-5,7-11H;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyIMQZAUTUSPENDT-HXIBTQJOSA-N
XLogP8.38
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.77
LogP ≤ 58.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 164815508
CID 164814935
CID 164814935
CID 164815560
CID 164815560
CID 164814758
CID 164814758
CID 164814929
CID 164814929
CID 164814322
CID 164814322
CID 162220643
CID 162220643
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;6-(6-propan-2-yl-2H-naphthalen-2-id-1-yl)-[1]benzofuro[2,3-c]quinoline
CID 167354464
CID 164815199
CID 164815199
2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-6-propan-2-ylquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 168815656
CID 164815434
CID 164815434
CID 164815303
CID 164815303

Frequently Asked Questions

What is the IUPAC name of CID 164814291?
The IUPAC name of CID 164814291 (CID 164814291) is not available.
What is the SMILES notation for CID 164814291?
The canonical SMILES for CID 164814291 is CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.[Ir].[c-]1ccc2oc3cccc4[se]c5cc6ccccc6nc5c1c2c34.
What is the InChIKey of CID 164814291?
The InChIKey is IMQZAUTUSPENDT-HXIBTQJOSA-N. The full InChI is InChI=1S/C21H10NOSe.C11H20O2.Ir/c1-2-7-14-12(5-1)11-18-21(22-14)13-6-3-8-15-19(13)20-16(23-15)9-4-10-17(20)24-18;1-10(2,3)8(12)7-9(13)11(4,5)6;/h1-5,7-11H;7,12H,1-6H3;/q-1;;/b;8-7-;.
What are the key properties of CID 164814291?
CID 164814291 has a molecular weight of 747.77 g/mol, XLogP of 8.38, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164814291 is sourced from PubChem (CID 164814291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).