CID 164814929

C36H38IrNO2S2- — CID 164814929

IUPAC—
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir].[c-]1ccc2sc3cccc4sc5cc6ccccc6nc5c1c2c43
InChIInChI=1S/C21H10NS2.C15H28O2.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;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h1-5,7-11H;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyJTVRHOUFDRXIHG-SWPBDETKSA-N
MW773.06 g/mol
LogP11.42
Rot. Bonds7

About CID 164814929

CID 164814929 (PubChem CID 164814929) has the molecular formula C36H38IrNO2S2- and a molecular weight of 773.06 g/mol.

Molecular Properties

Compound NameCID 164814929
PubChem CID164814929
Molecular FormulaC36H38IrNO2S2-
Molecular Weight773.06 g/mol
Exact Mass773.20
IUPAC Name—
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir].[c-]1ccc2sc3cccc4sc5cc6ccccc6nc5c1c2c43
InChIInChI=1S/C21H10NS2.C15H28O2.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;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h1-5,7-11H;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyJTVRHOUFDRXIHG-SWPBDETKSA-N
XLogP11.42
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.06
LogP ≤ 511.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 164814929?
The IUPAC name of CID 164814929 (CID 164814929) is not available.
What is the SMILES notation for CID 164814929?
The canonical SMILES for CID 164814929 is CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir].[c-]1ccc2sc3cccc4sc5cc6ccccc6nc5c1c2c43.
What is the InChIKey of CID 164814929?
The InChIKey is JTVRHOUFDRXIHG-SWPBDETKSA-N. The full InChI is InChI=1S/C21H10NS2.C15H28O2.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;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h1-5,7-11H;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;.
What are the key properties of CID 164814929?
CID 164814929 has a molecular weight of 773.06 g/mol, XLogP of 11.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164814929 is sourced from PubChem (CID 164814929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).