CID 164814840

C32H30IrNO2S2- — CID 164814840

IUPAC—
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.[Ir].[c-]1c2ccccc2cc2sc3cccc4sc5ccnc(c12)c5c34
InChIInChI=1S/C21H10NS2.C11H20O2.Ir/c1-2-5-13-11-18-14(10-12(13)4-1)21-20-17(8-9-22-21)23-15-6-3-7-16(24-18)19(15)20;1-10(2,3)8(12)7-9(13)11(4,5)6;/h1-9,11H;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyGMQHQBRRDMYPER-HXIBTQJOSA-N
MW716.95 g/mol
LogP9.86
Rot. Bonds1

About CID 164814840

CID 164814840 (PubChem CID 164814840) has the molecular formula C32H30IrNO2S2- and a molecular weight of 716.95 g/mol.

Molecular Properties

Compound NameCID 164814840
PubChem CID164814840
Molecular FormulaC32H30IrNO2S2-
Molecular Weight716.95 g/mol
Exact Mass717.14
IUPAC Name—
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.[Ir].[c-]1c2ccccc2cc2sc3cccc4sc5ccnc(c12)c5c34
InChIInChI=1S/C21H10NS2.C11H20O2.Ir/c1-2-5-13-11-18-14(10-12(13)4-1)21-20-17(8-9-22-21)23-15-6-3-7-16(24-18)19(15)20;1-10(2,3)8(12)7-9(13)11(4,5)6;/h1-9,11H;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyGMQHQBRRDMYPER-HXIBTQJOSA-N
XLogP9.86
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.95
LogP ≤ 59.86
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 164814840?
The IUPAC name of CID 164814840 (CID 164814840) is not available.
What is the SMILES notation for CID 164814840?
The canonical SMILES for CID 164814840 is CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.[Ir].[c-]1c2ccccc2cc2sc3cccc4sc5ccnc(c12)c5c34.
What is the InChIKey of CID 164814840?
The InChIKey is GMQHQBRRDMYPER-HXIBTQJOSA-N. The full InChI is InChI=1S/C21H10NS2.C11H20O2.Ir/c1-2-5-13-11-18-14(10-12(13)4-1)21-20-17(8-9-22-21)23-15-6-3-7-16(24-18)19(15)20;1-10(2,3)8(12)7-9(13)11(4,5)6;/h1-9,11H;7,12H,1-6H3;/q-1;;/b;8-7-;.
What are the key properties of CID 164814840?
CID 164814840 has a molecular weight of 716.95 g/mol, XLogP of 9.86, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164814840 is sourced from PubChem (CID 164814840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).