CID 164814935

C32H30IrNO2S2- — CID 164814935

IUPAC—
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.[Ir].[c-]1ccc2sc3cccc4sc5cc6ccccc6nc5c1c2c43
InChIInChI=1S/C21H10NS2.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-;
InChIKeyIVVXPWWVNHXZPI-HXIBTQJOSA-N
MW716.95 g/mol
LogP9.86
Rot. Bonds1

About CID 164814935

CID 164814935 (PubChem CID 164814935) has the molecular formula C32H30IrNO2S2- and a molecular weight of 716.95 g/mol.

Molecular Properties

Compound NameCID 164814935
PubChem CID164814935
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-]1ccc2sc3cccc4sc5cc6ccccc6nc5c1c2c43
InChIInChI=1S/C21H10NS2.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-;
InChIKeyIVVXPWWVNHXZPI-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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Related Compounds

CID 164814929
CID 164814929
CID 164815508
CID 164815508
CID 164814291
CID 164814291
CID 164814840
CID 164814840
CID 164815199
CID 164815199
(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]benzothiolo[2,3-c]quinoline
CID 167354924
CID 164815303
CID 164815303
CID 162220643
CID 162220643
CID 164815434
CID 164815434
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-methyl-2-(2-methylbenzene-6-id-1-yl)quinoline
CID 59348537
2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-5,7-dimethylquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 168815640
7,8-dimethyl-1H-acenaphthyleno[1,2-d]imidazol-1-ide;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 59515050

Frequently Asked Questions

What is the IUPAC name of CID 164814935?
The IUPAC name of CID 164814935 (CID 164814935) is not available.
What is the SMILES notation for CID 164814935?
The canonical SMILES for CID 164814935 is CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.[Ir].[c-]1ccc2sc3cccc4sc5cc6ccccc6nc5c1c2c43.
What is the InChIKey of CID 164814935?
The InChIKey is IVVXPWWVNHXZPI-HXIBTQJOSA-N. The full InChI is InChI=1S/C21H10NS2.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 164814935?
CID 164814935 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 164814935 is sourced from PubChem (CID 164814935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).