CID 164815508

C36H38IrNO2SSe- — CID 164815508

IUPAC—
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir].[c-]1ccc2sc3cccc4[se]c5cc6ccccc6nc5c1c2c34
InChIInChI=1S/C21H10NSSe.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-;
InChIKeyNYSSFAUYDSFEID-SWPBDETKSA-N
MW819.95 g/mol
LogP10.41
Rot. Bonds7

About CID 164815508

CID 164815508 (PubChem CID 164815508) has the molecular formula C36H38IrNO2SSe- and a molecular weight of 819.95 g/mol.

Molecular Properties

Compound NameCID 164815508
PubChem CID164815508
Molecular FormulaC36H38IrNO2SSe-
Molecular Weight819.95 g/mol
Exact Mass821.14
IUPAC Name—
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir].[c-]1ccc2sc3cccc4[se]c5cc6ccccc6nc5c1c2c34
InChIInChI=1S/C21H10NSSe.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-;
InChIKeyNYSSFAUYDSFEID-SWPBDETKSA-N
XLogP10.41
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.95
LogP ≤ 510.41
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

CID 164814929
CID 164814929
CID 164814935
CID 164814935
CID 164814291
CID 164814291
CID 164815560
CID 164815560
CID 164814853
CID 164814853
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;13-(2H-naphthalen-2-id-1-yl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
CID 168816446
CID 164814880
CID 164814880
CID 164814380
CID 164814380
CID 164815167
CID 164815167
6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]quinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 167354621
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;2'-phenylspiro[1,3-dihydroindene-2,5'-4,6-dihydrobenzo[de]quinoline]
CID 164727641
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;4,5,7-trimethyl-2-(8,10,10-trimethyl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)quinoline
CID 168815529

Frequently Asked Questions

What is the IUPAC name of CID 164815508?
The IUPAC name of CID 164815508 (CID 164815508) is not available.
What is the SMILES notation for CID 164815508?
The canonical SMILES for CID 164815508 is CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir].[c-]1ccc2sc3cccc4[se]c5cc6ccccc6nc5c1c2c34.
What is the InChIKey of CID 164815508?
The InChIKey is NYSSFAUYDSFEID-SWPBDETKSA-N. The full InChI is InChI=1S/C21H10NSSe.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 164815508?
CID 164815508 has a molecular weight of 819.95 g/mol, XLogP of 10.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164815508 is sourced from PubChem (CID 164815508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).