CID 164814853

C34H34IrNO2SSe- — CID 164814853

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].[c-]1ccc2sc3cccc4[se]c5c6ccccc6cnc5c1c2c34
InChIInChI=1S/C21H10NSSe.C13H24O2.Ir/c1-2-6-13-12(5-1)11-22-20-14-7-3-8-15-18(14)19-16(23-15)9-4-10-17(19)24-21(13)20;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-6,8-11H;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyCZIKQPMKMNURFL-DZTQYQPZSA-N
MW791.89 g/mol
LogP9.63
Rot. Bonds7

About CID 164814853

CID 164814853 (PubChem CID 164814853) has the molecular formula C34H34IrNO2SSe- and a molecular weight of 791.89 g/mol.

Molecular Properties

Compound NameCID 164814853
PubChem CID164814853
Molecular FormulaC34H34IrNO2SSe-
Molecular Weight791.89 g/mol
Exact Mass793.11
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].[c-]1ccc2sc3cccc4[se]c5c6ccccc6cnc5c1c2c34
InChIInChI=1S/C21H10NSSe.C13H24O2.Ir/c1-2-6-13-12(5-1)11-22-20-14-7-3-8-15-18(14)19-16(23-15)9-4-10-17(19)24-21(13)20;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-6,8-11H;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyCZIKQPMKMNURFL-DZTQYQPZSA-N
XLogP9.63
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.89
LogP ≤ 59.63
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 164815126
CID 164815126
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CID 168815380
CID 164814304
CID 164814304
CID 164748808
CID 164748808
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CID 167354957
CID 164749181
CID 164749181
CID 168721175
CID 168721175
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CID 177109323

Frequently Asked Questions

What is the IUPAC name of CID 164814853?
The IUPAC name of CID 164814853 (CID 164814853) is not available.
What is the SMILES notation for CID 164814853?
The canonical SMILES for CID 164814853 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].[c-]1ccc2sc3cccc4[se]c5c6ccccc6cnc5c1c2c34.
What is the InChIKey of CID 164814853?
The InChIKey is CZIKQPMKMNURFL-DZTQYQPZSA-N. The full InChI is InChI=1S/C21H10NSSe.C13H24O2.Ir/c1-2-6-13-12(5-1)11-22-20-14-7-3-8-15-18(14)19-16(23-15)9-4-10-17(19)24-21(13)20;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-6,8-11H;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 164814853?
CID 164814853 has a molecular weight of 791.89 g/mol, XLogP of 9.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164814853 is sourced from PubChem (CID 164814853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).