CID 164815199

C34H36IrNO2SSi- — CID 164815199

IUPAC—
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.C[Si]1(C)c2cc[c-]c3c2-c2c(cccc21)Sc1cc2ccccc2nc1-3.[Ir]
InChIInChI=1S/C23H16NSSi.C11H20O2.Ir/c1-26(2)19-11-5-8-15-21(19)22-17(10-6-12-20(22)26)25-18-13-14-7-3-4-9-16(14)24-23(15)18;1-10(2,3)8(12)7-9(13)11(4,5)6;/h3-7,9-13H,1-2H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyCLXUQRGVSXSXQW-HXIBTQJOSA-N
MW743.04 g/mol
LogP8.06
Rot. Bonds1

About CID 164815199

CID 164815199 (PubChem CID 164815199) has the molecular formula C34H36IrNO2SSi- and a molecular weight of 743.04 g/mol.

Molecular Properties

Compound NameCID 164815199
PubChem CID164815199
Molecular FormulaC34H36IrNO2SSi-
Molecular Weight743.04 g/mol
Exact Mass743.19
IUPAC Name—
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.C[Si]1(C)c2cc[c-]c3c2-c2c(cccc21)Sc1cc2ccccc2nc1-3.[Ir]
InChIInChI=1S/C23H16NSSi.C11H20O2.Ir/c1-26(2)19-11-5-8-15-21(19)22-17(10-6-12-20(22)26)25-18-13-14-7-3-4-9-16(14)24-23(15)18;1-10(2,3)8(12)7-9(13)11(4,5)6;/h3-7,9-13H,1-2H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyCLXUQRGVSXSXQW-HXIBTQJOSA-N
XLogP8.06
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.04
LogP ≤ 58.06
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 164815121
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CID 164814935
CID 164814935
CID 162220643
CID 162220643
CID 164814322
CID 164814322
CID 164815462
CID 164815462
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CID 164814291
CID 164814287
CID 164814287
7,8-dimethyl-1H-acenaphthyleno[1,2-d]imidazol-1-ide;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
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Frequently Asked Questions

What is the IUPAC name of CID 164815199?
The IUPAC name of CID 164815199 (CID 164815199) is not available.
What is the SMILES notation for CID 164815199?
The canonical SMILES for CID 164815199 is CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.C[Si]1(C)c2cc[c-]c3c2-c2c(cccc21)Sc1cc2ccccc2nc1-3.[Ir].
What is the InChIKey of CID 164815199?
The InChIKey is CLXUQRGVSXSXQW-HXIBTQJOSA-N. The full InChI is InChI=1S/C23H16NSSi.C11H20O2.Ir/c1-26(2)19-11-5-8-15-21(19)22-17(10-6-12-20(22)26)25-18-13-14-7-3-4-9-16(14)24-23(15)18;1-10(2,3)8(12)7-9(13)11(4,5)6;/h3-7,9-13H,1-2H3;7,12H,1-6H3;/q-1;;/b;8-7-;.
What are the key properties of CID 164815199?
CID 164815199 has a molecular weight of 743.04 g/mol, XLogP of 8.06, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164815199 is sourced from PubChem (CID 164815199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).