CID 164814322

C34H36IrNO3Si- — CID 164814322

IUPAC—
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.C[Si]1(C)c2c(ncc3ccccc23)-c2[c-]ccc3oc4cccc1c4c23.[Ir]
InChIInChI=1S/C23H16NOSi.C11H20O2.Ir/c1-26(2)19-12-6-11-18-21(19)20-16(9-5-10-17(20)25-18)22-23(26)15-8-4-3-7-14(15)13-24-22;1-10(2,3)8(12)7-9(13)11(4,5)6;/h3-8,10-13H,1-2H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyVIWMSLVWMLAWQL-HXIBTQJOSA-N
MW726.97 g/mol
LogP7.82
Rot. Bonds1

About CID 164814322

CID 164814322 (PubChem CID 164814322) has the molecular formula C34H36IrNO3Si- and a molecular weight of 726.97 g/mol.

Molecular Properties

Compound NameCID 164814322
PubChem CID164814322
Molecular FormulaC34H36IrNO3Si-
Molecular Weight726.97 g/mol
Exact Mass727.21
IUPAC Name—
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.C[Si]1(C)c2c(ncc3ccccc23)-c2[c-]ccc3oc4cccc1c4c23.[Ir]
InChIInChI=1S/C23H16NOSi.C11H20O2.Ir/c1-26(2)19-12-6-11-18-21(19)20-16(9-5-10-17(20)25-18)22-23(26)15-8-4-3-7-14(15)13-24-22;1-10(2,3)8(12)7-9(13)11(4,5)6;/h3-8,10-13H,1-2H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyVIWMSLVWMLAWQL-HXIBTQJOSA-N
XLogP7.82
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.97
LogP ≤ 57.82
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 164815126
CID 164815126
CID 164815034
CID 164815034
16,16-dimethyl-24-oxa-7-aza-16-silahexacyclo[19.2.1.05,23.06,15.09,14.017,22]tetracosa-1,3,5(23),6(15),7,9,11,13,17,19,21-undecaene
CID 164814323
CID 164814440
CID 164814440
4-fluoro-3-phenylisoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 58281778
CID 164814291
CID 164814291
CID 164815199
CID 164815199
CID 164815434
CID 164815434
(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]benzofuro[2,3-c]quinoline
CID 167354464
CID 164815303
CID 164815303
CID 164814859
CID 164814859
CID 164814429
CID 164814429

Frequently Asked Questions

What is the IUPAC name of CID 164814322?
The IUPAC name of CID 164814322 (CID 164814322) is not available.
What is the SMILES notation for CID 164814322?
The canonical SMILES for CID 164814322 is CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.C[Si]1(C)c2c(ncc3ccccc23)-c2[c-]ccc3oc4cccc1c4c23.[Ir].
What is the InChIKey of CID 164814322?
The InChIKey is VIWMSLVWMLAWQL-HXIBTQJOSA-N. The full InChI is InChI=1S/C23H16NOSi.C11H20O2.Ir/c1-26(2)19-12-6-11-18-21(19)20-16(9-5-10-17(20)25-18)22-23(26)15-8-4-3-7-14(15)13-24-22;1-10(2,3)8(12)7-9(13)11(4,5)6;/h3-8,10-13H,1-2H3;7,12H,1-6H3;/q-1;;/b;8-7-;.
What are the key properties of CID 164814322?
CID 164814322 has a molecular weight of 726.97 g/mol, XLogP of 7.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164814322 is sourced from PubChem (CID 164814322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).