CID 164748292

C41H47IrN2O2Si- — CID 164748292

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.C[Si](C)(C)c1cccc2nc3c(cc12)N(c1ccccc1)c1cccc2cc[c-]c-3c12.[Ir]
InChIInChI=1S/C28H23N2Si.C13H24O2.Ir/c1-31(2,3)26-17-9-15-23-22(26)18-25-28(29-23)21-14-7-10-19-11-8-16-24(27(19)21)30(25)20-12-5-4-6-13-20;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-13,15-18H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyOHGKIBCQUPKECF-DZTQYQPZSA-N
MW820.14 g/mol
LogP11.05
Rot. Bonds9

About CID 164748292

CID 164748292 (PubChem CID 164748292) has the molecular formula C41H47IrN2O2Si- and a molecular weight of 820.14 g/mol.

Molecular Properties

Compound NameCID 164748292
PubChem CID164748292
Molecular FormulaC41H47IrN2O2Si-
Molecular Weight820.14 g/mol
Exact Mass820.30
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.C[Si](C)(C)c1cccc2nc3c(cc12)N(c1ccccc1)c1cccc2cc[c-]c-3c12.[Ir]
InChIInChI=1S/C28H23N2Si.C13H24O2.Ir/c1-31(2,3)26-17-9-15-23-22(26)18-25-28(29-23)21-14-7-10-19-11-8-16-24(27(19)21)30(25)20-12-5-4-6-13-20;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-13,15-18H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyOHGKIBCQUPKECF-DZTQYQPZSA-N
XLogP11.05
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.14
LogP ≤ 511.05
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 164748968
CID 164748968
CID 164748804
CID 164748804
CID 164815323
CID 164815323
CID 164749115
CID 164749115
CID 164748584
CID 164748584
CID 164814807
CID 164814807
CID 164814287
CID 164814287
CID 164749124
CID 164749124
CID 164748457
CID 164748457
CID 164748808
CID 164748808
CID 168730640
CID 168730640
CID 164815126
CID 164815126

Frequently Asked Questions

What is the IUPAC name of CID 164748292?
The IUPAC name of CID 164748292 (CID 164748292) is not available.
What is the SMILES notation for CID 164748292?
The canonical SMILES for CID 164748292 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.C[Si](C)(C)c1cccc2nc3c(cc12)N(c1ccccc1)c1cccc2cc[c-]c-3c12.[Ir].
What is the InChIKey of CID 164748292?
The InChIKey is OHGKIBCQUPKECF-DZTQYQPZSA-N. The full InChI is InChI=1S/C28H23N2Si.C13H24O2.Ir/c1-31(2,3)26-17-9-15-23-22(26)18-25-28(29-23)21-14-7-10-19-11-8-16-24(27(19)21)30(25)20-12-5-4-6-13-20;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-13,15-18H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 164748292?
CID 164748292 has a molecular weight of 820.14 g/mol, XLogP of 11.05, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164748292 is sourced from PubChem (CID 164748292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).