CID 164815126

C36H40IrNO3Si- — CID 164815126

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.C[Si]1(C)c2c(ncc3ccccc23)-c2[c-]ccc3oc4cccc1c4c23.[Ir]
InChIInChI=1S/C23H16NOSi.C13H24O2.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;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-8,10-13H,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeySLILPODXUFLQMZ-DZTQYQPZSA-N
MW755.02 g/mol
LogP8.60
Rot. Bonds7

About CID 164815126

CID 164815126 (PubChem CID 164815126) has the molecular formula C36H40IrNO3Si- and a molecular weight of 755.02 g/mol.

Molecular Properties

Compound NameCID 164815126
PubChem CID164815126
Molecular FormulaC36H40IrNO3Si-
Molecular Weight755.02 g/mol
Exact Mass755.24
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.C[Si]1(C)c2c(ncc3ccccc23)-c2[c-]ccc3oc4cccc1c4c23.[Ir]
InChIInChI=1S/C23H16NOSi.C13H24O2.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;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-8,10-13H,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeySLILPODXUFLQMZ-DZTQYQPZSA-N
XLogP8.60
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.02
LogP ≤ 58.60
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 164814440
CID 164814440
CID 164814322
CID 164814322
CID 164814429
CID 164814429
CID 164815053
CID 164815053
CID 164814304
CID 164814304
CID 164748808
CID 164748808
CID 164814287
CID 164814287
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 164815034
CID 164815034
CID 164749181
CID 164749181
CID 164748804
CID 164748804
3-(3H-dibenzofuran-3-id-4-yl)-4-methanidylbenzo[f]quinolin-4-ium;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156677649

Frequently Asked Questions

What is the IUPAC name of CID 164815126?
The IUPAC name of CID 164815126 (CID 164815126) is not available.
What is the SMILES notation for CID 164815126?
The canonical SMILES for CID 164815126 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.C[Si]1(C)c2c(ncc3ccccc23)-c2[c-]ccc3oc4cccc1c4c23.[Ir].
What is the InChIKey of CID 164815126?
The InChIKey is SLILPODXUFLQMZ-DZTQYQPZSA-N. The full InChI is InChI=1S/C23H16NOSi.C13H24O2.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;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-8,10-13H,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 164815126?
CID 164815126 has a molecular weight of 755.02 g/mol, XLogP of 8.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164815126 is sourced from PubChem (CID 164815126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).