CID 164815053

C38H46IrNO2Si2- — CID 164815053

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.C[Si]1(C)c2cccc3c2-c2c1ccnc2-c1[c-]cc2ccccc2c1[Si]3(C)C.[Ir]
InChIInChI=1S/C25H22NSi2.C13H24O2.Ir/c1-27(2)19-10-7-11-20-22(19)23-21(27)14-15-26-24(23)18-13-12-16-8-5-6-9-17(16)25(18)28(20,3)4;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-12,14-15H,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyPVRNJGFZFPBVTJ-DZTQYQPZSA-N
MW797.18 g/mol
LogP7.51
Rot. Bonds7

About CID 164815053

CID 164815053 (PubChem CID 164815053) has the molecular formula C38H46IrNO2Si2- and a molecular weight of 797.18 g/mol.

Molecular Properties

Compound NameCID 164815053
PubChem CID164815053
Molecular FormulaC38H46IrNO2Si2-
Molecular Weight797.18 g/mol
Exact Mass797.27
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.C[Si]1(C)c2cccc3c2-c2c1ccnc2-c1[c-]cc2ccccc2c1[Si]3(C)C.[Ir]
InChIInChI=1S/C25H22NSi2.C13H24O2.Ir/c1-27(2)19-10-7-11-20-22(19)23-21(27)14-15-26-24(23)18-13-12-16-8-5-6-9-17(16)25(18)28(20,3)4;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-12,14-15H,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyPVRNJGFZFPBVTJ-DZTQYQPZSA-N
XLogP7.51
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.18
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 164748949
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CID 164815230
CID 164815230
CID 165170297
CID 165170297
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;bis(1-(1H-naphthalen-1-id-2-yl)benzo[g]isoquinoline)
CID 176724006
CID 164749045
CID 164749045
CID 164748577
CID 164748577
CID 164815034
CID 164815034
CID 164814304
CID 164814304
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;8-(2,2-dimethylpropyl)-12-(3H-naphthalen-3-id-2-yl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;iridium
CID 168816536

Frequently Asked Questions

What is the IUPAC name of CID 164815053?
The IUPAC name of CID 164815053 (CID 164815053) is not available.
What is the SMILES notation for CID 164815053?
The canonical SMILES for CID 164815053 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.C[Si]1(C)c2cccc3c2-c2c1ccnc2-c1[c-]cc2ccccc2c1[Si]3(C)C.[Ir].
What is the InChIKey of CID 164815053?
The InChIKey is PVRNJGFZFPBVTJ-DZTQYQPZSA-N. The full InChI is InChI=1S/C25H22NSi2.C13H24O2.Ir/c1-27(2)19-10-7-11-20-22(19)23-21(27)14-15-26-24(23)18-13-12-16-8-5-6-9-17(16)25(18)28(20,3)4;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-12,14-15H,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 164815053?
CID 164815053 has a molecular weight of 797.18 g/mol, XLogP of 7.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164815053 is sourced from PubChem (CID 164815053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).