CID 164815034

C40H50IrNO2Si2- — CID 164815034

IUPAC—
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.C[Si]1(C)c2cc[c-]c3c2-c2c1cccc2[Si](C)(C)c1c-3ncc2ccccc12.[Ir]
InChIInChI=1S/C25H22NSi2.C15H28O2.Ir/c1-27(2)19-12-7-11-18-22(19)23-20(27)13-8-14-21(23)28(3,4)25-17-10-6-5-9-16(17)15-26-24(18)25;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h5-10,12-15H,1-4H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyKVQLCGPMYYMKOY-SWPBDETKSA-N
MW825.23 g/mol
LogP8.29
Rot. Bonds7

About CID 164815034

CID 164815034 (PubChem CID 164815034) has the molecular formula C40H50IrNO2Si2- and a molecular weight of 825.23 g/mol.

Molecular Properties

Compound NameCID 164815034
PubChem CID164815034
Molecular FormulaC40H50IrNO2Si2-
Molecular Weight825.23 g/mol
Exact Mass825.30
IUPAC Name—
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.C[Si]1(C)c2cc[c-]c3c2-c2c1cccc2[Si](C)(C)c1c-3ncc2ccccc12.[Ir]
InChIInChI=1S/C25H22NSi2.C15H28O2.Ir/c1-27(2)19-12-7-11-18-22(19)23-20(27)13-8-14-21(23)28(3,4)25-17-10-6-5-9-16(17)15-26-24(18)25;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h5-10,12-15H,1-4H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyKVQLCGPMYYMKOY-SWPBDETKSA-N
XLogP8.29
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.23
LogP ≤ 58.29
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

CID 164814322
CID 164814322
CID 164815199
CID 164815199
CID 164815121
CID 164815121
CID 164815126
CID 164815126
CID 164815303
CID 164815303
CID 164814880
CID 164814880
CID 164815434
CID 164815434
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;13-(2H-naphthalen-2-id-1-yl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
CID 168816446
4-(3H-dibenzofuran-3-id-4-yl)-10-(2-methylpropyl)benzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 162693290
CID 164815053
CID 164815053
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;8-[10-(2-methylpropyl)benzo[h]quinazolin-4-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 162692733
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;2-methyl-8-(2-propan-2-ylbenzo[h]quinazolin-4-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 162692932

Frequently Asked Questions

What is the IUPAC name of CID 164815034?
The IUPAC name of CID 164815034 (CID 164815034) is not available.
What is the SMILES notation for CID 164815034?
The canonical SMILES for CID 164815034 is CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.C[Si]1(C)c2cc[c-]c3c2-c2c1cccc2[Si](C)(C)c1c-3ncc2ccccc12.[Ir].
What is the InChIKey of CID 164815034?
The InChIKey is KVQLCGPMYYMKOY-SWPBDETKSA-N. The full InChI is InChI=1S/C25H22NSi2.C15H28O2.Ir/c1-27(2)19-12-7-11-18-22(19)23-20(27)13-8-14-21(23)28(3,4)25-17-10-6-5-9-16(17)15-26-24(18)25;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h5-10,12-15H,1-4H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;.
What are the key properties of CID 164815034?
CID 164815034 has a molecular weight of 825.23 g/mol, XLogP of 8.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164815034 is sourced from PubChem (CID 164815034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).