CID 164815121

C28H24IrNO2SSi- — CID 164815121

IUPAC—
SMILESCC(=O)/C=C(/C)O.C[Si]1(C)c2cc[c-]c3c2-c2c(cccc21)Sc1c-3ncc2ccccc12.[Ir]
InChIInChI=1S/C23H16NSSi.C5H8O2.Ir/c1-26(2)18-11-5-9-16-20(18)21-17(10-6-12-19(21)26)25-23-15-8-4-3-7-14(15)13-24-22(16)23;1-4(6)3-5(2)7;/h3-8,10-13H,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyPFDWAVTVABSZAH-LWFKIUJUSA-N
MW658.88 g/mol
LogP6.00
Rot. Bonds1

About CID 164815121

CID 164815121 (PubChem CID 164815121) has the molecular formula C28H24IrNO2SSi- and a molecular weight of 658.88 g/mol.

Molecular Properties

Compound NameCID 164815121
PubChem CID164815121
Molecular FormulaC28H24IrNO2SSi-
Molecular Weight658.88 g/mol
Exact Mass659.09
IUPAC Name—
SMILESCC(=O)/C=C(/C)O.C[Si]1(C)c2cc[c-]c3c2-c2c(cccc21)Sc1c-3ncc2ccccc12.[Ir]
InChIInChI=1S/C23H16NSSi.C5H8O2.Ir/c1-26(2)18-11-5-9-16-20(18)21-17(10-6-12-19(21)26)25-23-15-8-4-3-7-14(15)13-24-22(16)23;1-4(6)3-5(2)7;/h3-8,10-13H,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyPFDWAVTVABSZAH-LWFKIUJUSA-N
XLogP6.00
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.88
LogP ≤ 56.00
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

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CID 164815148
(Z)-4-hydroxypent-3-en-2-one;iridium;3-(2H-naphthalen-2-id-1-yl)phenanthro[9,10-c]pyridine
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CID 164814322
CID 164814322
4-hydroxypent-3-en-2-one;iridium;2-(2H-naphthalen-2-id-1-yl)quinoline
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CID 164815303
CID 164815303
(Z)-4-hydroxypent-3-en-2-one;iridium;3-(6,7,8,9-tetrahydro-3H-dibenzothiophen-3-id-4-yl)isoquinoline
CID 162453506
CID 164815167
CID 164815167
CID 164815126
CID 164815126

Frequently Asked Questions

What is the IUPAC name of CID 164815121?
The IUPAC name of CID 164815121 (CID 164815121) is not available.
What is the SMILES notation for CID 164815121?
The canonical SMILES for CID 164815121 is CC(=O)/C=C(/C)O.C[Si]1(C)c2cc[c-]c3c2-c2c(cccc21)Sc1c-3ncc2ccccc12.[Ir].
What is the InChIKey of CID 164815121?
The InChIKey is PFDWAVTVABSZAH-LWFKIUJUSA-N. The full InChI is InChI=1S/C23H16NSSi.C5H8O2.Ir/c1-26(2)18-11-5-9-16-20(18)21-17(10-6-12-19(21)26)25-23-15-8-4-3-7-14(15)13-24-22(16)23;1-4(6)3-5(2)7;/h3-8,10-13H,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of CID 164815121?
CID 164815121 has a molecular weight of 658.88 g/mol, XLogP of 6.00, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164815121 is sourced from PubChem (CID 164815121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).