CID 164815434

C36H42IrNO2SSi- — CID 164815434

IUPAC—
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.C[Si]1(C)c2cc3ccccc3nc2-c2[c-]ccc3c2-c2c1cccc2S3(C)C.[Ir]
InChIInChI=1S/C25H22NSSi.C11H20O2.Ir/c1-27(2)19-12-7-10-17-23(19)24-20(27)13-8-14-21(24)28(3,4)22-15-16-9-5-6-11-18(16)26-25(17)22;1-10(2,3)8(12)7-9(13)11(4,5)6;/h5-9,11-15H,1-4H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyDUDPFLWMGCZADO-HXIBTQJOSA-N
MW773.11 g/mol
LogP8.39
Rot. Bonds1

About CID 164815434

CID 164815434 (PubChem CID 164815434) has the molecular formula C36H42IrNO2SSi- and a molecular weight of 773.11 g/mol.

Molecular Properties

Compound NameCID 164815434
PubChem CID164815434
Molecular FormulaC36H42IrNO2SSi-
Molecular Weight773.11 g/mol
Exact Mass773.23
IUPAC Name—
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.C[Si]1(C)c2cc3ccccc3nc2-c2[c-]ccc3c2-c2c1cccc2S3(C)C.[Ir]
InChIInChI=1S/C25H22NSSi.C11H20O2.Ir/c1-27(2)19-12-7-10-17-23(19)24-20(27)13-8-14-21(24)28(3,4)22-15-16-9-5-6-11-18(16)26-25(17)22;1-10(2,3)8(12)7-9(13)11(4,5)6;/h5-9,11-15H,1-4H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyDUDPFLWMGCZADO-HXIBTQJOSA-N
XLogP8.39
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.11
LogP ≤ 58.39
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 164815034
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CID 164814287
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CID 164814322
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CID 164814935
CID 165170279
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CID 164814291
CID 164814291
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-methyl-2-(2,3,4-trimethylbenzene-6-id-1-yl)quinoline
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Frequently Asked Questions

What is the IUPAC name of CID 164815434?
The IUPAC name of CID 164815434 (CID 164815434) is not available.
What is the SMILES notation for CID 164815434?
The canonical SMILES for CID 164815434 is CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.C[Si]1(C)c2cc3ccccc3nc2-c2[c-]ccc3c2-c2c1cccc2S3(C)C.[Ir].
What is the InChIKey of CID 164815434?
The InChIKey is DUDPFLWMGCZADO-HXIBTQJOSA-N. The full InChI is InChI=1S/C25H22NSSi.C11H20O2.Ir/c1-27(2)19-12-7-10-17-23(19)24-20(27)13-8-14-21(24)28(3,4)22-15-16-9-5-6-11-18(16)26-25(17)22;1-10(2,3)8(12)7-9(13)11(4,5)6;/h5-9,11-15H,1-4H3;7,12H,1-6H3;/q-1;;/b;8-7-;.
What are the key properties of CID 164815434?
CID 164815434 has a molecular weight of 773.11 g/mol, XLogP of 8.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164815434 is sourced from PubChem (CID 164815434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).