CID 164814287

C36H40IrNO2SSi- — CID 164814287

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.C[Si]1(C)c2cc3ccccc3nc2-c2[c-]ccc3sc4cccc1c4c23.[Ir]
InChIInChI=1S/C23H16NSSi.C13H24O2.Ir/c1-26(2)19-12-6-11-18-22(19)21-15(8-5-10-17(21)25-18)23-20(26)13-14-7-3-4-9-16(14)24-23;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-7,9-13H,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyHKYVXQXEHJMMRA-DZTQYQPZSA-N
MW771.09 g/mol
LogP9.07
Rot. Bonds7

About CID 164814287

CID 164814287 (PubChem CID 164814287) has the molecular formula C36H40IrNO2SSi- and a molecular weight of 771.09 g/mol.

Molecular Properties

Compound NameCID 164814287
PubChem CID164814287
Molecular FormulaC36H40IrNO2SSi-
Molecular Weight771.09 g/mol
Exact Mass771.22
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.C[Si]1(C)c2cc3ccccc3nc2-c2[c-]ccc3sc4cccc1c4c23.[Ir]
InChIInChI=1S/C23H16NSSi.C13H24O2.Ir/c1-26(2)19-12-6-11-18-22(19)21-15(8-5-10-17(21)25-18)23-20(26)13-14-7-3-4-9-16(14)24-23;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-7,9-13H,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyHKYVXQXEHJMMRA-DZTQYQPZSA-N
XLogP9.07
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.09
LogP ≤ 59.07
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 164748292
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CID 164748584
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CID 164815323
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CID 164749124
CID 164749124
CID 164814853
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Frequently Asked Questions

What is the IUPAC name of CID 164814287?
The IUPAC name of CID 164814287 (CID 164814287) is not available.
What is the SMILES notation for CID 164814287?
The canonical SMILES for CID 164814287 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.C[Si]1(C)c2cc3ccccc3nc2-c2[c-]ccc3sc4cccc1c4c23.[Ir].
What is the InChIKey of CID 164814287?
The InChIKey is HKYVXQXEHJMMRA-DZTQYQPZSA-N. The full InChI is InChI=1S/C23H16NSSi.C13H24O2.Ir/c1-26(2)19-12-6-11-18-22(19)21-15(8-5-10-17(21)25-18)23-20(26)13-14-7-3-4-9-16(14)24-23;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-7,9-13H,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 164814287?
CID 164814287 has a molecular weight of 771.09 g/mol, XLogP of 9.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164814287 is sourced from PubChem (CID 164814287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).