CID 59517860

C20H17IrNO2S- — CID 59517860

IUPAC—
SMILESCC(=O)/C=C(\O)C[CH]Cc1cccc(-c2[c-]c3ccccc3s2)n1.[Ir]
InChIInChI=1S/C20H17NO2S.Ir/c1-14(22)12-17(23)9-4-7-16-8-5-10-18(21-16)20-13-15-6-2-3-11-19(15)24-20;/h2-6,8,10-12,23H,7,9H2,1H3;/q-1;/b17-12-;
InChIKeyUDMRXRGSPRGNPX-HBPAQXCTSA-N
MW527.65 g/mol
LogP4.93
Rot. Bonds6

About CID 59517860

CID 59517860 (PubChem CID 59517860) has the molecular formula C20H17IrNO2S- and a molecular weight of 527.65 g/mol.

Molecular Properties

Compound NameCID 59517860
PubChem CID59517860
Molecular FormulaC20H17IrNO2S-
Molecular Weight527.65 g/mol
Exact Mass528.06
IUPAC Name—
SMILESCC(=O)/C=C(\O)C[CH]Cc1cccc(-c2[c-]c3ccccc3s2)n1.[Ir]
InChIInChI=1S/C20H17NO2S.Ir/c1-14(22)12-17(23)9-4-7-16-8-5-10-18(21-16)20-13-15-6-2-3-11-19(15)24-20;/h2-6,8,10-12,23H,7,9H2,1H3;/q-1;/b17-12-;
InChIKeyUDMRXRGSPRGNPX-HBPAQXCTSA-N
XLogP4.93
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.65
LogP ≤ 54.93
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 59517860?
The IUPAC name of CID 59517860 (CID 59517860) is not available.
What is the SMILES notation for CID 59517860?
The canonical SMILES for CID 59517860 is CC(=O)/C=C(\O)C[CH]Cc1cccc(-c2[c-]c3ccccc3s2)n1.[Ir].
What is the InChIKey of CID 59517860?
The InChIKey is UDMRXRGSPRGNPX-HBPAQXCTSA-N. The full InChI is InChI=1S/C20H17NO2S.Ir/c1-14(22)12-17(23)9-4-7-16-8-5-10-18(21-16)20-13-15-6-2-3-11-19(15)24-20;/h2-6,8,10-12,23H,7,9H2,1H3;/q-1;/b17-12-;.
What are the key properties of CID 59517860?
CID 59517860 has a molecular weight of 527.65 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59517860 is sourced from PubChem (CID 59517860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).