CID 156655513

C22H12IrN2OPS2- — CID 156655513

IUPAC—
SMILESO=P12c3ccccc3Sc3[c-]c(-c4cnccn4)cc(c31)Sc1ccccc12.[Ir]
InChIInChI=1S/C22H12N2OPS2.Ir/c25-26-16-5-1-3-7-18(16)27-20-11-14(15-13-23-9-10-24-15)12-21(22(20)26)28-19-8-4-2-6-17(19)26;/h1-11,13H;/q-1;
InChIKeyOYXWAQAPFZCLQC-UHFFFAOYSA-N
MW607.68 g/mol
LogP4.51
Rot. Bonds1

About CID 156655513

CID 156655513 (PubChem CID 156655513) has the molecular formula C22H12IrN2OPS2- and a molecular weight of 607.68 g/mol.

Molecular Properties

Compound NameCID 156655513
PubChem CID156655513
Molecular FormulaC22H12IrN2OPS2-
Molecular Weight607.68 g/mol
Exact Mass607.98
IUPAC Name—
SMILESO=P12c3ccccc3Sc3[c-]c(-c4cnccn4)cc(c31)Sc1ccccc12.[Ir]
InChIInChI=1S/C22H12N2OPS2.Ir/c25-26-16-5-1-3-7-18(16)27-20-11-14(15-13-23-9-10-24-15)12-21(22(20)26)28-19-8-4-2-6-17(19)26;/h1-11,13H;/q-1;
InChIKeyOYXWAQAPFZCLQC-UHFFFAOYSA-N
XLogP4.51
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.68
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 156655513?
The IUPAC name of CID 156655513 (CID 156655513) is not available.
What is the SMILES notation for CID 156655513?
The canonical SMILES for CID 156655513 is O=P12c3ccccc3Sc3[c-]c(-c4cnccn4)cc(c31)Sc1ccccc12.[Ir].
What is the InChIKey of CID 156655513?
The InChIKey is OYXWAQAPFZCLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12N2OPS2.Ir/c25-26-16-5-1-3-7-18(16)27-20-11-14(15-13-23-9-10-24-15)12-21(22(20)26)28-19-8-4-2-6-17(19)26;/h1-11,13H;/q-1;.
What are the key properties of CID 156655513?
CID 156655513 has a molecular weight of 607.68 g/mol, XLogP of 4.51, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156655513 is sourced from PubChem (CID 156655513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).