CID 156655431

C22H12IrN2OPSe2- — CID 156655431

IUPAC—
SMILESO=P12c3ccccc3[Se]c3[c-]c(-c4cnccn4)cc(c31)[Se]c1ccccc12.[Ir]
InChIInChI=1S/C22H12N2OPSe2.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;
InChIKeyIGUYCRRACORADS-UHFFFAOYSA-N
MW701.46 g/mol
LogP-0.48
Rot. Bonds1

About CID 156655431

CID 156655431 (PubChem CID 156655431) has the molecular formula C22H12IrN2OPSe2- and a molecular weight of 701.46 g/mol.

Molecular Properties

Compound NameCID 156655431
PubChem CID156655431
Molecular FormulaC22H12IrN2OPSe2-
Molecular Weight701.46 g/mol
Exact Mass703.87
IUPAC Name—
SMILESO=P12c3ccccc3[Se]c3[c-]c(-c4cnccn4)cc(c31)[Se]c1ccccc12.[Ir]
InChIInChI=1S/C22H12N2OPSe2.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;
InChIKeyIGUYCRRACORADS-UHFFFAOYSA-N
XLogP-0.48
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.46
LogP ≤ 5-0.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 156655285
CID 156655285
CID 156655308
CID 156655308
CID 156655316
CID 156655316
CID 156655335
CID 156655335
CID 156655357
CID 156655357
CID 156655435
CID 156655435
CID 156655445
CID 156655445
CID 156655513
CID 156655513
CID 156655540
CID 156655540
CID 156655541
CID 156655541
CID 156655546
CID 156655546
CID 156655551
CID 156655551

Frequently Asked Questions

What is the IUPAC name of CID 156655431?
The IUPAC name of CID 156655431 (CID 156655431) is not available.
What is the SMILES notation for CID 156655431?
The canonical SMILES for CID 156655431 is O=P12c3ccccc3[Se]c3[c-]c(-c4cnccn4)cc(c31)[Se]c1ccccc12.[Ir].
What is the InChIKey of CID 156655431?
The InChIKey is IGUYCRRACORADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12N2OPSe2.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 156655431?
CID 156655431 has a molecular weight of 701.46 g/mol, XLogP of -0.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156655431 is sourced from PubChem (CID 156655431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).