CID 156655546

C22H12IrN2PSSe2- — CID 156655546

IUPAC—
SMILESS=P12c3ccccc3[Se]c3[c-]c(-c4cnccn4)cc(c31)[Se]c1ccccc12.[Ir]
InChIInChI=1S/C22H12N2PSSe2.Ir/c26-25-16-5-1-3-7-18(16)27-20-11-14(15-13-23-9-10-24-15)12-21(22(20)25)28-19-8-4-2-6-17(19)25;/h1-11,13H;/q-1;
InChIKeyAHWIEZLMLYBPCZ-UHFFFAOYSA-N
MW717.53 g/mol
LogP-0.37
Rot. Bonds1

About CID 156655546

CID 156655546 (PubChem CID 156655546) has the molecular formula C22H12IrN2PSSe2- and a molecular weight of 717.53 g/mol.

Molecular Properties

Compound NameCID 156655546
PubChem CID156655546
Molecular FormulaC22H12IrN2PSSe2-
Molecular Weight717.53 g/mol
Exact Mass719.84
IUPAC Name—
SMILESS=P12c3ccccc3[Se]c3[c-]c(-c4cnccn4)cc(c31)[Se]c1ccccc12.[Ir]
InChIInChI=1S/C22H12N2PSSe2.Ir/c26-25-16-5-1-3-7-18(16)27-20-11-14(15-13-23-9-10-24-15)12-21(22(20)25)28-19-8-4-2-6-17(19)25;/h1-11,13H;/q-1;
InChIKeyAHWIEZLMLYBPCZ-UHFFFAOYSA-N
XLogP-0.37
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500717.53
LogP ≤ 5-0.37
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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Frequently Asked Questions

What is the IUPAC name of CID 156655546?
The IUPAC name of CID 156655546 (CID 156655546) is not available.
What is the SMILES notation for CID 156655546?
The canonical SMILES for CID 156655546 is S=P12c3ccccc3[Se]c3[c-]c(-c4cnccn4)cc(c31)[Se]c1ccccc12.[Ir].
What is the InChIKey of CID 156655546?
The InChIKey is AHWIEZLMLYBPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12N2PSSe2.Ir/c26-25-16-5-1-3-7-18(16)27-20-11-14(15-13-23-9-10-24-15)12-21(22(20)25)28-19-8-4-2-6-17(19)25;/h1-11,13H;/q-1;.
What are the key properties of CID 156655546?
CID 156655546 has a molecular weight of 717.53 g/mol, XLogP of -0.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156655546 is sourced from PubChem (CID 156655546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).