CID 156655357

C22H12BIrN2Se2- — CID 156655357

IUPAC—
SMILES[Ir].[c-]1c(-c2cnccn2)cc2c3c1[Se]c1ccccc1B3c1ccccc1[Se]2
InChIInChI=1S/C22H12BN2Se2.Ir/c1-3-7-18-15(5-1)23-16-6-2-4-8-19(16)27-21-12-14(11-20(26-18)22(21)23)17-13-24-9-10-25-17;/h1-11,13H;/q-1;
InChIKeyFBZQXNBLSSFKEK-UHFFFAOYSA-N
MW665.30 g/mol
LogP-1.61
Rot. Bonds1

About CID 156655357

CID 156655357 (PubChem CID 156655357) has the molecular formula C22H12BIrN2Se2- and a molecular weight of 665.30 g/mol.

Molecular Properties

Compound NameCID 156655357
PubChem CID156655357
Molecular FormulaC22H12BIrN2Se2-
Molecular Weight665.30 g/mol
Exact Mass667.91
IUPAC Name—
SMILES[Ir].[c-]1c(-c2cnccn2)cc2c3c1[Se]c1ccccc1B3c1ccccc1[Se]2
InChIInChI=1S/C22H12BN2Se2.Ir/c1-3-7-18-15(5-1)23-16-6-2-4-8-19(16)27-21-12-14(11-20(26-18)22(21)23)17-13-24-9-10-25-17;/h1-11,13H;/q-1;
InChIKeyFBZQXNBLSSFKEK-UHFFFAOYSA-N
XLogP-1.61
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.30
LogP ≤ 5-1.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 156655357?
The IUPAC name of CID 156655357 (CID 156655357) is not available.
What is the SMILES notation for CID 156655357?
The canonical SMILES for CID 156655357 is [Ir].[c-]1c(-c2cnccn2)cc2c3c1[Se]c1ccccc1B3c1ccccc1[Se]2.
What is the InChIKey of CID 156655357?
The InChIKey is FBZQXNBLSSFKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12BN2Se2.Ir/c1-3-7-18-15(5-1)23-16-6-2-4-8-19(16)27-21-12-14(11-20(26-18)22(21)23)17-13-24-9-10-25-17;/h1-11,13H;/q-1;.
What are the key properties of CID 156655357?
CID 156655357 has a molecular weight of 665.30 g/mol, XLogP of -1.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156655357 is sourced from PubChem (CID 156655357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).