CID 156655631

C35H21BIrN4O2-2 — CID 156655631

IUPAC—
SMILES[Ir].[c-]1c(-c2ccccn2)cc2c3c1Oc1ccccc1B3c1ccccc1O2.c1ccc(-c2nc3ccccc3[n-]2)nc1
InChIInChI=1S/C23H13BNO2.C12H8N3.Ir/c1-3-10-19-16(7-1)24-17-8-2-4-11-20(17)27-22-14-15(13-21(26-19)23(22)24)18-9-5-6-12-25-18;1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11;/h1-13H;1-8H;/q2*-1;
InChIKeyXFBRHAOQYRGNIC-UHFFFAOYSA-N
MW732.61 g/mol
LogP5.53
Rot. Bonds2

About CID 156655631

CID 156655631 (PubChem CID 156655631) has the molecular formula C35H21BIrN4O2-2 and a molecular weight of 732.61 g/mol.

Molecular Properties

Compound NameCID 156655631
PubChem CID156655631
Molecular FormulaC35H21BIrN4O2-2
Molecular Weight732.61 g/mol
Exact Mass733.14
IUPAC Name—
SMILES[Ir].[c-]1c(-c2ccccn2)cc2c3c1Oc1ccccc1B3c1ccccc1O2.c1ccc(-c2nc3ccccc3[n-]2)nc1
InChIInChI=1S/C23H13BNO2.C12H8N3.Ir/c1-3-10-19-16(7-1)24-17-8-2-4-11-20(17)27-22-14-15(13-21(26-19)23(22)24)18-9-5-6-12-25-18;1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11;/h1-13H;1-8H;/q2*-1;
InChIKeyXFBRHAOQYRGNIC-UHFFFAOYSA-N
XLogP5.53
TPSA71.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.61
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 156655631?
The IUPAC name of CID 156655631 (CID 156655631) is not available.
What is the SMILES notation for CID 156655631?
The canonical SMILES for CID 156655631 is [Ir].[c-]1c(-c2ccccn2)cc2c3c1Oc1ccccc1B3c1ccccc1O2.c1ccc(-c2nc3ccccc3[n-]2)nc1.
What is the InChIKey of CID 156655631?
The InChIKey is XFBRHAOQYRGNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13BNO2.C12H8N3.Ir/c1-3-10-19-16(7-1)24-17-8-2-4-11-20(17)27-22-14-15(13-21(26-19)23(22)24)18-9-5-6-12-25-18;1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11;/h1-13H;1-8H;/q2*-1;.
What are the key properties of CID 156655631?
CID 156655631 has a molecular weight of 732.61 g/mol, XLogP of 5.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156655631 is sourced from PubChem (CID 156655631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).