CID 153447016

C32H20IrN4O-2 — CID 153447016

IUPAC—
SMILES[Ir].[c-]1cc2ccccc2c2c1-c1nc3ccccc3cc1OC2.c1ccc(-c2nc3ccccc3[n-]2)nc1
InChIInChI=1S/C20H12NO.C12H8N3.Ir/c1-3-7-15-13(5-1)9-10-16-17(15)12-22-19-11-14-6-2-4-8-18(14)21-20(16)19;1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11;/h1-9,11H,12H2;1-8H;/q2*-1;
InChIKeyBQTSFIYCNJITJJ-UHFFFAOYSA-N
MW668.76 g/mol
LogP7.00
Rot. Bonds1

About CID 153447016

CID 153447016 (PubChem CID 153447016) has the molecular formula C32H20IrN4O-2 and a molecular weight of 668.76 g/mol.

Molecular Properties

Compound NameCID 153447016
PubChem CID153447016
Molecular FormulaC32H20IrN4O-2
Molecular Weight668.76 g/mol
Exact Mass669.13
IUPAC Name—
SMILES[Ir].[c-]1cc2ccccc2c2c1-c1nc3ccccc3cc1OC2.c1ccc(-c2nc3ccccc3[n-]2)nc1
InChIInChI=1S/C20H12NO.C12H8N3.Ir/c1-3-7-15-13(5-1)9-10-16-17(15)12-22-19-11-14-6-2-4-8-18(14)21-20(16)19;1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11;/h1-9,11H,12H2;1-8H;/q2*-1;
InChIKeyBQTSFIYCNJITJJ-UHFFFAOYSA-N
XLogP7.00
TPSA62.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.76
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 153447016?
The IUPAC name of CID 153447016 (CID 153447016) is not available.
What is the SMILES notation for CID 153447016?
The canonical SMILES for CID 153447016 is [Ir].[c-]1cc2ccccc2c2c1-c1nc3ccccc3cc1OC2.c1ccc(-c2nc3ccccc3[n-]2)nc1.
What is the InChIKey of CID 153447016?
The InChIKey is BQTSFIYCNJITJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12NO.C12H8N3.Ir/c1-3-7-15-13(5-1)9-10-16-17(15)12-22-19-11-14-6-2-4-8-18(14)21-20(16)19;1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11;/h1-9,11H,12H2;1-8H;/q2*-1;.
What are the key properties of CID 153447016?
CID 153447016 has a molecular weight of 668.76 g/mol, XLogP of 7.00, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153447016 is sourced from PubChem (CID 153447016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).