iridium(3+);bis(2-phenyl-5H-benzotriazol-5-ide);pyridine-2-carboxylate

C30H20IrN7O2 — CID 15976438

IUPACiridium(3+);bis(2-phenyl-5H-benzotriazol-5-ide);pyridine-2-carboxylate
SMILESO=C([O-])c1ccccn1.[Ir+3].[c-]1ccc2nn(-c3ccccc3)nc2c1.[c-]1ccc2nn(-c3ccccc3)nc2c1
InChIInChI=1S/2C12H8N3.C6H5NO2.Ir/c2*1-2-6-10(7-3-1)15-13-11-8-4-5-9-12(11)14-15;8-6(9)5-3-1-2-4-7-5;/h2*1-4,6-9H;1-4H,(H,8,9);/q2*-1;;+3/p-1
InChIKeyAMBFPYFKCQYQKP-UHFFFAOYSA-M
MW702.75 g/mol
LogP3.88
Rot. Bonds3

About iridium(3+);bis(2-phenyl-5H-benzotriazol-5-ide);pyridine-2-carboxylate

iridium(3+);bis(2-phenyl-5H-benzotriazol-5-ide);pyridine-2-carboxylate (PubChem CID 15976438) has the molecular formula C30H20IrN7O2 and a molecular weight of 702.75 g/mol. Its IUPAC name is iridium(3+);bis(2-phenyl-5H-benzotriazol-5-ide);pyridine-2-carboxylate.

Molecular Properties

Compound Nameiridium(3+);bis(2-phenyl-5H-benzotriazol-5-ide);pyridine-2-carboxylate
PubChem CID15976438
Molecular FormulaC30H20IrN7O2
Molecular Weight702.75 g/mol
Exact Mass703.13
IUPAC Nameiridium(3+);bis(2-phenyl-5H-benzotriazol-5-ide);pyridine-2-carboxylate
SMILESO=C([O-])c1ccccn1.[Ir+3].[c-]1ccc2nn(-c3ccccc3)nc2c1.[c-]1ccc2nn(-c3ccccc3)nc2c1
InChIInChI=1S/2C12H8N3.C6H5NO2.Ir/c2*1-2-6-10(7-3-1)15-13-11-8-4-5-9-12(11)14-15;8-6(9)5-3-1-2-4-7-5;/h2*1-4,6-9H;1-4H,(H,8,9);/q2*-1;;+3/p-1
InChIKeyAMBFPYFKCQYQKP-UHFFFAOYSA-M
XLogP3.88
TPSA114.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.75
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 iridium(3+);bis(2-phenyl-5H-benzotriazol-5-ide);pyridine-2-carboxylate?
The IUPAC name of iridium(3+);bis(2-phenyl-5H-benzotriazol-5-ide);pyridine-2-carboxylate (CID 15976438) is iridium(3+);bis(2-phenyl-5H-benzotriazol-5-ide);pyridine-2-carboxylate.
What is the SMILES notation for iridium(3+);bis(2-phenyl-5H-benzotriazol-5-ide);pyridine-2-carboxylate?
The canonical SMILES for iridium(3+);bis(2-phenyl-5H-benzotriazol-5-ide);pyridine-2-carboxylate is O=C([O-])c1ccccn1.[Ir+3].[c-]1ccc2nn(-c3ccccc3)nc2c1.[c-]1ccc2nn(-c3ccccc3)nc2c1.
What is the InChIKey of iridium(3+);bis(2-phenyl-5H-benzotriazol-5-ide);pyridine-2-carboxylate?
The InChIKey is AMBFPYFKCQYQKP-UHFFFAOYSA-M. The full InChI is InChI=1S/2C12H8N3.C6H5NO2.Ir/c2*1-2-6-10(7-3-1)15-13-11-8-4-5-9-12(11)14-15;8-6(9)5-3-1-2-4-7-5;/h2*1-4,6-9H;1-4H,(H,8,9);/q2*-1;;+3/p-1.
What are the key properties of iridium(3+);bis(2-phenyl-5H-benzotriazol-5-ide);pyridine-2-carboxylate?
iridium(3+);bis(2-phenyl-5H-benzotriazol-5-ide);pyridine-2-carboxylate has a molecular weight of 702.75 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);bis(2-phenyl-5H-benzotriazol-5-ide);pyridine-2-carboxylate is sourced from PubChem (CID 15976438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).