CID 59358548

C42H23IrN4O2- — CID 59358548

IUPAC—
SMILES[Ir].[c-]1cccc2c3nc(-c4cccc(-n5c6ccccc6c6cc(-c7ccc8oc9ccccc9c8c7)ccc65)c4)oc3c3ccnn3c12
InChIInChI=1S/C42H23N4O2.Ir/c1-4-13-34-29(10-1)32-23-25(26-17-19-39-33(24-26)30-11-3-6-15-38(30)47-39)16-18-35(32)45(34)28-9-7-8-27(22-28)42-44-40-31-12-2-5-14-36(31)46-37(20-21-43-46)41(40)48-42;/h1-13,15-24H;/q-1;
InChIKeyCUKKBDZBIHLUDI-UHFFFAOYSA-N
MW807.89 g/mol
LogP10.76
Rot. Bonds3

About CID 59358548

CID 59358548 (PubChem CID 59358548) has the molecular formula C42H23IrN4O2- and a molecular weight of 807.89 g/mol.

Molecular Properties

Compound NameCID 59358548
PubChem CID59358548
Molecular FormulaC42H23IrN4O2-
Molecular Weight807.89 g/mol
Exact Mass808.15
IUPAC Name—
SMILES[Ir].[c-]1cccc2c3nc(-c4cccc(-n5c6ccccc6c6cc(-c7ccc8oc9ccccc9c8c7)ccc65)c4)oc3c3ccnn3c12
InChIInChI=1S/C42H23N4O2.Ir/c1-4-13-34-29(10-1)32-23-25(26-17-19-39-33(24-26)30-11-3-6-15-38(30)47-39)16-18-35(32)45(34)28-9-7-8-27(22-28)42-44-40-31-12-2-5-14-36(31)46-37(20-21-43-46)41(40)48-42;/h1-13,15-24H;/q-1;
InChIKeyCUKKBDZBIHLUDI-UHFFFAOYSA-N
XLogP10.76
TPSA61.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.89
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 59358548?
The IUPAC name of CID 59358548 (CID 59358548) is not available.
What is the SMILES notation for CID 59358548?
The canonical SMILES for CID 59358548 is [Ir].[c-]1cccc2c3nc(-c4cccc(-n5c6ccccc6c6cc(-c7ccc8oc9ccccc9c8c7)ccc65)c4)oc3c3ccnn3c12.
What is the InChIKey of CID 59358548?
The InChIKey is CUKKBDZBIHLUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H23N4O2.Ir/c1-4-13-34-29(10-1)32-23-25(26-17-19-39-33(24-26)30-11-3-6-15-38(30)47-39)16-18-35(32)45(34)28-9-7-8-27(22-28)42-44-40-31-12-2-5-14-36(31)46-37(20-21-43-46)41(40)48-42;/h1-13,15-24H;/q-1;.
What are the key properties of CID 59358548?
CID 59358548 has a molecular weight of 807.89 g/mol, XLogP of 10.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59358548 is sourced from PubChem (CID 59358548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).