CID 59522629

C48H24IrNO4- — CID 59522629

IUPAC—
SMILESC#CC#CCOc1cc2c(cc1OC#CC#CC)-c1cc(OC#CC#CC)c(OC#CC#CC)cc1C21c2ccc[c-]c2-c2nccc3cccc1c23.[Ir]
InChIInChI=1S/C48H24NO4.Ir/c1-5-9-15-26-50-42-30-36-37-31-43(51-27-16-10-6-2)45(53-29-18-12-8-4)33-41(37)48(40(36)32-44(42)52-28-17-11-7-3)38-22-14-13-21-35(38)47-46-34(24-25-49-47)20-19-23-39(46)48;/h3,13-14,19-20,22-25,30-33H,28H2,1-2,4H3;/q-1;
InChIKeyNKCZEGGGTYLOKJ-UHFFFAOYSA-N
MW870.94 g/mol
LogP7.48
Rot. Bonds5

About CID 59522629

CID 59522629 (PubChem CID 59522629) has the molecular formula C48H24IrNO4- and a molecular weight of 870.94 g/mol.

Molecular Properties

Compound NameCID 59522629
PubChem CID59522629
Molecular FormulaC48H24IrNO4-
Molecular Weight870.94 g/mol
Exact Mass871.13
IUPAC Name—
SMILESC#CC#CCOc1cc2c(cc1OC#CC#CC)-c1cc(OC#CC#CC)c(OC#CC#CC)cc1C21c2ccc[c-]c2-c2nccc3cccc1c23.[Ir]
InChIInChI=1S/C48H24NO4.Ir/c1-5-9-15-26-50-42-30-36-37-31-43(51-27-16-10-6-2)45(53-29-18-12-8-4)33-41(37)48(40(36)32-44(42)52-28-17-11-7-3)38-22-14-13-21-35(38)47-46-34(24-25-49-47)20-19-23-39(46)48;/h3,13-14,19-20,22-25,30-33H,28H2,1-2,4H3;/q-1;
InChIKeyNKCZEGGGTYLOKJ-UHFFFAOYSA-N
XLogP7.48
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.94
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59522629?
The IUPAC name of CID 59522629 (CID 59522629) is not available.
What is the SMILES notation for CID 59522629?
The canonical SMILES for CID 59522629 is C#CC#CCOc1cc2c(cc1OC#CC#CC)-c1cc(OC#CC#CC)c(OC#CC#CC)cc1C21c2ccc[c-]c2-c2nccc3cccc1c23.[Ir].
What is the InChIKey of CID 59522629?
The InChIKey is NKCZEGGGTYLOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H24NO4.Ir/c1-5-9-15-26-50-42-30-36-37-31-43(51-27-16-10-6-2)45(53-29-18-12-8-4)33-41(37)48(40(36)32-44(42)52-28-17-11-7-3)38-22-14-13-21-35(38)47-46-34(24-25-49-47)20-19-23-39(46)48;/h3,13-14,19-20,22-25,30-33H,28H2,1-2,4H3;/q-1;.
What are the key properties of CID 59522629?
CID 59522629 has a molecular weight of 870.94 g/mol, XLogP of 7.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59522629 is sourced from PubChem (CID 59522629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).