tris(bicyclo[2.2.1]hepta-1,3-diene);iridium

C21H24Ir — CID 158238032

IUPACtris(bicyclo[2.2.1]hepta-1,3-diene);iridium
SMILESC1=C2CCC(=C1)C2.C1=C2CCC(=C1)C2.C1=C2CCC(=C1)C2.[Ir]
InChIInChI=1S/3C7H8.Ir/c3*1-2-7-4-3-6(1)5-7;/h3*1-2H,3-5H2;
InChIKeyGFFAGXUXQQQSBV-UHFFFAOYSA-N
MW468.64 g/mol
LogP6.11
Rot. Bonds

About tris(bicyclo[2.2.1]hepta-1,3-diene);iridium

tris(bicyclo[2.2.1]hepta-1,3-diene);iridium (PubChem CID 158238032) has the molecular formula C21H24Ir and a molecular weight of 468.64 g/mol. Its IUPAC name is tris(bicyclo[2.2.1]hepta-1,3-diene);iridium.

Molecular Properties

Compound Nametris(bicyclo[2.2.1]hepta-1,3-diene);iridium
PubChem CID158238032
Molecular FormulaC21H24Ir
Molecular Weight468.64 g/mol
Exact Mass469.15
IUPAC Nametris(bicyclo[2.2.1]hepta-1,3-diene);iridium
SMILESC1=C2CCC(=C1)C2.C1=C2CCC(=C1)C2.C1=C2CCC(=C1)C2.[Ir]
InChIInChI=1S/3C7H8.Ir/c3*1-2-7-4-3-6(1)5-7;/h3*1-2H,3-5H2;
InChIKeyGFFAGXUXQQQSBV-UHFFFAOYSA-N
XLogP6.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of tris(bicyclo[2.2.1]hepta-1,3-diene);iridium?
The IUPAC name of tris(bicyclo[2.2.1]hepta-1,3-diene);iridium (CID 158238032) is tris(bicyclo[2.2.1]hepta-1,3-diene);iridium.
What is the SMILES notation for tris(bicyclo[2.2.1]hepta-1,3-diene);iridium?
The canonical SMILES for tris(bicyclo[2.2.1]hepta-1,3-diene);iridium is C1=C2CCC(=C1)C2.C1=C2CCC(=C1)C2.C1=C2CCC(=C1)C2.[Ir].
What is the InChIKey of tris(bicyclo[2.2.1]hepta-1,3-diene);iridium?
The InChIKey is GFFAGXUXQQQSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H8.Ir/c3*1-2-7-4-3-6(1)5-7;/h3*1-2H,3-5H2;.
What are the key properties of tris(bicyclo[2.2.1]hepta-1,3-diene);iridium?
tris(bicyclo[2.2.1]hepta-1,3-diene);iridium has a molecular weight of 468.64 g/mol, XLogP of 6.11, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(bicyclo[2.2.1]hepta-1,3-diene);iridium is sourced from PubChem (CID 158238032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).