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

C21H24Ir+3 — CID 159792490

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

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

tris(bicyclo[2.2.1]hepta-1,3-diene);iridium(3+) (PubChem CID 159792490) has the molecular formula C21H24Ir+3 and a molecular weight of 468.64 g/mol. Its IUPAC name is tris(bicyclo[2.2.1]hepta-1,3-diene);iridium(3+).

Molecular Properties

Compound Nametris(bicyclo[2.2.1]hepta-1,3-diene);iridium(3+)
PubChem CID159792490
Molecular FormulaC21H24Ir+3
Molecular Weight468.64 g/mol
Exact Mass469.15
IUPAC Nametris(bicyclo[2.2.1]hepta-1,3-diene);iridium(3+)
SMILESC1=C2CCC(=C1)C2.C1=C2CCC(=C1)C2.C1=C2CCC(=C1)C2.[Ir+3]
InChIInChI=1S/3C7H8.Ir/c3*1-2-7-4-3-6(1)5-7;/h3*1-2H,3-5H2;/q;;;+3
InChIKeyNISVVAWUMWFPOJ-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(3+)?
The IUPAC name of tris(bicyclo[2.2.1]hepta-1,3-diene);iridium(3+) (CID 159792490) is tris(bicyclo[2.2.1]hepta-1,3-diene);iridium(3+).
What is the SMILES notation for tris(bicyclo[2.2.1]hepta-1,3-diene);iridium(3+)?
The canonical SMILES for tris(bicyclo[2.2.1]hepta-1,3-diene);iridium(3+) is C1=C2CCC(=C1)C2.C1=C2CCC(=C1)C2.C1=C2CCC(=C1)C2.[Ir+3].
What is the InChIKey of tris(bicyclo[2.2.1]hepta-1,3-diene);iridium(3+)?
The InChIKey is NISVVAWUMWFPOJ-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;/q;;;+3.
What are the key properties of tris(bicyclo[2.2.1]hepta-1,3-diene);iridium(3+)?
tris(bicyclo[2.2.1]hepta-1,3-diene);iridium(3+) 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(3+) is sourced from PubChem (CID 159792490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).