bis(cyclohexa-1,3-diene);5-ethylcyclopenta-1,3-diene;iridium

C19H25Ir- — CID 158508504

IUPACbis(cyclohexa-1,3-diene);5-ethylcyclopenta-1,3-diene;iridium
SMILESC1=CCCC=C1.C1=CCCC=C1.CC[c-]1cccc1.[Ir]
InChIInChI=1S/C7H9.2C6H8.Ir/c1-2-7-5-3-4-6-7;2*1-2-4-6-5-3-1;/h3-6H,2H2,1H3;2*1-4H,5-6H2;/q-1;;;
InChIKeyIXBQJCOOPAXPOP-UHFFFAOYSA-N
MW445.63 g/mol
LogP5.75
Rot. Bonds1

About bis(cyclohexa-1,3-diene);5-ethylcyclopenta-1,3-diene;iridium

bis(cyclohexa-1,3-diene);5-ethylcyclopenta-1,3-diene;iridium (PubChem CID 158508504) has the molecular formula C19H25Ir- and a molecular weight of 445.63 g/mol. Its IUPAC name is bis(cyclohexa-1,3-diene);5-ethylcyclopenta-1,3-diene;iridium.

Molecular Properties

Compound Namebis(cyclohexa-1,3-diene);5-ethylcyclopenta-1,3-diene;iridium
PubChem CID158508504
Molecular FormulaC19H25Ir-
Molecular Weight445.63 g/mol
Exact Mass446.16
IUPAC Namebis(cyclohexa-1,3-diene);5-ethylcyclopenta-1,3-diene;iridium
SMILESC1=CCCC=C1.C1=CCCC=C1.CC[c-]1cccc1.[Ir]
InChIInChI=1S/C7H9.2C6H8.Ir/c1-2-7-5-3-4-6-7;2*1-2-4-6-5-3-1;/h3-6H,2H2,1H3;2*1-4H,5-6H2;/q-1;;;
InChIKeyIXBQJCOOPAXPOP-UHFFFAOYSA-N
XLogP5.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.63
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 bis(cyclohexa-1,3-diene);5-ethylcyclopenta-1,3-diene;iridium?
The IUPAC name of bis(cyclohexa-1,3-diene);5-ethylcyclopenta-1,3-diene;iridium (CID 158508504) is bis(cyclohexa-1,3-diene);5-ethylcyclopenta-1,3-diene;iridium.
What is the SMILES notation for bis(cyclohexa-1,3-diene);5-ethylcyclopenta-1,3-diene;iridium?
The canonical SMILES for bis(cyclohexa-1,3-diene);5-ethylcyclopenta-1,3-diene;iridium is C1=CCCC=C1.C1=CCCC=C1.CC[c-]1cccc1.[Ir].
What is the InChIKey of bis(cyclohexa-1,3-diene);5-ethylcyclopenta-1,3-diene;iridium?
The InChIKey is IXBQJCOOPAXPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9.2C6H8.Ir/c1-2-7-5-3-4-6-7;2*1-2-4-6-5-3-1;/h3-6H,2H2,1H3;2*1-4H,5-6H2;/q-1;;;.
What are the key properties of bis(cyclohexa-1,3-diene);5-ethylcyclopenta-1,3-diene;iridium?
bis(cyclohexa-1,3-diene);5-ethylcyclopenta-1,3-diene;iridium has a molecular weight of 445.63 g/mol, XLogP of 5.75, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclohexa-1,3-diene);5-ethylcyclopenta-1,3-diene;iridium is sourced from PubChem (CID 158508504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).