cycloocta-1,5-diene;iridium;pyridine;tricyclohexylphosphane;hexafluorophosphate

C31H50F6IrNP2- — CID 2734563

IUPACcycloocta-1,5-diene;iridium;pyridine;tricyclohexylphosphane;hexafluorophosphate
SMILESC1=CCCC=CCC1.C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.F[P-](F)(F)(F)(F)F.[Ir].c1ccncc1
InChIInChI=1S/C18H33P.C8H12.C5H5N.F6P.Ir/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-4-6-8-7-5-3-1;1-2-4-6-5-3-1;1-7(2,3,4,5)6;/h16-18H,1-15H2;1-2,7-8H,3-6H2;1-5H;;/q;;;-1;
InChIKeyWLRQNTYCIFESRH-UHFFFAOYSA-N
MW804.90 g/mol
LogP13.60
Rot. Bonds3

About cycloocta-1,5-diene;iridium;pyridine;tricyclohexylphosphane;hexafluorophosphate

cycloocta-1,5-diene;iridium;pyridine;tricyclohexylphosphane;hexafluorophosphate (PubChem CID 2734563) has the molecular formula C31H50F6IrNP2- and a molecular weight of 804.90 g/mol. Its IUPAC name is cycloocta-1,5-diene;iridium;pyridine;tricyclohexylphosphane;hexafluorophosphate.

Molecular Properties

Compound Namecycloocta-1,5-diene;iridium;pyridine;tricyclohexylphosphane;hexafluorophosphate
PubChem CID2734563
Molecular FormulaC31H50F6IrNP2-
Molecular Weight804.90 g/mol
Exact Mass805.30
IUPAC Namecycloocta-1,5-diene;iridium;pyridine;tricyclohexylphosphane;hexafluorophosphate
SMILESC1=CCCC=CCC1.C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.F[P-](F)(F)(F)(F)F.[Ir].c1ccncc1
InChIInChI=1S/C18H33P.C8H12.C5H5N.F6P.Ir/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-4-6-8-7-5-3-1;1-2-4-6-5-3-1;1-7(2,3,4,5)6;/h16-18H,1-15H2;1-2,7-8H,3-6H2;1-5H;;/q;;;-1;
InChIKeyWLRQNTYCIFESRH-UHFFFAOYSA-N
XLogP13.60
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.90
LogP ≤ 513.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cycloocta-1,5-diene;iridium;pyridine;tricyclohexylphosphane;hexafluorophosphate?
The IUPAC name of cycloocta-1,5-diene;iridium;pyridine;tricyclohexylphosphane;hexafluorophosphate (CID 2734563) is cycloocta-1,5-diene;iridium;pyridine;tricyclohexylphosphane;hexafluorophosphate.
What is the SMILES notation for cycloocta-1,5-diene;iridium;pyridine;tricyclohexylphosphane;hexafluorophosphate?
The canonical SMILES for cycloocta-1,5-diene;iridium;pyridine;tricyclohexylphosphane;hexafluorophosphate is C1=CCCC=CCC1.C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.F[P-](F)(F)(F)(F)F.[Ir].c1ccncc1.
What is the InChIKey of cycloocta-1,5-diene;iridium;pyridine;tricyclohexylphosphane;hexafluorophosphate?
The InChIKey is WLRQNTYCIFESRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33P.C8H12.C5H5N.F6P.Ir/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-4-6-8-7-5-3-1;1-2-4-6-5-3-1;1-7(2,3,4,5)6;/h16-18H,1-15H2;1-2,7-8H,3-6H2;1-5H;;/q;;;-1;.
What are the key properties of cycloocta-1,5-diene;iridium;pyridine;tricyclohexylphosphane;hexafluorophosphate?
cycloocta-1,5-diene;iridium;pyridine;tricyclohexylphosphane;hexafluorophosphate has a molecular weight of 804.90 g/mol, XLogP of 13.60, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cycloocta-1,5-diene;iridium;pyridine;tricyclohexylphosphane;hexafluorophosphate is sourced from PubChem (CID 2734563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).