cycloocta-1,5-diene;2-diphenylphosphanylethyl(diphenyl)phosphane;iridium

C34H36IrP2 — CID 172852253

IUPACcycloocta-1,5-diene;2-diphenylphosphanylethyl(diphenyl)phosphane;iridium
SMILESC1=CCCC=CCC1.[Ir].c1ccc(P(CCP(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H24P2.C8H12.Ir/c1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)21-22-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26;1-2-4-6-8-7-5-3-1;/h1-20H,21-22H2;1-2,7-8H,3-6H2;
InChIKeyKXRZJMUUORHKPE-UHFFFAOYSA-N
MW698.83 g/mol
LogP7.92
Rot. Bonds7

About cycloocta-1,5-diene;2-diphenylphosphanylethyl(diphenyl)phosphane;iridium

cycloocta-1,5-diene;2-diphenylphosphanylethyl(diphenyl)phosphane;iridium (PubChem CID 172852253) has the molecular formula C34H36IrP2 and a molecular weight of 698.83 g/mol. Its IUPAC name is cycloocta-1,5-diene;2-diphenylphosphanylethyl(diphenyl)phosphane;iridium.

Molecular Properties

Compound Namecycloocta-1,5-diene;2-diphenylphosphanylethyl(diphenyl)phosphane;iridium
PubChem CID172852253
Molecular FormulaC34H36IrP2
Molecular Weight698.83 g/mol
Exact Mass699.19
IUPAC Namecycloocta-1,5-diene;2-diphenylphosphanylethyl(diphenyl)phosphane;iridium
SMILESC1=CCCC=CCC1.[Ir].c1ccc(P(CCP(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H24P2.C8H12.Ir/c1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)21-22-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26;1-2-4-6-8-7-5-3-1;/h1-20H,21-22H2;1-2,7-8H,3-6H2;
InChIKeyKXRZJMUUORHKPE-UHFFFAOYSA-N
XLogP7.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.83
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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(1Z,5Z)-cycloocta-1,5-diene;(2-methoxyphenyl)-[2-[(2-methoxyphenyl)-phenylphosphanyl]ethyl]-phenylphosphane;rhodium(2+);tetrafluoroborate
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Frequently Asked Questions

What is the IUPAC name of cycloocta-1,5-diene;2-diphenylphosphanylethyl(diphenyl)phosphane;iridium?
The IUPAC name of cycloocta-1,5-diene;2-diphenylphosphanylethyl(diphenyl)phosphane;iridium (CID 172852253) is cycloocta-1,5-diene;2-diphenylphosphanylethyl(diphenyl)phosphane;iridium.
What is the SMILES notation for cycloocta-1,5-diene;2-diphenylphosphanylethyl(diphenyl)phosphane;iridium?
The canonical SMILES for cycloocta-1,5-diene;2-diphenylphosphanylethyl(diphenyl)phosphane;iridium is C1=CCCC=CCC1.[Ir].c1ccc(P(CCP(c2ccccc2)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of cycloocta-1,5-diene;2-diphenylphosphanylethyl(diphenyl)phosphane;iridium?
The InChIKey is KXRZJMUUORHKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24P2.C8H12.Ir/c1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)21-22-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26;1-2-4-6-8-7-5-3-1;/h1-20H,21-22H2;1-2,7-8H,3-6H2;.
What are the key properties of cycloocta-1,5-diene;2-diphenylphosphanylethyl(diphenyl)phosphane;iridium?
cycloocta-1,5-diene;2-diphenylphosphanylethyl(diphenyl)phosphane;iridium has a molecular weight of 698.83 g/mol, XLogP of 7.92, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cycloocta-1,5-diene;2-diphenylphosphanylethyl(diphenyl)phosphane;iridium is sourced from PubChem (CID 172852253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).