bis((1Z,5Z)-cycloocta-1,5-diene);bis(iridium);methane;methanolate

C22H46Ir2O2-2 — CID 127020978

IUPACbis((1Z,5Z)-cycloocta-1,5-diene);bis(iridium);methane;methanolate
SMILESC.C.C.C.C1=C\CC/C=C\CC/1.C1=C\CC/C=C\CC/1.C[O-].C[O-].[Ir].[Ir]
InChIInChI=1S/2C8H12.2CH3O.4CH4.2Ir/c2*1-2-4-6-8-7-5-3-1;2*1-2;;;;;;/h2*1-2,7-8H,3-6H2;2*1H3;4*1H4;;/q;;2*-1;;;;;;/b2*2-1-,8-7-;;;;;;;;
InChIKeyPBIRAOMVNQLSPR-SXGOCSEPSA-N
MW727.04 g/mol
LogP5.84
Rot. Bonds

About bis((1Z,5Z)-cycloocta-1,5-diene);bis(iridium);methane;methanolate

bis((1Z,5Z)-cycloocta-1,5-diene);bis(iridium);methane;methanolate (PubChem CID 127020978) has the molecular formula C22H46Ir2O2-2 and a molecular weight of 727.04 g/mol. Its IUPAC name is bis((1Z,5Z)-cycloocta-1,5-diene);bis(iridium);methane;methanolate.

Molecular Properties

Compound Namebis((1Z,5Z)-cycloocta-1,5-diene);bis(iridium);methane;methanolate
PubChem CID127020978
Molecular FormulaC22H46Ir2O2-2
Molecular Weight727.04 g/mol
Exact Mass728.28
IUPAC Namebis((1Z,5Z)-cycloocta-1,5-diene);bis(iridium);methane;methanolate
SMILESC.C.C.C.C1=C\CC/C=C\CC/1.C1=C\CC/C=C\CC/1.C[O-].C[O-].[Ir].[Ir]
InChIInChI=1S/2C8H12.2CH3O.4CH4.2Ir/c2*1-2-4-6-8-7-5-3-1;2*1-2;;;;;;/h2*1-2,7-8H,3-6H2;2*1H3;4*1H4;;/q;;2*-1;;;;;;/b2*2-1-,8-7-;;;;;;;;
InChIKeyPBIRAOMVNQLSPR-SXGOCSEPSA-N
XLogP5.84
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.04
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-cycloocta-1,5-diene;bis(iridium)
CID 173000003
cycloocta-1,5-diene;bis(iridium)
CID 158477680
(5Z)-cycloocta-1,5-diene;iridium;methanol
CID 173048141
bis(cycloocta-1,5-diene);iridium;methanol
CID 175417772
cyclododeca-1,5,9-triene;nickel
CID 72956495
bis(cycloocta-1,5-diene);ruthenium
CID 158609135
bis(cycloocta-1,5-diene);bis(hydroxy(trimethyl)silane);bis(iridium)
CID 5232913
(5Z)-cycloocta-1,5-diene;ruthenium(2+);dichloride
CID 173118976
bis(cycloocta-1,5-diene);rhodium(3+);trichloride
CID 159589811
cycloocta-1,5-diene;ruthenium(3+);trichloride
CID 161202598
cyclobutene;phosphane
CID 160703954
cyclobutene;dihydrobromide
CID 88606852

Frequently Asked Questions

What is the IUPAC name of bis((1Z,5Z)-cycloocta-1,5-diene);bis(iridium);methane;methanolate?
The IUPAC name of bis((1Z,5Z)-cycloocta-1,5-diene);bis(iridium);methane;methanolate (CID 127020978) is bis((1Z,5Z)-cycloocta-1,5-diene);bis(iridium);methane;methanolate.
What is the SMILES notation for bis((1Z,5Z)-cycloocta-1,5-diene);bis(iridium);methane;methanolate?
The canonical SMILES for bis((1Z,5Z)-cycloocta-1,5-diene);bis(iridium);methane;methanolate is C.C.C.C.C1=C\CC/C=C\CC/1.C1=C\CC/C=C\CC/1.C[O-].C[O-].[Ir].[Ir].
What is the InChIKey of bis((1Z,5Z)-cycloocta-1,5-diene);bis(iridium);methane;methanolate?
The InChIKey is PBIRAOMVNQLSPR-SXGOCSEPSA-N. The full InChI is InChI=1S/2C8H12.2CH3O.4CH4.2Ir/c2*1-2-4-6-8-7-5-3-1;2*1-2;;;;;;/h2*1-2,7-8H,3-6H2;2*1H3;4*1H4;;/q;;2*-1;;;;;;/b2*2-1-,8-7-;;;;;;;;.
What are the key properties of bis((1Z,5Z)-cycloocta-1,5-diene);bis(iridium);methane;methanolate?
bis((1Z,5Z)-cycloocta-1,5-diene);bis(iridium);methane;methanolate has a molecular weight of 727.04 g/mol, XLogP of 5.84, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis((1Z,5Z)-cycloocta-1,5-diene);bis(iridium);methane;methanolate is sourced from PubChem (CID 127020978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).