carbon monoxide;ditert-butylphosphane;diphenylphosphane;iron

C25H30Fe2O5P2 — CID 533500

IUPACcarbon monoxide;ditert-butylphosphane;diphenylphosphane;iron
SMILESCC(C)(C)PC(C)(C)C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].[Fe].c1ccc(Pc2ccccc2)cc1
InChIInChI=1S/C12H11P.C8H19P.5CO.2Fe/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-7(2,3)9-8(4,5)6;5*1-2;;/h1-10,13H;9H,1-6H3;;;;;;;
InChIKeySAIYCDAVRUHSFD-UHFFFAOYSA-N
MW584.15 g/mol
LogP5.39
Rot. Bonds2

About carbon monoxide;ditert-butylphosphane;diphenylphosphane;iron

carbon monoxide;ditert-butylphosphane;diphenylphosphane;iron (PubChem CID 533500) has the molecular formula C25H30Fe2O5P2 and a molecular weight of 584.15 g/mol. Its IUPAC name is carbon monoxide;ditert-butylphosphane;diphenylphosphane;iron.

Molecular Properties

Compound Namecarbon monoxide;ditert-butylphosphane;diphenylphosphane;iron
PubChem CID533500
Molecular FormulaC25H30Fe2O5P2
Molecular Weight584.15 g/mol
Exact Mass584.03
IUPAC Namecarbon monoxide;ditert-butylphosphane;diphenylphosphane;iron
SMILESCC(C)(C)PC(C)(C)C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].[Fe].c1ccc(Pc2ccccc2)cc1
InChIInChI=1S/C12H11P.C8H19P.5CO.2Fe/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-7(2,3)9-8(4,5)6;5*1-2;;/h1-10,13H;9H,1-6H3;;;;;;;
InChIKeySAIYCDAVRUHSFD-UHFFFAOYSA-N
XLogP5.39
TPSA99.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.15
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

tert-Butyldiphenylphosphine
CID 80102
Ethylenebis[phenylphosphine]
CID 3316746
[2-(Diphenylphosphoryl)ethyl](oxo)dipropylphosphine
CID 1711760
[2-(Diethylphosphoryl)-2-methylpropyl](diphenyl)phosphine oxide
CID 1378145
1,3-Bis(phenylphosphino)propane
CID 4366891
[2-(Dimethylphosphoryl)ethyl](oxo)diphenylphosphine
CID 796913
Ethyl-[2-[ethyl(phenyl)phosphanyl]ethyl]-phenylphosphane
CID 22760091
Butyldiphenylphosphine
CID 80755
Diphenyl(2-phosphinoethyl)phosphine
CID 118711
Dibutyl[2-(diphenylphosphoryl)ethyl]oxophosphine
CID 2303583
Hexyldiphenylphosphine
CID 87564
sec-Butyldiphenylphosphine
CID 111022

Frequently Asked Questions

What is the IUPAC name of carbon monoxide;ditert-butylphosphane;diphenylphosphane;iron?
The IUPAC name of carbon monoxide;ditert-butylphosphane;diphenylphosphane;iron (CID 533500) is carbon monoxide;ditert-butylphosphane;diphenylphosphane;iron.
What is the SMILES notation for carbon monoxide;ditert-butylphosphane;diphenylphosphane;iron?
The canonical SMILES for carbon monoxide;ditert-butylphosphane;diphenylphosphane;iron is CC(C)(C)PC(C)(C)C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].[Fe].c1ccc(Pc2ccccc2)cc1.
What is the InChIKey of carbon monoxide;ditert-butylphosphane;diphenylphosphane;iron?
The InChIKey is SAIYCDAVRUHSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11P.C8H19P.5CO.2Fe/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-7(2,3)9-8(4,5)6;5*1-2;;/h1-10,13H;9H,1-6H3;;;;;;;.
What are the key properties of carbon monoxide;ditert-butylphosphane;diphenylphosphane;iron?
carbon monoxide;ditert-butylphosphane;diphenylphosphane;iron has a molecular weight of 584.15 g/mol, XLogP of 5.39, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;ditert-butylphosphane;diphenylphosphane;iron is sourced from PubChem (CID 533500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).