(1,1'-Bis(diphenylphosphino)ferrocene)tetracarbonyltungsten

C38H28FeO4P2W — CID 90474633

IUPAC—
SMILES[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH]1[CH][CH][C](P(c2ccccc2)c2ccccc2)[CH]1.[CH]1[CH][CH][C](P(c2ccccc2)c2ccccc2)[CH]1.[Fe].[W]
InChIInChI=1S/2C17H14P.4CO.Fe.W/c2*1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;4*1-2;;/h2*1-14H;;;;;;
InChIKeyIKWJSPNSWLNZAS-UHFFFAOYSA-N
MW850.27 g/mol
LogP6.81
Rot. Bonds6

About (1,1'-Bis(diphenylphosphino)ferrocene)tetracarbonyltungsten

(1,1'-Bis(diphenylphosphino)ferrocene)tetracarbonyltungsten (PubChem CID 90474633) has the molecular formula C38H28FeO4P2W and a molecular weight of 850.27 g/mol.

Molecular Properties

Compound Name(1,1'-Bis(diphenylphosphino)ferrocene)tetracarbonyltungsten
PubChem CID90474633
Molecular FormulaC38H28FeO4P2W
Molecular Weight850.27 g/mol
Exact Mass850.03
IUPAC Name—
SMILES[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH]1[CH][CH][C](P(c2ccccc2)c2ccccc2)[CH]1.[CH]1[CH][CH][C](P(c2ccccc2)c2ccccc2)[CH]1.[Fe].[W]
InChIInChI=1S/2C17H14P.4CO.Fe.W/c2*1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;4*1-2;;/h2*1-14H;;;;;;
InChIKeyIKWJSPNSWLNZAS-UHFFFAOYSA-N
XLogP6.81
TPSA79.60 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.27
LogP ≤ 56.81
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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Frequently Asked Questions

What is the IUPAC name of (1,1'-Bis(diphenylphosphino)ferrocene)tetracarbonyltungsten?
The IUPAC name of (1,1'-Bis(diphenylphosphino)ferrocene)tetracarbonyltungsten (CID 90474633) is not available.
What is the SMILES notation for (1,1'-Bis(diphenylphosphino)ferrocene)tetracarbonyltungsten?
The canonical SMILES for (1,1'-Bis(diphenylphosphino)ferrocene)tetracarbonyltungsten is [C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH]1[CH][CH][C](P(c2ccccc2)c2ccccc2)[CH]1.[CH]1[CH][CH][C](P(c2ccccc2)c2ccccc2)[CH]1.[Fe].[W].
What is the InChIKey of (1,1'-Bis(diphenylphosphino)ferrocene)tetracarbonyltungsten?
The InChIKey is IKWJSPNSWLNZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H14P.4CO.Fe.W/c2*1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;4*1-2;;/h2*1-14H;;;;;;.
What are the key properties of (1,1'-Bis(diphenylphosphino)ferrocene)tetracarbonyltungsten?
(1,1'-Bis(diphenylphosphino)ferrocene)tetracarbonyltungsten has a molecular weight of 850.27 g/mol, XLogP of 6.81, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1'-Bis(diphenylphosphino)ferrocene)tetracarbonyltungsten is sourced from PubChem (CID 90474633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).