carbon monoxide;cyclohepta-1,3,5-triene;iron;triphenyl phosphite

C27H23FeO5P — CID 10951361

IUPACcarbon monoxide;cyclohepta-1,3,5-triene;iron;triphenyl phosphite
SMILESC1=CC=CCC=C1.[C-]#[O+].[C-]#[O+].[Fe].c1ccc(OP(Oc2ccccc2)Oc2ccccc2)cc1
InChIInChI=1S/C18H15O3P.C7H8.2CO.Fe/c1-4-10-16(11-5-1)19-22(20-17-12-6-2-7-13-17)21-18-14-8-3-9-15-18;1-2-4-6-7-5-3-1;2*1-2;/h1-15H;1-6H,7H2;;;
InChIKeyIVOLUPXBQYIISB-UHFFFAOYSA-N
MW514.30 g/mol
LogP7.43
Rot. Bonds6

About carbon monoxide;cyclohepta-1,3,5-triene;iron;triphenyl phosphite

carbon monoxide;cyclohepta-1,3,5-triene;iron;triphenyl phosphite (PubChem CID 10951361) has the molecular formula C27H23FeO5P and a molecular weight of 514.30 g/mol. Its IUPAC name is carbon monoxide;cyclohepta-1,3,5-triene;iron;triphenyl phosphite.

Molecular Properties

Compound Namecarbon monoxide;cyclohepta-1,3,5-triene;iron;triphenyl phosphite
PubChem CID10951361
Molecular FormulaC27H23FeO5P
Molecular Weight514.30 g/mol
Exact Mass514.06
IUPAC Namecarbon monoxide;cyclohepta-1,3,5-triene;iron;triphenyl phosphite
SMILESC1=CC=CCC=C1.[C-]#[O+].[C-]#[O+].[Fe].c1ccc(OP(Oc2ccccc2)Oc2ccccc2)cc1
InChIInChI=1S/C18H15O3P.C7H8.2CO.Fe/c1-4-10-16(11-5-1)19-22(20-17-12-6-2-7-13-17)21-18-14-8-3-9-15-18;1-2-4-6-7-5-3-1;2*1-2;/h1-15H;1-6H,7H2;;;
InChIKeyIVOLUPXBQYIISB-UHFFFAOYSA-N
XLogP7.43
TPSA67.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.30
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 carbon monoxide;cyclohepta-1,3,5-triene;iron;triphenyl phosphite?
The IUPAC name of carbon monoxide;cyclohepta-1,3,5-triene;iron;triphenyl phosphite (CID 10951361) is carbon monoxide;cyclohepta-1,3,5-triene;iron;triphenyl phosphite.
What is the SMILES notation for carbon monoxide;cyclohepta-1,3,5-triene;iron;triphenyl phosphite?
The canonical SMILES for carbon monoxide;cyclohepta-1,3,5-triene;iron;triphenyl phosphite is C1=CC=CCC=C1.[C-]#[O+].[C-]#[O+].[Fe].c1ccc(OP(Oc2ccccc2)Oc2ccccc2)cc1.
What is the InChIKey of carbon monoxide;cyclohepta-1,3,5-triene;iron;triphenyl phosphite?
The InChIKey is IVOLUPXBQYIISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15O3P.C7H8.2CO.Fe/c1-4-10-16(11-5-1)19-22(20-17-12-6-2-7-13-17)21-18-14-8-3-9-15-18;1-2-4-6-7-5-3-1;2*1-2;/h1-15H;1-6H,7H2;;;.
What are the key properties of carbon monoxide;cyclohepta-1,3,5-triene;iron;triphenyl phosphite?
carbon monoxide;cyclohepta-1,3,5-triene;iron;triphenyl phosphite has a molecular weight of 514.30 g/mol, XLogP of 7.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;cyclohepta-1,3,5-triene;iron;triphenyl phosphite is sourced from PubChem (CID 10951361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).