carbon monoxide;cyclopenta-1,3-diene;iron;propan-1-one;triphenylphosphanium

C27H26FeO2P- — CID 42622038

IUPACcarbon monoxide;cyclopenta-1,3-diene;iron;propan-1-one;triphenylphosphanium
SMILESCC[C-]=O.[C-]#[O+].[Fe].c1cc[cH-]c1.c1ccc([PH+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C5H5.C3H5O.CO.Fe/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-4-5-3-1;1-2-3-4;1-2;/h1-15H;1-5H;2H2,1H3;;/q;2*-1;;/p+1
InChIKeyXXVFIBZLDSAEOK-UHFFFAOYSA-O
MW469.32 g/mol
LogP5.05
Rot. Bonds4

About carbon monoxide;cyclopenta-1,3-diene;iron;propan-1-one;triphenylphosphanium

carbon monoxide;cyclopenta-1,3-diene;iron;propan-1-one;triphenylphosphanium (PubChem CID 42622038) has the molecular formula C27H26FeO2P- and a molecular weight of 469.32 g/mol. Its IUPAC name is carbon monoxide;cyclopenta-1,3-diene;iron;propan-1-one;triphenylphosphanium.

Molecular Properties

Compound Namecarbon monoxide;cyclopenta-1,3-diene;iron;propan-1-one;triphenylphosphanium
PubChem CID42622038
Molecular FormulaC27H26FeO2P-
Molecular Weight469.32 g/mol
Exact Mass469.10
IUPAC Namecarbon monoxide;cyclopenta-1,3-diene;iron;propan-1-one;triphenylphosphanium
SMILESCC[C-]=O.[C-]#[O+].[Fe].c1cc[cH-]c1.c1ccc([PH+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C5H5.C3H5O.CO.Fe/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-4-5-3-1;1-2-3-4;1-2;/h1-15H;1-5H;2H2,1H3;;/q;2*-1;;/p+1
InChIKeyXXVFIBZLDSAEOK-UHFFFAOYSA-O
XLogP5.05
TPSA36.97 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.32
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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;cyclopenta-1,3-diene;iron;propan-1-one;triphenylphosphanium?
The IUPAC name of carbon monoxide;cyclopenta-1,3-diene;iron;propan-1-one;triphenylphosphanium (CID 42622038) is carbon monoxide;cyclopenta-1,3-diene;iron;propan-1-one;triphenylphosphanium.
What is the SMILES notation for carbon monoxide;cyclopenta-1,3-diene;iron;propan-1-one;triphenylphosphanium?
The canonical SMILES for carbon monoxide;cyclopenta-1,3-diene;iron;propan-1-one;triphenylphosphanium is CC[C-]=O.[C-]#[O+].[Fe].c1cc[cH-]c1.c1ccc([PH+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of carbon monoxide;cyclopenta-1,3-diene;iron;propan-1-one;triphenylphosphanium?
The InChIKey is XXVFIBZLDSAEOK-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H15P.C5H5.C3H5O.CO.Fe/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-4-5-3-1;1-2-3-4;1-2;/h1-15H;1-5H;2H2,1H3;;/q;2*-1;;/p+1.
What are the key properties of carbon monoxide;cyclopenta-1,3-diene;iron;propan-1-one;triphenylphosphanium?
carbon monoxide;cyclopenta-1,3-diene;iron;propan-1-one;triphenylphosphanium has a molecular weight of 469.32 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;cyclopenta-1,3-diene;iron;propan-1-one;triphenylphosphanium is sourced from PubChem (CID 42622038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).