CID 85363451

C26H23FeO2P- — CID 85363451

IUPAC—
SMILESC[C-]=O.[C-]#[O+].[CH]1C=CC=C1.[Fe].c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C5H5.C2H3O.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;1-2;/h1-15H;1-5H;1H3;;/q;;-1;;
InChIKeyOPCPWIUETDMJBO-UHFFFAOYSA-N
MW454.29 g/mol
LogP4.84
Rot. Bonds3

About CID 85363451

CID 85363451 (PubChem CID 85363451) has the molecular formula C26H23FeO2P- and a molecular weight of 454.29 g/mol.

Molecular Properties

Compound NameCID 85363451
PubChem CID85363451
Molecular FormulaC26H23FeO2P-
Molecular Weight454.29 g/mol
Exact Mass454.08
IUPAC Name—
SMILESC[C-]=O.[C-]#[O+].[CH]1C=CC=C1.[Fe].c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C5H5.C2H3O.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;1-2;/h1-15H;1-5H;1H3;;/q;;-1;;
InChIKeyOPCPWIUETDMJBO-UHFFFAOYSA-N
XLogP4.84
TPSA36.97 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.29
LogP ≤ 54.84
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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Related Compounds

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CID 134928009
CID 134928009

Frequently Asked Questions

What is the IUPAC name of CID 85363451?
The IUPAC name of CID 85363451 (CID 85363451) is not available.
What is the SMILES notation for CID 85363451?
The canonical SMILES for CID 85363451 is C[C-]=O.[C-]#[O+].[CH]1C=CC=C1.[Fe].c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 85363451?
The InChIKey is OPCPWIUETDMJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15P.C5H5.C2H3O.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;1-2;/h1-15H;1-5H;1H3;;/q;;-1;;.
What are the key properties of CID 85363451?
CID 85363451 has a molecular weight of 454.29 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 85363451 is sourced from PubChem (CID 85363451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).