cyclopenta-1,3-diene;(Z)-3-cyclopenta-2,4-dien-1-ylidene-1-(2-difluoroboranyloxy-6-methoxyphenyl)prop-1-en-1-olate;iron(2+)

C20H17BF2FeO3 — CID 71592751

IUPACcyclopenta-1,3-diene;(Z)-3-cyclopenta-2,4-dien-1-ylidene-1-(2-difluoroboranyloxy-6-methoxyphenyl)prop-1-en-1-olate;iron(2+)
SMILESCOc1cccc(OB(F)F)c1/C([O-])=C/C=C1C=CC=C1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C15H13BF2O3.C5H5.Fe/c1-20-13-7-4-8-14(21-16(17)18)15(13)12(19)10-9-11-5-2-3-6-11;1-2-4-5-3-1;/h2-10,19H,1H3;1-5H;/q;-1;+2/p-1/b12-10-;;
InChIKeyKFFZBAMLISLAAM-VSXCOVETSA-M
MW410.01 g/mol
LogP4.15
Rot. Bonds5

About cyclopenta-1,3-diene;(Z)-3-cyclopenta-2,4-dien-1-ylidene-1-(2-difluoroboranyloxy-6-methoxyphenyl)prop-1-en-1-olate;iron(2+)

cyclopenta-1,3-diene;(Z)-3-cyclopenta-2,4-dien-1-ylidene-1-(2-difluoroboranyloxy-6-methoxyphenyl)prop-1-en-1-olate;iron(2+) (PubChem CID 71592751) has the molecular formula C20H17BF2FeO3 and a molecular weight of 410.01 g/mol. Its IUPAC name is cyclopenta-1,3-diene;(Z)-3-cyclopenta-2,4-dien-1-ylidene-1-(2-difluoroboranyloxy-6-methoxyphenyl)prop-1-en-1-olate;iron(2+).

Molecular Properties

Compound Namecyclopenta-1,3-diene;(Z)-3-cyclopenta-2,4-dien-1-ylidene-1-(2-difluoroboranyloxy-6-methoxyphenyl)prop-1-en-1-olate;iron(2+)
PubChem CID71592751
Molecular FormulaC20H17BF2FeO3
Molecular Weight410.01 g/mol
Exact Mass410.06
IUPAC Namecyclopenta-1,3-diene;(Z)-3-cyclopenta-2,4-dien-1-ylidene-1-(2-difluoroboranyloxy-6-methoxyphenyl)prop-1-en-1-olate;iron(2+)
SMILESCOc1cccc(OB(F)F)c1/C([O-])=C/C=C1C=CC=C1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C15H13BF2O3.C5H5.Fe/c1-20-13-7-4-8-14(21-16(17)18)15(13)12(19)10-9-11-5-2-3-6-11;1-2-4-5-3-1;/h2-10,19H,1H3;1-5H;/q;-1;+2/p-1/b12-10-;;
InChIKeyKFFZBAMLISLAAM-VSXCOVETSA-M
XLogP4.15
TPSA41.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.01
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze cyclopenta-1,3-diene;(Z)-3-cyclopenta-2,4-dien-1-ylidene-1-(2-difluoroboranyloxy-6-methoxyphenyl)prop-1-en-1-olate;iron(2+) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-1-(5-chloro-2-difluoroboranyloxyphenyl)-3-cyclopenta-2,4-dien-1-ylideneprop-1-en-1-olate;cyclopenta-1,3-diene;iron(2+)
CID 71592857
cyclopenta-1,3-diene;3-cyclopenta-2,4-dien-1-ylidene-1-(4-fluoro-2-hydroxyphenyl)prop-1-en-1-olate;iron(2+)
CID 157292063
cyclopenta-1,3-diene;(Z)-3-cyclopenta-2,4-dien-1-ylidene-1-(4-iodophenyl)prop-1-en-1-olate;iron(2+)
CID 139234486
cyclopenta-1,3-diene;(E)-3-cyclopenta-2,4-dien-1-ylidene-1-ethoxyprop-1-en-1-olate;iron(2+)
CID 50909408
cyclopenta-1,3-diene;3-cyclopenta-2,4-dien-1-ylidene-1-(2-hydroxy-4-methylphenyl)prop-1-en-1-olate;iron(2+)
CID 75579740
2-[(Z)-3-cyclopenta-2,4-dien-1-ylidene-1-hydroxyprop-1-enyl]-3-methoxyphenol
CID 71592841
cyclopenta-1,3-diene;2-(3-cyclopenta-2,4-dien-1-ylidene-1-hydroxyprop-1-enyl)-4,6-difluorophenolate;iron(2+)
CID 78124780
sodium (Z)-1-(2,6-dimethoxyphenyl)-4-methoxy-3,4-dioxobut-1-en-1-olate
CID 23667840
2-[(E)-but-2-en-2-yl]-1,3-dimethoxybenzene
CID 119094700
2-methoxybenzoate;hydrochloride
CID 18793456
2-hydroxy-3-methoxybenzaldehyde
CID 8991
1-(2,6-dimethoxyphenyl)prop-2-en-1-ol
CID 115814673

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;(Z)-3-cyclopenta-2,4-dien-1-ylidene-1-(2-difluoroboranyloxy-6-methoxyphenyl)prop-1-en-1-olate;iron(2+)?
The IUPAC name of cyclopenta-1,3-diene;(Z)-3-cyclopenta-2,4-dien-1-ylidene-1-(2-difluoroboranyloxy-6-methoxyphenyl)prop-1-en-1-olate;iron(2+) (CID 71592751) is cyclopenta-1,3-diene;(Z)-3-cyclopenta-2,4-dien-1-ylidene-1-(2-difluoroboranyloxy-6-methoxyphenyl)prop-1-en-1-olate;iron(2+).
What is the SMILES notation for cyclopenta-1,3-diene;(Z)-3-cyclopenta-2,4-dien-1-ylidene-1-(2-difluoroboranyloxy-6-methoxyphenyl)prop-1-en-1-olate;iron(2+)?
The canonical SMILES for cyclopenta-1,3-diene;(Z)-3-cyclopenta-2,4-dien-1-ylidene-1-(2-difluoroboranyloxy-6-methoxyphenyl)prop-1-en-1-olate;iron(2+) is COc1cccc(OB(F)F)c1/C([O-])=C/C=C1C=CC=C1.[Fe+2].c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;(Z)-3-cyclopenta-2,4-dien-1-ylidene-1-(2-difluoroboranyloxy-6-methoxyphenyl)prop-1-en-1-olate;iron(2+)?
The InChIKey is KFFZBAMLISLAAM-VSXCOVETSA-M. The full InChI is InChI=1S/C15H13BF2O3.C5H5.Fe/c1-20-13-7-4-8-14(21-16(17)18)15(13)12(19)10-9-11-5-2-3-6-11;1-2-4-5-3-1;/h2-10,19H,1H3;1-5H;/q;-1;+2/p-1/b12-10-;;.
What are the key properties of cyclopenta-1,3-diene;(Z)-3-cyclopenta-2,4-dien-1-ylidene-1-(2-difluoroboranyloxy-6-methoxyphenyl)prop-1-en-1-olate;iron(2+)?
cyclopenta-1,3-diene;(Z)-3-cyclopenta-2,4-dien-1-ylidene-1-(2-difluoroboranyloxy-6-methoxyphenyl)prop-1-en-1-olate;iron(2+) has a molecular weight of 410.01 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;(Z)-3-cyclopenta-2,4-dien-1-ylidene-1-(2-difluoroboranyloxy-6-methoxyphenyl)prop-1-en-1-olate;iron(2+) is sourced from PubChem (CID 71592751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).