(Z)-1-(5-chloro-2-difluoroboranyloxyphenyl)-3-cyclopenta-2,4-dien-1-ylideneprop-1-en-1-olate;cyclopenta-1,3-diene;iron(2+)

C19H14BClF2FeO2 — CID 71592857

IUPAC(Z)-1-(5-chloro-2-difluoroboranyloxyphenyl)-3-cyclopenta-2,4-dien-1-ylideneprop-1-en-1-olate;cyclopenta-1,3-diene;iron(2+)
SMILES[Fe+2].[O-]/C(=C\C=C1C=CC=C1)c1cc(Cl)ccc1OB(F)F.c1cc[cH-]c1
InChIInChI=1S/C14H10BClF2O2.C5H5.Fe/c16-11-6-8-14(20-15(17)18)12(9-11)13(19)7-5-10-3-1-2-4-10;1-2-4-5-3-1;/h1-9,19H;1-5H;/q;-1;+2/p-1/b13-7-;;
InChIKeyCAUSHPGBVBYFAX-ZFPLEQNJSA-M
MW414.43 g/mol
LogP4.80
Rot. Bonds4

About (Z)-1-(5-chloro-2-difluoroboranyloxyphenyl)-3-cyclopenta-2,4-dien-1-ylideneprop-1-en-1-olate;cyclopenta-1,3-diene;iron(2+)

(Z)-1-(5-chloro-2-difluoroboranyloxyphenyl)-3-cyclopenta-2,4-dien-1-ylideneprop-1-en-1-olate;cyclopenta-1,3-diene;iron(2+) (PubChem CID 71592857) has the molecular formula C19H14BClF2FeO2 and a molecular weight of 414.43 g/mol. Its IUPAC name is (Z)-1-(5-chloro-2-difluoroboranyloxyphenyl)-3-cyclopenta-2,4-dien-1-ylideneprop-1-en-1-olate;cyclopenta-1,3-diene;iron(2+).

Molecular Properties

Compound Name(Z)-1-(5-chloro-2-difluoroboranyloxyphenyl)-3-cyclopenta-2,4-dien-1-ylideneprop-1-en-1-olate;cyclopenta-1,3-diene;iron(2+)
PubChem CID71592857
Molecular FormulaC19H14BClF2FeO2
Molecular Weight414.43 g/mol
Exact Mass414.01
IUPAC Name(Z)-1-(5-chloro-2-difluoroboranyloxyphenyl)-3-cyclopenta-2,4-dien-1-ylideneprop-1-en-1-olate;cyclopenta-1,3-diene;iron(2+)
SMILES[Fe+2].[O-]/C(=C\C=C1C=CC=C1)c1cc(Cl)ccc1OB(F)F.c1cc[cH-]c1
InChIInChI=1S/C14H10BClF2O2.C5H5.Fe/c16-11-6-8-14(20-15(17)18)12(9-11)13(19)7-5-10-3-1-2-4-10;1-2-4-5-3-1;/h1-9,19H;1-5H;/q;-1;+2/p-1/b13-7-;;
InChIKeyCAUSHPGBVBYFAX-ZFPLEQNJSA-M
XLogP4.80
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (Z)-1-(5-chloro-2-difluoroboranyloxyphenyl)-3-cyclopenta-2,4-dien-1-ylideneprop-1-en-1-olate;cyclopenta-1,3-diene;iron(2+) with MolForge

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Related Compounds

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
cyclopenta-1,3-diene;3-cyclopenta-2,4-dien-1-ylidene-1-phenylprop-1-en-1-olate;iron(2+)
CID 57351793
cyclopenta-1,3-diene;(E)-3-cyclopenta-2,4-dien-1-ylidene-1-ethoxyprop-1-en-1-olate;iron(2+)
CID 50909408
(2-bromophenyl)-cyclopenta-2,4-dien-1-ylidenemethanolate;cyclopenta-1,3-diene;iron(2+)
CID 131722396
cyclopenta-1,3-diene;(2-fluorocyclopenta-2,4-dien-1-ylidene)-(2-fluorophenyl)methanolate;iron(2+)
CID 175720189
5-chloro-2-methoxybenzoate
CID 6933314
sodium 3-[5-chloro-2-(difluoromethoxy)phenyl]-3-oxoprop-1-en-1-olate
CID 164672404
cyclopenta-1,3-diene;(4-cyclopenta-2,4-dien-1-ylidenecyclohexa-2,5-dien-1-ylidene)-hydroxymethanolate
CID 90480818
5-chloro-2-[difluoro(phosphanyl)methoxy]benzoic acid
CID 167055994
4-chloro-1-(4-chloro-2-fluorophenoxy)-2-fluorobenzene
CID 142784638
2-[(4-chloro-2-formylphenoxy)methyl]benzoic acid
CID 143555960
chloro(cyclopenta-2,4-dien-1-ylidene)methanol;cobalt;cyclopenta-1,3-diene
CID 167440879

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(5-chloro-2-difluoroboranyloxyphenyl)-3-cyclopenta-2,4-dien-1-ylideneprop-1-en-1-olate;cyclopenta-1,3-diene;iron(2+)?
The IUPAC name of (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) is (Z)-1-(5-chloro-2-difluoroboranyloxyphenyl)-3-cyclopenta-2,4-dien-1-ylideneprop-1-en-1-olate;cyclopenta-1,3-diene;iron(2+).
What is the SMILES notation for (Z)-1-(5-chloro-2-difluoroboranyloxyphenyl)-3-cyclopenta-2,4-dien-1-ylideneprop-1-en-1-olate;cyclopenta-1,3-diene;iron(2+)?
The canonical SMILES for (Z)-1-(5-chloro-2-difluoroboranyloxyphenyl)-3-cyclopenta-2,4-dien-1-ylideneprop-1-en-1-olate;cyclopenta-1,3-diene;iron(2+) is [Fe+2].[O-]/C(=C\C=C1C=CC=C1)c1cc(Cl)ccc1OB(F)F.c1cc[cH-]c1.
What is the InChIKey of (Z)-1-(5-chloro-2-difluoroboranyloxyphenyl)-3-cyclopenta-2,4-dien-1-ylideneprop-1-en-1-olate;cyclopenta-1,3-diene;iron(2+)?
The InChIKey is CAUSHPGBVBYFAX-ZFPLEQNJSA-M. The full InChI is InChI=1S/C14H10BClF2O2.C5H5.Fe/c16-11-6-8-14(20-15(17)18)12(9-11)13(19)7-5-10-3-1-2-4-10;1-2-4-5-3-1;/h1-9,19H;1-5H;/q;-1;+2/p-1/b13-7-;;.
What are the key properties of (Z)-1-(5-chloro-2-difluoroboranyloxyphenyl)-3-cyclopenta-2,4-dien-1-ylideneprop-1-en-1-olate;cyclopenta-1,3-diene;iron(2+)?
(Z)-1-(5-chloro-2-difluoroboranyloxyphenyl)-3-cyclopenta-2,4-dien-1-ylideneprop-1-en-1-olate;cyclopenta-1,3-diene;iron(2+) has a molecular weight of 414.43 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(5-chloro-2-difluoroboranyloxyphenyl)-3-cyclopenta-2,4-dien-1-ylideneprop-1-en-1-olate;cyclopenta-1,3-diene;iron(2+) is sourced from PubChem (CID 71592857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).