cyclopenta-2,4-dien-1-yl-bis[4-(trifluoromethyl)phenyl]phosphane;cyclopentane;iron

C24H17F6FeP-6 — CID 87553013

IUPACcyclopenta-2,4-dien-1-yl-bis[4-(trifluoromethyl)phenyl]phosphane;cyclopentane;iron
SMILESFC(F)(F)c1ccc(P(c2ccc(C(F)(F)F)cc2)[c-]2cccc2)cc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C19H12F6P.C5H5.Fe/c20-18(21,22)13-5-9-16(10-6-13)26(15-3-1-2-4-15)17-11-7-14(8-12-17)19(23,24)25;1-2-4-5-3-1;/h1-12H;1-5H;/q-1;-5;
InChIKeyCHJLMSNVQIGFLG-UHFFFAOYSA-N
MW506.21 g/mol
LogP6.60
Rot. Bonds3

About cyclopenta-2,4-dien-1-yl-bis[4-(trifluoromethyl)phenyl]phosphane;cyclopentane;iron

cyclopenta-2,4-dien-1-yl-bis[4-(trifluoromethyl)phenyl]phosphane;cyclopentane;iron (PubChem CID 87553013) has the molecular formula C24H17F6FeP-6 and a molecular weight of 506.21 g/mol. Its IUPAC name is cyclopenta-2,4-dien-1-yl-bis[4-(trifluoromethyl)phenyl]phosphane;cyclopentane;iron.

Molecular Properties

Compound Namecyclopenta-2,4-dien-1-yl-bis[4-(trifluoromethyl)phenyl]phosphane;cyclopentane;iron
PubChem CID87553013
Molecular FormulaC24H17F6FeP-6
Molecular Weight506.21 g/mol
Exact Mass506.04
IUPAC Namecyclopenta-2,4-dien-1-yl-bis[4-(trifluoromethyl)phenyl]phosphane;cyclopentane;iron
SMILESFC(F)(F)c1ccc(P(c2ccc(C(F)(F)F)cc2)[c-]2cccc2)cc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C19H12F6P.C5H5.Fe/c20-18(21,22)13-5-9-16(10-6-13)26(15-3-1-2-4-15)17-11-7-14(8-12-17)19(23,24)25;1-2-4-5-3-1;/h1-12H;1-5H;/q-1;-5;
InChIKeyCHJLMSNVQIGFLG-UHFFFAOYSA-N
XLogP6.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.21
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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 cyclopenta-2,4-dien-1-yl-bis[4-(trifluoromethyl)phenyl]phosphane;cyclopentane;iron?
The IUPAC name of cyclopenta-2,4-dien-1-yl-bis[4-(trifluoromethyl)phenyl]phosphane;cyclopentane;iron (CID 87553013) is cyclopenta-2,4-dien-1-yl-bis[4-(trifluoromethyl)phenyl]phosphane;cyclopentane;iron.
What is the SMILES notation for cyclopenta-2,4-dien-1-yl-bis[4-(trifluoromethyl)phenyl]phosphane;cyclopentane;iron?
The canonical SMILES for cyclopenta-2,4-dien-1-yl-bis[4-(trifluoromethyl)phenyl]phosphane;cyclopentane;iron is FC(F)(F)c1ccc(P(c2ccc(C(F)(F)F)cc2)[c-]2cccc2)cc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.
What is the InChIKey of cyclopenta-2,4-dien-1-yl-bis[4-(trifluoromethyl)phenyl]phosphane;cyclopentane;iron?
The InChIKey is CHJLMSNVQIGFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F6P.C5H5.Fe/c20-18(21,22)13-5-9-16(10-6-13)26(15-3-1-2-4-15)17-11-7-14(8-12-17)19(23,24)25;1-2-4-5-3-1;/h1-12H;1-5H;/q-1;-5;.
What are the key properties of cyclopenta-2,4-dien-1-yl-bis[4-(trifluoromethyl)phenyl]phosphane;cyclopentane;iron?
cyclopenta-2,4-dien-1-yl-bis[4-(trifluoromethyl)phenyl]phosphane;cyclopentane;iron has a molecular weight of 506.21 g/mol, XLogP of 6.60, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-2,4-dien-1-yl-bis[4-(trifluoromethyl)phenyl]phosphane;cyclopentane;iron is sourced from PubChem (CID 87553013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).