cyclopenta-1,4-dien-1-yl(diphenyl)phosphane;cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;iron(3+);1-oxidopyridin-1-ium-2-thiolate

C39H32FeNOP2S — CID 134814604

IUPACcyclopenta-1,4-dien-1-yl(diphenyl)phosphane;cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;iron(3+);1-oxidopyridin-1-ium-2-thiolate
SMILES[Fe+3].[O-][n+]1ccccc1[S-].c1ccc(P(c2ccccc2)[c-]2cccc2)cc1.c1ccc(P(c2ccccc2)c2cc[cH-]c2)cc1
InChIInChI=1S/2C17H14P.C5H5NOS.Fe/c2*1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;7-6-4-2-1-3-5(6)8;/h2*1-14H;1-4,8H;/q2*-1;;+3/p-1
InChIKeyZCRPXAKNZWLTAD-UHFFFAOYSA-M
MW680.55 g/mol
LogP6.55
Rot. Bonds6

About cyclopenta-1,4-dien-1-yl(diphenyl)phosphane;cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;iron(3+);1-oxidopyridin-1-ium-2-thiolate

cyclopenta-1,4-dien-1-yl(diphenyl)phosphane;cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;iron(3+);1-oxidopyridin-1-ium-2-thiolate (PubChem CID 134814604) has the molecular formula C39H32FeNOP2S and a molecular weight of 680.55 g/mol. Its IUPAC name is cyclopenta-1,4-dien-1-yl(diphenyl)phosphane;cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;iron(3+);1-oxidopyridin-1-ium-2-thiolate.

Molecular Properties

Compound Namecyclopenta-1,4-dien-1-yl(diphenyl)phosphane;cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;iron(3+);1-oxidopyridin-1-ium-2-thiolate
PubChem CID134814604
Molecular FormulaC39H32FeNOP2S
Molecular Weight680.55 g/mol
Exact Mass680.10
IUPAC Namecyclopenta-1,4-dien-1-yl(diphenyl)phosphane;cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;iron(3+);1-oxidopyridin-1-ium-2-thiolate
SMILES[Fe+3].[O-][n+]1ccccc1[S-].c1ccc(P(c2ccccc2)[c-]2cccc2)cc1.c1ccc(P(c2ccccc2)c2cc[cH-]c2)cc1
InChIInChI=1S/2C17H14P.C5H5NOS.Fe/c2*1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;7-6-4-2-1-3-5(6)8;/h2*1-14H;1-4,8H;/q2*-1;;+3/p-1
InChIKeyZCRPXAKNZWLTAD-UHFFFAOYSA-M
XLogP6.55
TPSA26.94 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.55
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,4-dien-1-yl(diphenyl)phosphane;cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;iron(3+);1-oxidopyridin-1-ium-2-thiolate?
The IUPAC name of cyclopenta-1,4-dien-1-yl(diphenyl)phosphane;cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;iron(3+);1-oxidopyridin-1-ium-2-thiolate (CID 134814604) is cyclopenta-1,4-dien-1-yl(diphenyl)phosphane;cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;iron(3+);1-oxidopyridin-1-ium-2-thiolate.
What is the SMILES notation for cyclopenta-1,4-dien-1-yl(diphenyl)phosphane;cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;iron(3+);1-oxidopyridin-1-ium-2-thiolate?
The canonical SMILES for cyclopenta-1,4-dien-1-yl(diphenyl)phosphane;cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;iron(3+);1-oxidopyridin-1-ium-2-thiolate is [Fe+3].[O-][n+]1ccccc1[S-].c1ccc(P(c2ccccc2)[c-]2cccc2)cc1.c1ccc(P(c2ccccc2)c2cc[cH-]c2)cc1.
What is the InChIKey of cyclopenta-1,4-dien-1-yl(diphenyl)phosphane;cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;iron(3+);1-oxidopyridin-1-ium-2-thiolate?
The InChIKey is ZCRPXAKNZWLTAD-UHFFFAOYSA-M. The full InChI is InChI=1S/2C17H14P.C5H5NOS.Fe/c2*1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;7-6-4-2-1-3-5(6)8;/h2*1-14H;1-4,8H;/q2*-1;;+3/p-1.
What are the key properties of cyclopenta-1,4-dien-1-yl(diphenyl)phosphane;cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;iron(3+);1-oxidopyridin-1-ium-2-thiolate?
cyclopenta-1,4-dien-1-yl(diphenyl)phosphane;cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;iron(3+);1-oxidopyridin-1-ium-2-thiolate has a molecular weight of 680.55 g/mol, XLogP of 6.55, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,4-dien-1-yl(diphenyl)phosphane;cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;iron(3+);1-oxidopyridin-1-ium-2-thiolate is sourced from PubChem (CID 134814604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).