bis(cyclopenta-2,4-dien-1-yl(diphenyl)phosphane);iron

C34H20FeP2-10 — CID 11979534

IUPACbis(cyclopenta-2,4-dien-1-yl(diphenyl)phosphane);iron
SMILES[Fe].[c-]1[c-][c-][c-](P(c2ccccc2)c2ccccc2)[c-]1.[c-]1[c-][c-][c-](P(c2ccccc2)c2ccccc2)[c-]1
InChIInChI=1S/2C17H10P.Fe/c2*1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;/h2*1-6,9-12H;/q2*-5;
InChIKeyKNVAAITVNCIMBM-UHFFFAOYSA-N
MW546.33 g/mol
LogP4.73
Rot. Bonds6

About bis(cyclopenta-2,4-dien-1-yl(diphenyl)phosphane);iron

bis(cyclopenta-2,4-dien-1-yl(diphenyl)phosphane);iron (PubChem CID 11979534) has the molecular formula C34H20FeP2-10 and a molecular weight of 546.33 g/mol. Its IUPAC name is bis(cyclopenta-2,4-dien-1-yl(diphenyl)phosphane);iron.

Molecular Properties

Compound Namebis(cyclopenta-2,4-dien-1-yl(diphenyl)phosphane);iron
PubChem CID11979534
Molecular FormulaC34H20FeP2-10
Molecular Weight546.33 g/mol
Exact Mass546.04
IUPAC Namebis(cyclopenta-2,4-dien-1-yl(diphenyl)phosphane);iron
SMILES[Fe].[c-]1[c-][c-][c-](P(c2ccccc2)c2ccccc2)[c-]1.[c-]1[c-][c-][c-](P(c2ccccc2)c2ccccc2)[c-]1
InChIInChI=1S/2C17H10P.Fe/c2*1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;/h2*1-6,9-12H;/q2*-5;
InChIKeyKNVAAITVNCIMBM-UHFFFAOYSA-N
XLogP4.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.33
LogP ≤ 54.73
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 bis(cyclopenta-2,4-dien-1-yl(diphenyl)phosphane);iron?
The IUPAC name of bis(cyclopenta-2,4-dien-1-yl(diphenyl)phosphane);iron (CID 11979534) is bis(cyclopenta-2,4-dien-1-yl(diphenyl)phosphane);iron.
What is the SMILES notation for bis(cyclopenta-2,4-dien-1-yl(diphenyl)phosphane);iron?
The canonical SMILES for bis(cyclopenta-2,4-dien-1-yl(diphenyl)phosphane);iron is [Fe].[c-]1[c-][c-][c-](P(c2ccccc2)c2ccccc2)[c-]1.[c-]1[c-][c-][c-](P(c2ccccc2)c2ccccc2)[c-]1.
What is the InChIKey of bis(cyclopenta-2,4-dien-1-yl(diphenyl)phosphane);iron?
The InChIKey is KNVAAITVNCIMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H10P.Fe/c2*1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;/h2*1-6,9-12H;/q2*-5;.
What are the key properties of bis(cyclopenta-2,4-dien-1-yl(diphenyl)phosphane);iron?
bis(cyclopenta-2,4-dien-1-yl(diphenyl)phosphane);iron has a molecular weight of 546.33 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopenta-2,4-dien-1-yl(diphenyl)phosphane);iron is sourced from PubChem (CID 11979534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).