cyclopenta-1,3-diene;ditert-butyl-[[3-cyclohexa-2,4-dien-1-ylidene-5-(ditert-butylphosphanylmethyl)cyclopenta-1,4-dien-1-yl]methyl]phosphane;iron(2+)

C34H52FeP2 — CID 158893056

IUPACcyclopenta-1,3-diene;ditert-butyl-[[3-cyclohexa-2,4-dien-1-ylidene-5-(ditert-butylphosphanylmethyl)cyclopenta-1,4-dien-1-yl]methyl]phosphane;iron(2+)
SMILESCC(C)(C)P(CC1=CC(=C2C=CC=C[CH-]2)C=C1CP(C(C)(C)C)C(C)(C)C)C(C)(C)C.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C29H47P2.C5H5.Fe/c1-26(2,3)30(27(4,5)6)20-24-18-23(22-16-14-13-15-17-22)19-25(24)21-31(28(7,8)9)29(10,11)12;1-2-4-5-3-1;/h13-19H,20-21H2,1-12H3;1-5H;/q2*-1;+2
InChIKeyJEMBWYYXEQDZIZ-UHFFFAOYSA-N
MW578.58 g/mol
LogP11.04
Rot. Bonds4

About cyclopenta-1,3-diene;ditert-butyl-[[3-cyclohexa-2,4-dien-1-ylidene-5-(ditert-butylphosphanylmethyl)cyclopenta-1,4-dien-1-yl]methyl]phosphane;iron(2+)

cyclopenta-1,3-diene;ditert-butyl-[[3-cyclohexa-2,4-dien-1-ylidene-5-(ditert-butylphosphanylmethyl)cyclopenta-1,4-dien-1-yl]methyl]phosphane;iron(2+) (PubChem CID 158893056) has the molecular formula C34H52FeP2 and a molecular weight of 578.58 g/mol. Its IUPAC name is cyclopenta-1,3-diene;ditert-butyl-[[3-cyclohexa-2,4-dien-1-ylidene-5-(ditert-butylphosphanylmethyl)cyclopenta-1,4-dien-1-yl]methyl]phosphane;iron(2+).

Molecular Properties

Compound Namecyclopenta-1,3-diene;ditert-butyl-[[3-cyclohexa-2,4-dien-1-ylidene-5-(ditert-butylphosphanylmethyl)cyclopenta-1,4-dien-1-yl]methyl]phosphane;iron(2+)
PubChem CID158893056
Molecular FormulaC34H52FeP2
Molecular Weight578.58 g/mol
Exact Mass578.29
IUPAC Namecyclopenta-1,3-diene;ditert-butyl-[[3-cyclohexa-2,4-dien-1-ylidene-5-(ditert-butylphosphanylmethyl)cyclopenta-1,4-dien-1-yl]methyl]phosphane;iron(2+)
SMILESCC(C)(C)P(CC1=CC(=C2C=CC=C[CH-]2)C=C1CP(C(C)(C)C)C(C)(C)C)C(C)(C)C.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C29H47P2.C5H5.Fe/c1-26(2,3)30(27(4,5)6)20-24-18-23(22-16-14-13-15-17-22)19-25(24)21-31(28(7,8)9)29(10,11)12;1-2-4-5-3-1;/h13-19H,20-21H2,1-12H3;1-5H;/q2*-1;+2
InChIKeyJEMBWYYXEQDZIZ-UHFFFAOYSA-N
XLogP11.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.58
LogP ≤ 511.04
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-1,3-diene;ditert-butyl-[[3-cyclohexa-2,4-dien-1-ylidene-5-(ditert-butylphosphanylmethyl)cyclopenta-1,4-dien-1-yl]methyl]phosphane;iron(2+)?
The IUPAC name of cyclopenta-1,3-diene;ditert-butyl-[[3-cyclohexa-2,4-dien-1-ylidene-5-(ditert-butylphosphanylmethyl)cyclopenta-1,4-dien-1-yl]methyl]phosphane;iron(2+) (CID 158893056) is cyclopenta-1,3-diene;ditert-butyl-[[3-cyclohexa-2,4-dien-1-ylidene-5-(ditert-butylphosphanylmethyl)cyclopenta-1,4-dien-1-yl]methyl]phosphane;iron(2+).
What is the SMILES notation for cyclopenta-1,3-diene;ditert-butyl-[[3-cyclohexa-2,4-dien-1-ylidene-5-(ditert-butylphosphanylmethyl)cyclopenta-1,4-dien-1-yl]methyl]phosphane;iron(2+)?
The canonical SMILES for cyclopenta-1,3-diene;ditert-butyl-[[3-cyclohexa-2,4-dien-1-ylidene-5-(ditert-butylphosphanylmethyl)cyclopenta-1,4-dien-1-yl]methyl]phosphane;iron(2+) is CC(C)(C)P(CC1=CC(=C2C=CC=C[CH-]2)C=C1CP(C(C)(C)C)C(C)(C)C)C(C)(C)C.[Fe+2].c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;ditert-butyl-[[3-cyclohexa-2,4-dien-1-ylidene-5-(ditert-butylphosphanylmethyl)cyclopenta-1,4-dien-1-yl]methyl]phosphane;iron(2+)?
The InChIKey is JEMBWYYXEQDZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47P2.C5H5.Fe/c1-26(2,3)30(27(4,5)6)20-24-18-23(22-16-14-13-15-17-22)19-25(24)21-31(28(7,8)9)29(10,11)12;1-2-4-5-3-1;/h13-19H,20-21H2,1-12H3;1-5H;/q2*-1;+2.
What are the key properties of cyclopenta-1,3-diene;ditert-butyl-[[3-cyclohexa-2,4-dien-1-ylidene-5-(ditert-butylphosphanylmethyl)cyclopenta-1,4-dien-1-yl]methyl]phosphane;iron(2+)?
cyclopenta-1,3-diene;ditert-butyl-[[3-cyclohexa-2,4-dien-1-ylidene-5-(ditert-butylphosphanylmethyl)cyclopenta-1,4-dien-1-yl]methyl]phosphane;iron(2+) has a molecular weight of 578.58 g/mol, XLogP of 11.04, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;ditert-butyl-[[3-cyclohexa-2,4-dien-1-ylidene-5-(ditert-butylphosphanylmethyl)cyclopenta-1,4-dien-1-yl]methyl]phosphane;iron(2+) is sourced from PubChem (CID 158893056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).