bis(cyclopenta-1,3-diene);1-[2-[2-[1-di(propan-2-yl)phosphanylethyl]cyclopenta-2,4-dien-1-yl]cyclopenta-1,4-dien-1-yl]ethyl-di(propan-2-yl)phosphane;bis(iron(2+))

C36H52Fe2P2 — CID 158951893

IUPACbis(cyclopenta-1,3-diene);1-[2-[2-[1-di(propan-2-yl)phosphanylethyl]cyclopenta-2,4-dien-1-yl]cyclopenta-1,4-dien-1-yl]ethyl-di(propan-2-yl)phosphane;bis(iron(2+))
SMILESCC(C)P(C(C)C)C(C)c1cc[cH-]c1-[c-]1cccc1C(C)P(C(C)C)C(C)C.[Fe+2].[Fe+2].c1cc[cH-]c1.c1cc[cH-]c1
InChIInChI=1S/C26H42P2.2C5H5.2Fe/c1-17(2)27(18(3)4)21(9)23-13-11-15-25(23)26-16-12-14-24(26)22(10)28(19(5)6)20(7)8;2*1-2-4-5-3-1;;/h11-22H,1-10H3;2*1-5H;;/q-2;2*-1;2*+2
InChIKeyJLNNRNJQSCJUNL-UHFFFAOYSA-N
MW658.45 g/mol
LogP12.32
Rot. Bonds9

About bis(cyclopenta-1,3-diene);1-[2-[2-[1-di(propan-2-yl)phosphanylethyl]cyclopenta-2,4-dien-1-yl]cyclopenta-1,4-dien-1-yl]ethyl-di(propan-2-yl)phosphane;bis(iron(2+))

bis(cyclopenta-1,3-diene);1-[2-[2-[1-di(propan-2-yl)phosphanylethyl]cyclopenta-2,4-dien-1-yl]cyclopenta-1,4-dien-1-yl]ethyl-di(propan-2-yl)phosphane;bis(iron(2+)) (PubChem CID 158951893) has the molecular formula C36H52Fe2P2 and a molecular weight of 658.45 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);1-[2-[2-[1-di(propan-2-yl)phosphanylethyl]cyclopenta-2,4-dien-1-yl]cyclopenta-1,4-dien-1-yl]ethyl-di(propan-2-yl)phosphane;bis(iron(2+)).

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);1-[2-[2-[1-di(propan-2-yl)phosphanylethyl]cyclopenta-2,4-dien-1-yl]cyclopenta-1,4-dien-1-yl]ethyl-di(propan-2-yl)phosphane;bis(iron(2+))
PubChem CID158951893
Molecular FormulaC36H52Fe2P2
Molecular Weight658.45 g/mol
Exact Mass658.22
IUPAC Namebis(cyclopenta-1,3-diene);1-[2-[2-[1-di(propan-2-yl)phosphanylethyl]cyclopenta-2,4-dien-1-yl]cyclopenta-1,4-dien-1-yl]ethyl-di(propan-2-yl)phosphane;bis(iron(2+))
SMILESCC(C)P(C(C)C)C(C)c1cc[cH-]c1-[c-]1cccc1C(C)P(C(C)C)C(C)C.[Fe+2].[Fe+2].c1cc[cH-]c1.c1cc[cH-]c1
InChIInChI=1S/C26H42P2.2C5H5.2Fe/c1-17(2)27(18(3)4)21(9)23-13-11-15-25(23)26-16-12-14-24(26)22(10)28(19(5)6)20(7)8;2*1-2-4-5-3-1;;/h11-22H,1-10H3;2*1-5H;;/q-2;2*-1;2*+2
InChIKeyJLNNRNJQSCJUNL-UHFFFAOYSA-N
XLogP12.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.45
LogP ≤ 512.32
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-1,3-diene);1-[2-[2-[1-di(propan-2-yl)phosphanylethyl]cyclopenta-2,4-dien-1-yl]cyclopenta-1,4-dien-1-yl]ethyl-di(propan-2-yl)phosphane;bis(iron(2+))?
The IUPAC name of bis(cyclopenta-1,3-diene);1-[2-[2-[1-di(propan-2-yl)phosphanylethyl]cyclopenta-2,4-dien-1-yl]cyclopenta-1,4-dien-1-yl]ethyl-di(propan-2-yl)phosphane;bis(iron(2+)) (CID 158951893) is bis(cyclopenta-1,3-diene);1-[2-[2-[1-di(propan-2-yl)phosphanylethyl]cyclopenta-2,4-dien-1-yl]cyclopenta-1,4-dien-1-yl]ethyl-di(propan-2-yl)phosphane;bis(iron(2+)).
What is the SMILES notation for bis(cyclopenta-1,3-diene);1-[2-[2-[1-di(propan-2-yl)phosphanylethyl]cyclopenta-2,4-dien-1-yl]cyclopenta-1,4-dien-1-yl]ethyl-di(propan-2-yl)phosphane;bis(iron(2+))?
The canonical SMILES for bis(cyclopenta-1,3-diene);1-[2-[2-[1-di(propan-2-yl)phosphanylethyl]cyclopenta-2,4-dien-1-yl]cyclopenta-1,4-dien-1-yl]ethyl-di(propan-2-yl)phosphane;bis(iron(2+)) is CC(C)P(C(C)C)C(C)c1cc[cH-]c1-[c-]1cccc1C(C)P(C(C)C)C(C)C.[Fe+2].[Fe+2].c1cc[cH-]c1.c1cc[cH-]c1.
What is the InChIKey of bis(cyclopenta-1,3-diene);1-[2-[2-[1-di(propan-2-yl)phosphanylethyl]cyclopenta-2,4-dien-1-yl]cyclopenta-1,4-dien-1-yl]ethyl-di(propan-2-yl)phosphane;bis(iron(2+))?
The InChIKey is JLNNRNJQSCJUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42P2.2C5H5.2Fe/c1-17(2)27(18(3)4)21(9)23-13-11-15-25(23)26-16-12-14-24(26)22(10)28(19(5)6)20(7)8;2*1-2-4-5-3-1;;/h11-22H,1-10H3;2*1-5H;;/q-2;2*-1;2*+2.
What are the key properties of bis(cyclopenta-1,3-diene);1-[2-[2-[1-di(propan-2-yl)phosphanylethyl]cyclopenta-2,4-dien-1-yl]cyclopenta-1,4-dien-1-yl]ethyl-di(propan-2-yl)phosphane;bis(iron(2+))?
bis(cyclopenta-1,3-diene);1-[2-[2-[1-di(propan-2-yl)phosphanylethyl]cyclopenta-2,4-dien-1-yl]cyclopenta-1,4-dien-1-yl]ethyl-di(propan-2-yl)phosphane;bis(iron(2+)) has a molecular weight of 658.45 g/mol, XLogP of 12.32, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopenta-1,3-diene);1-[2-[2-[1-di(propan-2-yl)phosphanylethyl]cyclopenta-2,4-dien-1-yl]cyclopenta-1,4-dien-1-yl]ethyl-di(propan-2-yl)phosphane;bis(iron(2+)) is sourced from PubChem (CID 158951893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).