cyclopenta-1,3-diene;ditert-butyl-[(1S)-1-(2-dinaphthalen-1-ylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]phosphane;iron(2+)

C40H44FeP2 — CID 71310471

IUPACcyclopenta-1,3-diene;ditert-butyl-[(1S)-1-(2-dinaphthalen-1-ylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]phosphane;iron(2+)
SMILESC[C@@H](c1cc[cH-]c1P(c1cccc2ccccc12)c1cccc2ccccc12)P(C(C)(C)C)C(C)(C)C.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C35H39P2.C5H5.Fe/c1-25(37(34(2,3)4)35(5,6)7)28-21-14-24-31(28)36(32-22-12-17-26-15-8-10-19-29(26)32)33-23-13-18-27-16-9-11-20-30(27)33;1-2-4-5-3-1;/h8-25H,1-7H3;1-5H;/q2*-1;+2/t25-;;/m0../s1
InChIKeyFMKCFHDNLJFVRE-WLOLSGMKSA-N
MW642.59 g/mol
LogP11.01
Rot. Bonds5

About cyclopenta-1,3-diene;ditert-butyl-[(1S)-1-(2-dinaphthalen-1-ylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]phosphane;iron(2+)

cyclopenta-1,3-diene;ditert-butyl-[(1S)-1-(2-dinaphthalen-1-ylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]phosphane;iron(2+) (PubChem CID 71310471) has the molecular formula C40H44FeP2 and a molecular weight of 642.59 g/mol. Its IUPAC name is cyclopenta-1,3-diene;ditert-butyl-[(1S)-1-(2-dinaphthalen-1-ylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]phosphane;iron(2+).

Molecular Properties

Compound Namecyclopenta-1,3-diene;ditert-butyl-[(1S)-1-(2-dinaphthalen-1-ylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]phosphane;iron(2+)
PubChem CID71310471
Molecular FormulaC40H44FeP2
Molecular Weight642.59 g/mol
Exact Mass642.23
IUPAC Namecyclopenta-1,3-diene;ditert-butyl-[(1S)-1-(2-dinaphthalen-1-ylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]phosphane;iron(2+)
SMILESC[C@@H](c1cc[cH-]c1P(c1cccc2ccccc12)c1cccc2ccccc12)P(C(C)(C)C)C(C)(C)C.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C35H39P2.C5H5.Fe/c1-25(37(34(2,3)4)35(5,6)7)28-21-14-24-31(28)36(32-22-12-17-26-15-8-10-19-29(26)32)33-23-13-18-27-16-9-11-20-30(27)33;1-2-4-5-3-1;/h8-25H,1-7H3;1-5H;/q2*-1;+2/t25-;;/m0../s1
InChIKeyFMKCFHDNLJFVRE-WLOLSGMKSA-N
XLogP11.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.59
LogP ≤ 511.01
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-[(1S)-1-(2-dinaphthalen-1-ylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]phosphane;iron(2+)?
The IUPAC name of cyclopenta-1,3-diene;ditert-butyl-[(1S)-1-(2-dinaphthalen-1-ylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]phosphane;iron(2+) (CID 71310471) is cyclopenta-1,3-diene;ditert-butyl-[(1S)-1-(2-dinaphthalen-1-ylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]phosphane;iron(2+).
What is the SMILES notation for cyclopenta-1,3-diene;ditert-butyl-[(1S)-1-(2-dinaphthalen-1-ylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]phosphane;iron(2+)?
The canonical SMILES for cyclopenta-1,3-diene;ditert-butyl-[(1S)-1-(2-dinaphthalen-1-ylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]phosphane;iron(2+) is C[C@@H](c1cc[cH-]c1P(c1cccc2ccccc12)c1cccc2ccccc12)P(C(C)(C)C)C(C)(C)C.[Fe+2].c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;ditert-butyl-[(1S)-1-(2-dinaphthalen-1-ylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]phosphane;iron(2+)?
The InChIKey is FMKCFHDNLJFVRE-WLOLSGMKSA-N. The full InChI is InChI=1S/C35H39P2.C5H5.Fe/c1-25(37(34(2,3)4)35(5,6)7)28-21-14-24-31(28)36(32-22-12-17-26-15-8-10-19-29(26)32)33-23-13-18-27-16-9-11-20-30(27)33;1-2-4-5-3-1;/h8-25H,1-7H3;1-5H;/q2*-1;+2/t25-;;/m0../s1.
What are the key properties of cyclopenta-1,3-diene;ditert-butyl-[(1S)-1-(2-dinaphthalen-1-ylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]phosphane;iron(2+)?
cyclopenta-1,3-diene;ditert-butyl-[(1S)-1-(2-dinaphthalen-1-ylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]phosphane;iron(2+) has a molecular weight of 642.59 g/mol, XLogP of 11.01, 5 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-[(1S)-1-(2-dinaphthalen-1-ylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]phosphane;iron(2+) is sourced from PubChem (CID 71310471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).