tert-butylcyclopentane;ditert-butyl(cyclopenta-2,4-dien-1-ylmethyl)phosphane;iron

C23H37FeP-6 — CID 87326518

IUPACtert-butylcyclopentane;ditert-butyl(cyclopenta-2,4-dien-1-ylmethyl)phosphane;iron
SMILESCC(C)(C)P(C[c-]1cccc1)C(C)(C)C.CC(C)(C)[c-]1[cH-][cH-][cH-][cH-]1.[Fe]
InChIInChI=1S/C14H24P.C9H13.Fe/c1-13(2,3)15(14(4,5)6)11-12-9-7-8-10-12;1-9(2,3)8-6-4-5-7-8;/h7-10H,11H2,1-6H3;4-7H,1-3H3;/q-1;-5;
InChIKeyQNRAZFCSMGKFLS-UHFFFAOYSA-N
MW400.37 g/mol
LogP7.68
Rot. Bonds2

About tert-butylcyclopentane;ditert-butyl(cyclopenta-2,4-dien-1-ylmethyl)phosphane;iron

tert-butylcyclopentane;ditert-butyl(cyclopenta-2,4-dien-1-ylmethyl)phosphane;iron (PubChem CID 87326518) has the molecular formula C23H37FeP-6 and a molecular weight of 400.37 g/mol. Its IUPAC name is tert-butylcyclopentane;ditert-butyl(cyclopenta-2,4-dien-1-ylmethyl)phosphane;iron.

Molecular Properties

Compound Nametert-butylcyclopentane;ditert-butyl(cyclopenta-2,4-dien-1-ylmethyl)phosphane;iron
PubChem CID87326518
Molecular FormulaC23H37FeP-6
Molecular Weight400.37 g/mol
Exact Mass400.20
IUPAC Nametert-butylcyclopentane;ditert-butyl(cyclopenta-2,4-dien-1-ylmethyl)phosphane;iron
SMILESCC(C)(C)P(C[c-]1cccc1)C(C)(C)C.CC(C)(C)[c-]1[cH-][cH-][cH-][cH-]1.[Fe]
InChIInChI=1S/C14H24P.C9H13.Fe/c1-13(2,3)15(14(4,5)6)11-12-9-7-8-10-12;1-9(2,3)8-6-4-5-7-8;/h7-10H,11H2,1-6H3;4-7H,1-3H3;/q-1;-5;
InChIKeyQNRAZFCSMGKFLS-UHFFFAOYSA-N
XLogP7.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.37
LogP ≤ 57.68
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 tert-butylcyclopentane;ditert-butyl(cyclopenta-2,4-dien-1-ylmethyl)phosphane;iron?
The IUPAC name of tert-butylcyclopentane;ditert-butyl(cyclopenta-2,4-dien-1-ylmethyl)phosphane;iron (CID 87326518) is tert-butylcyclopentane;ditert-butyl(cyclopenta-2,4-dien-1-ylmethyl)phosphane;iron.
What is the SMILES notation for tert-butylcyclopentane;ditert-butyl(cyclopenta-2,4-dien-1-ylmethyl)phosphane;iron?
The canonical SMILES for tert-butylcyclopentane;ditert-butyl(cyclopenta-2,4-dien-1-ylmethyl)phosphane;iron is CC(C)(C)P(C[c-]1cccc1)C(C)(C)C.CC(C)(C)[c-]1[cH-][cH-][cH-][cH-]1.[Fe].
What is the InChIKey of tert-butylcyclopentane;ditert-butyl(cyclopenta-2,4-dien-1-ylmethyl)phosphane;iron?
The InChIKey is QNRAZFCSMGKFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24P.C9H13.Fe/c1-13(2,3)15(14(4,5)6)11-12-9-7-8-10-12;1-9(2,3)8-6-4-5-7-8;/h7-10H,11H2,1-6H3;4-7H,1-3H3;/q-1;-5;.
What are the key properties of tert-butylcyclopentane;ditert-butyl(cyclopenta-2,4-dien-1-ylmethyl)phosphane;iron?
tert-butylcyclopentane;ditert-butyl(cyclopenta-2,4-dien-1-ylmethyl)phosphane;iron has a molecular weight of 400.37 g/mol, XLogP of 7.68, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylcyclopentane;ditert-butyl(cyclopenta-2,4-dien-1-ylmethyl)phosphane;iron is sourced from PubChem (CID 87326518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).