5-tert-butylcyclopenta-1,3-diene;(2-tert-butylcyclopentyl)phosphane;iron

C18H27FeP-6 — CID 90370386

IUPAC5-tert-butylcyclopenta-1,3-diene;(2-tert-butylcyclopentyl)phosphane;iron
SMILESCC(C)(C)[c-]1[cH-][cH-][cH-][c-]1P.CC(C)(C)[c-]1cccc1.[Fe]
InChIInChI=1S/C9H14P.C9H13.Fe/c1-9(2,3)7-5-4-6-8(7)10;1-9(2,3)8-6-4-5-7-8;/h4-6H,10H2,1-3H3;4-7H,1-3H3;/q-5;-1;
InChIKeyACKVREMUMVFIEO-UHFFFAOYSA-N
MW330.23 g/mol
LogP4.90
Rot. Bonds

About 5-tert-butylcyclopenta-1,3-diene;(2-tert-butylcyclopentyl)phosphane;iron

5-tert-butylcyclopenta-1,3-diene;(2-tert-butylcyclopentyl)phosphane;iron (PubChem CID 90370386) has the molecular formula C18H27FeP-6 and a molecular weight of 330.23 g/mol. Its IUPAC name is 5-tert-butylcyclopenta-1,3-diene;(2-tert-butylcyclopentyl)phosphane;iron.

Molecular Properties

Compound Name5-tert-butylcyclopenta-1,3-diene;(2-tert-butylcyclopentyl)phosphane;iron
PubChem CID90370386
Molecular FormulaC18H27FeP-6
Molecular Weight330.23 g/mol
Exact Mass330.12
IUPAC Name5-tert-butylcyclopenta-1,3-diene;(2-tert-butylcyclopentyl)phosphane;iron
SMILESCC(C)(C)[c-]1[cH-][cH-][cH-][c-]1P.CC(C)(C)[c-]1cccc1.[Fe]
InChIInChI=1S/C9H14P.C9H13.Fe/c1-9(2,3)7-5-4-6-8(7)10;1-9(2,3)8-6-4-5-7-8;/h4-6H,10H2,1-3H3;4-7H,1-3H3;/q-5;-1;
InChIKeyACKVREMUMVFIEO-UHFFFAOYSA-N
XLogP4.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 54.90
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 5-tert-butylcyclopenta-1,3-diene;(2-tert-butylcyclopentyl)phosphane;iron?
The IUPAC name of 5-tert-butylcyclopenta-1,3-diene;(2-tert-butylcyclopentyl)phosphane;iron (CID 90370386) is 5-tert-butylcyclopenta-1,3-diene;(2-tert-butylcyclopentyl)phosphane;iron.
What is the SMILES notation for 5-tert-butylcyclopenta-1,3-diene;(2-tert-butylcyclopentyl)phosphane;iron?
The canonical SMILES for 5-tert-butylcyclopenta-1,3-diene;(2-tert-butylcyclopentyl)phosphane;iron is CC(C)(C)[c-]1[cH-][cH-][cH-][c-]1P.CC(C)(C)[c-]1cccc1.[Fe].
What is the InChIKey of 5-tert-butylcyclopenta-1,3-diene;(2-tert-butylcyclopentyl)phosphane;iron?
The InChIKey is ACKVREMUMVFIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14P.C9H13.Fe/c1-9(2,3)7-5-4-6-8(7)10;1-9(2,3)8-6-4-5-7-8;/h4-6H,10H2,1-3H3;4-7H,1-3H3;/q-5;-1;.
What are the key properties of 5-tert-butylcyclopenta-1,3-diene;(2-tert-butylcyclopentyl)phosphane;iron?
5-tert-butylcyclopenta-1,3-diene;(2-tert-butylcyclopentyl)phosphane;iron has a molecular weight of 330.23 g/mol, XLogP of 4.90, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butylcyclopenta-1,3-diene;(2-tert-butylcyclopentyl)phosphane;iron is sourced from PubChem (CID 90370386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).