cyclopentane;ditert-butyl-(2-phenylcyclopenta-2,4-dien-1-yl)phosphane;iron

C24H31FeP-6 — CID 174647542

IUPACcyclopentane;ditert-butyl-(2-phenylcyclopenta-2,4-dien-1-yl)phosphane;iron
SMILESCC(C)(C)P([c-]1cccc1-c1ccccc1)C(C)(C)C.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C19H26P.C5H5.Fe/c1-18(2,3)20(19(4,5)6)17-14-10-13-16(17)15-11-8-7-9-12-15;1-2-4-5-3-1;/h7-14H,1-6H3;1-5H;/q-1;-5;
InChIKeyQSVUBJXTRNQFPN-UHFFFAOYSA-N
MW406.33 g/mol
LogP7.18
Rot. Bonds2

About cyclopentane;ditert-butyl-(2-phenylcyclopenta-2,4-dien-1-yl)phosphane;iron

cyclopentane;ditert-butyl-(2-phenylcyclopenta-2,4-dien-1-yl)phosphane;iron (PubChem CID 174647542) has the molecular formula C24H31FeP-6 and a molecular weight of 406.33 g/mol. Its IUPAC name is cyclopentane;ditert-butyl-(2-phenylcyclopenta-2,4-dien-1-yl)phosphane;iron.

Molecular Properties

Compound Namecyclopentane;ditert-butyl-(2-phenylcyclopenta-2,4-dien-1-yl)phosphane;iron
PubChem CID174647542
Molecular FormulaC24H31FeP-6
Molecular Weight406.33 g/mol
Exact Mass406.15
IUPAC Namecyclopentane;ditert-butyl-(2-phenylcyclopenta-2,4-dien-1-yl)phosphane;iron
SMILESCC(C)(C)P([c-]1cccc1-c1ccccc1)C(C)(C)C.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C19H26P.C5H5.Fe/c1-18(2,3)20(19(4,5)6)17-14-10-13-16(17)15-11-8-7-9-12-15;1-2-4-5-3-1;/h7-14H,1-6H3;1-5H;/q-1;-5;
InChIKeyQSVUBJXTRNQFPN-UHFFFAOYSA-N
XLogP7.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.33
LogP ≤ 57.18
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 cyclopentane;ditert-butyl-(2-phenylcyclopenta-2,4-dien-1-yl)phosphane;iron?
The IUPAC name of cyclopentane;ditert-butyl-(2-phenylcyclopenta-2,4-dien-1-yl)phosphane;iron (CID 174647542) is cyclopentane;ditert-butyl-(2-phenylcyclopenta-2,4-dien-1-yl)phosphane;iron.
What is the SMILES notation for cyclopentane;ditert-butyl-(2-phenylcyclopenta-2,4-dien-1-yl)phosphane;iron?
The canonical SMILES for cyclopentane;ditert-butyl-(2-phenylcyclopenta-2,4-dien-1-yl)phosphane;iron is CC(C)(C)P([c-]1cccc1-c1ccccc1)C(C)(C)C.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.
What is the InChIKey of cyclopentane;ditert-butyl-(2-phenylcyclopenta-2,4-dien-1-yl)phosphane;iron?
The InChIKey is QSVUBJXTRNQFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26P.C5H5.Fe/c1-18(2,3)20(19(4,5)6)17-14-10-13-16(17)15-11-8-7-9-12-15;1-2-4-5-3-1;/h7-14H,1-6H3;1-5H;/q-1;-5;.
What are the key properties of cyclopentane;ditert-butyl-(2-phenylcyclopenta-2,4-dien-1-yl)phosphane;iron?
cyclopentane;ditert-butyl-(2-phenylcyclopenta-2,4-dien-1-yl)phosphane;iron has a molecular weight of 406.33 g/mol, XLogP of 7.18, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentane;ditert-butyl-(2-phenylcyclopenta-2,4-dien-1-yl)phosphane;iron is sourced from PubChem (CID 174647542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).