[1-tert-butyl-2,2-dimethyl-1-[5-(2,2,4,4-tetramethyl-3-phosphanylpentan-3-yl)cyclopenta-1,3-dien-1-yl]propyl]phosphane;cyclopentane;iron

C28H48FeP2-6 — CID 174740480

IUPAC[1-tert-butyl-2,2-dimethyl-1-[5-(2,2,4,4-tetramethyl-3-phosphanylpentan-3-yl)cyclopenta-1,3-dien-1-yl]propyl]phosphane;cyclopentane;iron
SMILESCC(C)(C)C(P)(c1ccc[c-]1C(P)(C(C)(C)C)C(C)(C)C)C(C)(C)C.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C23H43P2.C5H5.Fe/c1-18(2,3)22(24,19(4,5)6)16-14-13-15-17(16)23(25,20(7,8)9)21(10,11)12;1-2-4-5-3-1;/h13-15H,24-25H2,1-12H3;1-5H;/q-1;-5;
InChIKeyZFMWQCITFDTXPN-UHFFFAOYSA-N
MW502.49 g/mol
LogP9.13
Rot. Bonds2

About [1-tert-butyl-2,2-dimethyl-1-[5-(2,2,4,4-tetramethyl-3-phosphanylpentan-3-yl)cyclopenta-1,3-dien-1-yl]propyl]phosphane;cyclopentane;iron

[1-tert-butyl-2,2-dimethyl-1-[5-(2,2,4,4-tetramethyl-3-phosphanylpentan-3-yl)cyclopenta-1,3-dien-1-yl]propyl]phosphane;cyclopentane;iron (PubChem CID 174740480) has the molecular formula C28H48FeP2-6 and a molecular weight of 502.49 g/mol. Its IUPAC name is [1-tert-butyl-2,2-dimethyl-1-[5-(2,2,4,4-tetramethyl-3-phosphanylpentan-3-yl)cyclopenta-1,3-dien-1-yl]propyl]phosphane;cyclopentane;iron.

Molecular Properties

Compound Name[1-tert-butyl-2,2-dimethyl-1-[5-(2,2,4,4-tetramethyl-3-phosphanylpentan-3-yl)cyclopenta-1,3-dien-1-yl]propyl]phosphane;cyclopentane;iron
PubChem CID174740480
Molecular FormulaC28H48FeP2-6
Molecular Weight502.49 g/mol
Exact Mass502.26
IUPAC Name[1-tert-butyl-2,2-dimethyl-1-[5-(2,2,4,4-tetramethyl-3-phosphanylpentan-3-yl)cyclopenta-1,3-dien-1-yl]propyl]phosphane;cyclopentane;iron
SMILESCC(C)(C)C(P)(c1ccc[c-]1C(P)(C(C)(C)C)C(C)(C)C)C(C)(C)C.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C23H43P2.C5H5.Fe/c1-18(2,3)22(24,19(4,5)6)16-14-13-15-17(16)23(25,20(7,8)9)21(10,11)12;1-2-4-5-3-1;/h13-15H,24-25H2,1-12H3;1-5H;/q-1;-5;
InChIKeyZFMWQCITFDTXPN-UHFFFAOYSA-N
XLogP9.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.49
LogP ≤ 59.13
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 [1-tert-butyl-2,2-dimethyl-1-[5-(2,2,4,4-tetramethyl-3-phosphanylpentan-3-yl)cyclopenta-1,3-dien-1-yl]propyl]phosphane;cyclopentane;iron?
The IUPAC name of [1-tert-butyl-2,2-dimethyl-1-[5-(2,2,4,4-tetramethyl-3-phosphanylpentan-3-yl)cyclopenta-1,3-dien-1-yl]propyl]phosphane;cyclopentane;iron (CID 174740480) is [1-tert-butyl-2,2-dimethyl-1-[5-(2,2,4,4-tetramethyl-3-phosphanylpentan-3-yl)cyclopenta-1,3-dien-1-yl]propyl]phosphane;cyclopentane;iron.
What is the SMILES notation for [1-tert-butyl-2,2-dimethyl-1-[5-(2,2,4,4-tetramethyl-3-phosphanylpentan-3-yl)cyclopenta-1,3-dien-1-yl]propyl]phosphane;cyclopentane;iron?
The canonical SMILES for [1-tert-butyl-2,2-dimethyl-1-[5-(2,2,4,4-tetramethyl-3-phosphanylpentan-3-yl)cyclopenta-1,3-dien-1-yl]propyl]phosphane;cyclopentane;iron is CC(C)(C)C(P)(c1ccc[c-]1C(P)(C(C)(C)C)C(C)(C)C)C(C)(C)C.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.
What is the InChIKey of [1-tert-butyl-2,2-dimethyl-1-[5-(2,2,4,4-tetramethyl-3-phosphanylpentan-3-yl)cyclopenta-1,3-dien-1-yl]propyl]phosphane;cyclopentane;iron?
The InChIKey is ZFMWQCITFDTXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43P2.C5H5.Fe/c1-18(2,3)22(24,19(4,5)6)16-14-13-15-17(16)23(25,20(7,8)9)21(10,11)12;1-2-4-5-3-1;/h13-15H,24-25H2,1-12H3;1-5H;/q-1;-5;.
What are the key properties of [1-tert-butyl-2,2-dimethyl-1-[5-(2,2,4,4-tetramethyl-3-phosphanylpentan-3-yl)cyclopenta-1,3-dien-1-yl]propyl]phosphane;cyclopentane;iron?
[1-tert-butyl-2,2-dimethyl-1-[5-(2,2,4,4-tetramethyl-3-phosphanylpentan-3-yl)cyclopenta-1,3-dien-1-yl]propyl]phosphane;cyclopentane;iron has a molecular weight of 502.49 g/mol, XLogP of 9.13, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [1-tert-butyl-2,2-dimethyl-1-[5-(2,2,4,4-tetramethyl-3-phosphanylpentan-3-yl)cyclopenta-1,3-dien-1-yl]propyl]phosphane;cyclopentane;iron is sourced from PubChem (CID 174740480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).