cyclopentane;ditert-butyl-[(3-phenylcyclopenta-2,4-dien-1-yl)methyl]phosphane;iron

C25H33FeP-6 — CID 175050739

IUPACcyclopentane;ditert-butyl-[(3-phenylcyclopenta-2,4-dien-1-yl)methyl]phosphane;iron
SMILESCC(C)(C)P(C[c-]1ccc(-c2ccccc2)c1)C(C)(C)C.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C20H28P.C5H5.Fe/c1-19(2,3)21(20(4,5)6)15-16-12-13-18(14-16)17-10-8-7-9-11-17;1-2-4-5-3-1;/h7-14H,15H2,1-6H3;1-5H;/q-1;-5;
InChIKeyVRIQVFSMRMOZJL-UHFFFAOYSA-N
MW420.36 g/mol
LogP8.05
Rot. Bonds3

About cyclopentane;ditert-butyl-[(3-phenylcyclopenta-2,4-dien-1-yl)methyl]phosphane;iron

cyclopentane;ditert-butyl-[(3-phenylcyclopenta-2,4-dien-1-yl)methyl]phosphane;iron (PubChem CID 175050739) has the molecular formula C25H33FeP-6 and a molecular weight of 420.36 g/mol. Its IUPAC name is cyclopentane;ditert-butyl-[(3-phenylcyclopenta-2,4-dien-1-yl)methyl]phosphane;iron.

Molecular Properties

Compound Namecyclopentane;ditert-butyl-[(3-phenylcyclopenta-2,4-dien-1-yl)methyl]phosphane;iron
PubChem CID175050739
Molecular FormulaC25H33FeP-6
Molecular Weight420.36 g/mol
Exact Mass420.17
IUPAC Namecyclopentane;ditert-butyl-[(3-phenylcyclopenta-2,4-dien-1-yl)methyl]phosphane;iron
SMILESCC(C)(C)P(C[c-]1ccc(-c2ccccc2)c1)C(C)(C)C.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C20H28P.C5H5.Fe/c1-19(2,3)21(20(4,5)6)15-16-12-13-18(14-16)17-10-8-7-9-11-17;1-2-4-5-3-1;/h7-14H,15H2,1-6H3;1-5H;/q-1;-5;
InChIKeyVRIQVFSMRMOZJL-UHFFFAOYSA-N
XLogP8.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.36
LogP ≤ 58.05
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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Related Compounds

cyclopentane;ditert-butyl-[(2-tert-butylcyclopenta-2,4-dien-1-yl)methyl]phosphane;iron
CID 87567100
cyclopentane;ditert-butyl-(2-phenylcyclopenta-2,4-dien-1-yl)phosphane;iron
CID 174647542
(3-methylcyclopenta-1,4-dien-1-yl)benzene
CID 123646897
cyclopentane;ditert-butyl-[[5-(dipyridin-2-ylphosphanylmethyl)-2,3-diphenylcyclopenta-2,4-dien-1-yl]methyl]phosphane;iron
CID 87343500
lithium (3-methylcyclopenta-1,4-dien-1-yl)benzene
CID 71443344
ditert-butyl-[[2-(ditert-butylphosphanylmethyl)-3,6-diphenylphenyl]methyl]phosphane
CID 87464602
bis(1,1'-biphenyl);sulfane
CID 22247507
1-cyclopenta-2,4-dien-1-yl-1-diphenylphosphanylethanamine;cyclopentane;iron
CID 174218525
N-(2-ditert-butylphosphanylethyl)-N-methylaniline;hydrochloride
CID 11500644
cyclopentane;ditert-butyl-[2-(diphenylphosphanylmethyl)cyclopenta-2,4-dien-1-yl]phosphane;iron
CID 87228497
benzene;1,1'-biphenyl;ethane
CID 158550617
1,1'-biphenyl;cyclopentane;iron;(2-phosphanylcyclopenta-2,4-dien-1-yl)phosphane
CID 174758255

Frequently Asked Questions

What is the IUPAC name of cyclopentane;ditert-butyl-[(3-phenylcyclopenta-2,4-dien-1-yl)methyl]phosphane;iron?
The IUPAC name of cyclopentane;ditert-butyl-[(3-phenylcyclopenta-2,4-dien-1-yl)methyl]phosphane;iron (CID 175050739) is cyclopentane;ditert-butyl-[(3-phenylcyclopenta-2,4-dien-1-yl)methyl]phosphane;iron.
What is the SMILES notation for cyclopentane;ditert-butyl-[(3-phenylcyclopenta-2,4-dien-1-yl)methyl]phosphane;iron?
The canonical SMILES for cyclopentane;ditert-butyl-[(3-phenylcyclopenta-2,4-dien-1-yl)methyl]phosphane;iron is CC(C)(C)P(C[c-]1ccc(-c2ccccc2)c1)C(C)(C)C.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.
What is the InChIKey of cyclopentane;ditert-butyl-[(3-phenylcyclopenta-2,4-dien-1-yl)methyl]phosphane;iron?
The InChIKey is VRIQVFSMRMOZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28P.C5H5.Fe/c1-19(2,3)21(20(4,5)6)15-16-12-13-18(14-16)17-10-8-7-9-11-17;1-2-4-5-3-1;/h7-14H,15H2,1-6H3;1-5H;/q-1;-5;.
What are the key properties of cyclopentane;ditert-butyl-[(3-phenylcyclopenta-2,4-dien-1-yl)methyl]phosphane;iron?
cyclopentane;ditert-butyl-[(3-phenylcyclopenta-2,4-dien-1-yl)methyl]phosphane;iron has a molecular weight of 420.36 g/mol, XLogP of 8.05, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentane;ditert-butyl-[(3-phenylcyclopenta-2,4-dien-1-yl)methyl]phosphane;iron is sourced from PubChem (CID 175050739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).