cyclopentane;1-(3-diethylphosphanyl-2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-N,N-dimethylethanamine;iron

C30H37FeNP2-6 — CID 87628773

IUPACcyclopentane;1-(3-diethylphosphanyl-2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-N,N-dimethylethanamine;iron
SMILESCCP(CC)[c-]1ccc(C(C)N(C)C)c1P(c1ccccc1)c1ccccc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C25H32NP2.C5H5.Fe/c1-6-27(7-2)24-19-18-23(20(3)26(4)5)25(24)28(21-14-10-8-11-15-21)22-16-12-9-13-17-22;1-2-4-5-3-1;/h8-20H,6-7H2,1-5H3;1-5H;/q-1;-5;
InChIKeyZMYCXRGCUNTQHQ-UHFFFAOYSA-N
MW529.43 g/mol
LogP6.34
Rot. Bonds8

About cyclopentane;1-(3-diethylphosphanyl-2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-N,N-dimethylethanamine;iron

cyclopentane;1-(3-diethylphosphanyl-2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-N,N-dimethylethanamine;iron (PubChem CID 87628773) has the molecular formula C30H37FeNP2-6 and a molecular weight of 529.43 g/mol. Its IUPAC name is cyclopentane;1-(3-diethylphosphanyl-2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-N,N-dimethylethanamine;iron.

Molecular Properties

Compound Namecyclopentane;1-(3-diethylphosphanyl-2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-N,N-dimethylethanamine;iron
PubChem CID87628773
Molecular FormulaC30H37FeNP2-6
Molecular Weight529.43 g/mol
Exact Mass529.18
IUPAC Namecyclopentane;1-(3-diethylphosphanyl-2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-N,N-dimethylethanamine;iron
SMILESCCP(CC)[c-]1ccc(C(C)N(C)C)c1P(c1ccccc1)c1ccccc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C25H32NP2.C5H5.Fe/c1-6-27(7-2)24-19-18-23(20(3)26(4)5)25(24)28(21-14-10-8-11-15-21)22-16-12-9-13-17-22;1-2-4-5-3-1;/h8-20H,6-7H2,1-5H3;1-5H;/q-1;-5;
InChIKeyZMYCXRGCUNTQHQ-UHFFFAOYSA-N
XLogP6.34
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.43
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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;1-(3-diethylphosphanyl-2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-N,N-dimethylethanamine;iron?
The IUPAC name of cyclopentane;1-(3-diethylphosphanyl-2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-N,N-dimethylethanamine;iron (CID 87628773) is cyclopentane;1-(3-diethylphosphanyl-2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-N,N-dimethylethanamine;iron.
What is the SMILES notation for cyclopentane;1-(3-diethylphosphanyl-2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-N,N-dimethylethanamine;iron?
The canonical SMILES for cyclopentane;1-(3-diethylphosphanyl-2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-N,N-dimethylethanamine;iron is CCP(CC)[c-]1ccc(C(C)N(C)C)c1P(c1ccccc1)c1ccccc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.
What is the InChIKey of cyclopentane;1-(3-diethylphosphanyl-2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-N,N-dimethylethanamine;iron?
The InChIKey is ZMYCXRGCUNTQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32NP2.C5H5.Fe/c1-6-27(7-2)24-19-18-23(20(3)26(4)5)25(24)28(21-14-10-8-11-15-21)22-16-12-9-13-17-22;1-2-4-5-3-1;/h8-20H,6-7H2,1-5H3;1-5H;/q-1;-5;.
What are the key properties of cyclopentane;1-(3-diethylphosphanyl-2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-N,N-dimethylethanamine;iron?
cyclopentane;1-(3-diethylphosphanyl-2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-N,N-dimethylethanamine;iron has a molecular weight of 529.43 g/mol, XLogP of 6.34, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentane;1-(3-diethylphosphanyl-2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-N,N-dimethylethanamine;iron is sourced from PubChem (CID 87628773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).