cyclopentane;[2-(4,5-dihydro-1H-imidazol-2-yl)cyclopenta-2,4-dien-1-yl]-diphenylphosphane;iron

C25H23FeN2P-6 — CID 87835803

IUPACcyclopentane;[2-(4,5-dihydro-1H-imidazol-2-yl)cyclopenta-2,4-dien-1-yl]-diphenylphosphane;iron
SMILES[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.c1ccc(P(c2ccccc2)[c-]2cccc2C2=NCCN2)cc1
InChIInChI=1S/C20H18N2P.C5H5.Fe/c1-3-8-16(9-4-1)23(17-10-5-2-6-11-17)19-13-7-12-18(19)20-21-14-15-22-20;1-2-4-5-3-1;/h1-13H,14-15H2,(H,21,22);1-5H;/q-1;-5;
InChIKeyRATBTTGLSVFTSJ-UHFFFAOYSA-N
MW438.29 g/mol
LogP3.92
Rot. Bonds4

About cyclopentane;[2-(4,5-dihydro-1H-imidazol-2-yl)cyclopenta-2,4-dien-1-yl]-diphenylphosphane;iron

cyclopentane;[2-(4,5-dihydro-1H-imidazol-2-yl)cyclopenta-2,4-dien-1-yl]-diphenylphosphane;iron (PubChem CID 87835803) has the molecular formula C25H23FeN2P-6 and a molecular weight of 438.29 g/mol. Its IUPAC name is cyclopentane;[2-(4,5-dihydro-1H-imidazol-2-yl)cyclopenta-2,4-dien-1-yl]-diphenylphosphane;iron.

Molecular Properties

Compound Namecyclopentane;[2-(4,5-dihydro-1H-imidazol-2-yl)cyclopenta-2,4-dien-1-yl]-diphenylphosphane;iron
PubChem CID87835803
Molecular FormulaC25H23FeN2P-6
Molecular Weight438.29 g/mol
Exact Mass438.10
IUPAC Namecyclopentane;[2-(4,5-dihydro-1H-imidazol-2-yl)cyclopenta-2,4-dien-1-yl]-diphenylphosphane;iron
SMILES[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.c1ccc(P(c2ccccc2)[c-]2cccc2C2=NCCN2)cc1
InChIInChI=1S/C20H18N2P.C5H5.Fe/c1-3-8-16(9-4-1)23(17-10-5-2-6-11-17)19-13-7-12-18(19)20-21-14-15-22-20;1-2-4-5-3-1;/h1-13H,14-15H2,(H,21,22);1-5H;/q-1;-5;
InChIKeyRATBTTGLSVFTSJ-UHFFFAOYSA-N
XLogP3.92
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.29
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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;[2-(4,5-dihydro-1H-imidazol-2-yl)cyclopenta-2,4-dien-1-yl]-diphenylphosphane;iron?
The IUPAC name of cyclopentane;[2-(4,5-dihydro-1H-imidazol-2-yl)cyclopenta-2,4-dien-1-yl]-diphenylphosphane;iron (CID 87835803) is cyclopentane;[2-(4,5-dihydro-1H-imidazol-2-yl)cyclopenta-2,4-dien-1-yl]-diphenylphosphane;iron.
What is the SMILES notation for cyclopentane;[2-(4,5-dihydro-1H-imidazol-2-yl)cyclopenta-2,4-dien-1-yl]-diphenylphosphane;iron?
The canonical SMILES for cyclopentane;[2-(4,5-dihydro-1H-imidazol-2-yl)cyclopenta-2,4-dien-1-yl]-diphenylphosphane;iron is [Fe].[cH-]1[cH-][cH-][cH-][cH-]1.c1ccc(P(c2ccccc2)[c-]2cccc2C2=NCCN2)cc1.
What is the InChIKey of cyclopentane;[2-(4,5-dihydro-1H-imidazol-2-yl)cyclopenta-2,4-dien-1-yl]-diphenylphosphane;iron?
The InChIKey is RATBTTGLSVFTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2P.C5H5.Fe/c1-3-8-16(9-4-1)23(17-10-5-2-6-11-17)19-13-7-12-18(19)20-21-14-15-22-20;1-2-4-5-3-1;/h1-13H,14-15H2,(H,21,22);1-5H;/q-1;-5;.
What are the key properties of cyclopentane;[2-(4,5-dihydro-1H-imidazol-2-yl)cyclopenta-2,4-dien-1-yl]-diphenylphosphane;iron?
cyclopentane;[2-(4,5-dihydro-1H-imidazol-2-yl)cyclopenta-2,4-dien-1-yl]-diphenylphosphane;iron has a molecular weight of 438.29 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentane;[2-(4,5-dihydro-1H-imidazol-2-yl)cyclopenta-2,4-dien-1-yl]-diphenylphosphane;iron is sourced from PubChem (CID 87835803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).