[2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopent-2-en-1-yl]-diphenylphosphane;carbanide;cyclopentene;iron(2+)

C31H42FeNOP — CID 155882752

About [2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopent-2-en-1-yl]-diphenylphosphane;carbanide;cyclopentene;iron(2+)

[2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopent-2-en-1-yl]-diphenylphosphane;carbanide;cyclopentene;iron(2+) (PubChem CID 155882752) has the molecular formula C31H42FeNOP and a molecular weight of 531.50 g/mol. Its IUPAC name is [2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopent-2-en-1-yl]-diphenylphosphane;carbanide;cyclopentene;iron(2+).

Molecular Properties

• Compound Name: [2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopent-2-en-1-yl]-diphenylphosphane;carbanide;cyclopentene;iron(2+)
• PubChem CID: 155882752
• Molecular Formula: C31H42FeNOP
• Molecular Weight: 531.50 g/mol
• Exact Mass: 531.24
• IUPAC Name: [2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopent-2-en-1-yl]-diphenylphosphane;carbanide;cyclopentene;iron(2+)
• SMILES: C1=CCCC1.CC(C)(C)[C@@H]1COC(C2=CCCC2P(c2ccccc2)c2ccccc2)=N1.[CH3-].[CH3-].[Fe+2]
• InChI: InChI=1S/C24H28NOP.C5H8.2CH3.Fe/c1-24(2,3)22-17-26-23(25-22)20-15-10-16-21(20)27(18-11-6-4-7-12-18)19-13-8-5-9-14-19;1-2-4-5-3-1;;;/h4-9,11-15,21-22H,10,16-17H2,1-3H3;1-2H,3-5H2;2*1H3;/q;;2*-1;+2/t21?,22-;;;;/m0..../s1
• InChIKey: QCJJPLUTHHFLIU-USRXVQLASA-N
• XLogP: 7.68
• TPSA: 21.59 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.50
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopent-2-en-1-yl]-diphenylphosphane;carbanide;cyclopentene;iron(2+)?

The IUPAC name of [2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopent-2-en-1-yl]-diphenylphosphane;carbanide;cyclopentene;iron(2+) (CID 155882752) is [2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopent-2-en-1-yl]-diphenylphosphane;carbanide;cyclopentene;iron(2+).

What is the SMILES notation for [2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopent-2-en-1-yl]-diphenylphosphane;carbanide;cyclopentene;iron(2+)?

The canonical SMILES for [2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopent-2-en-1-yl]-diphenylphosphane;carbanide;cyclopentene;iron(2+) is C1=CCCC1.CC(C)(C)[C@@H]1COC(C2=CCCC2P(c2ccccc2)c2ccccc2)=N1.[CH3-].[CH3-].[Fe+2].

What is the InChIKey of [2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopent-2-en-1-yl]-diphenylphosphane;carbanide;cyclopentene;iron(2+)?

The InChIKey is QCJJPLUTHHFLIU-USRXVQLASA-N. The full InChI is InChI=1S/C24H28NOP.C5H8.2CH3.Fe/c1-24(2,3)22-17-26-23(25-22)20-15-10-16-21(20)27(18-11-6-4-7-12-18)19-13-8-5-9-14-19;1-2-4-5-3-1;;;/h4-9,11-15,21-22H,10,16-17H2,1-3H3;1-2H,3-5H2;2*1H3;/q;;2*-1;+2/t21?,22-;;;;/m0..../s1.

What are the key properties of [2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopent-2-en-1-yl]-diphenylphosphane;carbanide;cyclopentene;iron(2+)?

[2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopent-2-en-1-yl]-diphenylphosphane;carbanide;cyclopentene;iron(2+) has a molecular weight of 531.50 g/mol, XLogP of 7.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopent-2-en-1-yl]-diphenylphosphane;carbanide;cyclopentene;iron(2+) is sourced from PubChem (CID 155882752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).