cyclopenta-2,4-dien-1-ylbenzene;ditert-butyl-(2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-yl)phosphane;iron(2+)

C48H47FeP — CID 140945770

About cyclopenta-2,4-dien-1-ylbenzene;ditert-butyl-(2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-yl)phosphane;iron(2+)

cyclopenta-2,4-dien-1-ylbenzene;ditert-butyl-(2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-yl)phosphane;iron(2+) (PubChem CID 140945770) has the molecular formula C48H47FeP and a molecular weight of 710.72 g/mol. Its IUPAC name is cyclopenta-2,4-dien-1-ylbenzene;ditert-butyl-(2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-yl)phosphane;iron(2+).

Molecular Properties

• Compound Name: cyclopenta-2,4-dien-1-ylbenzene;ditert-butyl-(2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-yl)phosphane;iron(2+)
• PubChem CID: 140945770
• Molecular Formula: C48H47FeP
• Molecular Weight: 710.72 g/mol
• Exact Mass: 710.28
• IUPAC Name: cyclopenta-2,4-dien-1-ylbenzene;ditert-butyl-(2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-yl)phosphane;iron(2+)
• SMILES: CC(C)(C)P([c-]1c(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1)C(C)(C)C.[Fe+2].c1ccc(-[c-]2cccc2)cc1
• InChI: InChI=1S/C37H38P.C11H9.Fe/c1-36(2,3)38(37(4,5)6)35-33(29-23-15-9-16-24-29)31(27-19-11-7-12-20-27)32(28-21-13-8-14-22-28)34(35)30-25-17-10-18-26-30;1-2-6-10(7-3-1)11-8-4-5-9-11;/h7-26H,1-6H3;1-9H;/q2*-1;+2
• InChIKey: CUMSJRLTCQAEMH-UHFFFAOYSA-N
• XLogP: 13.85
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.72
LogP ≤ 5	13.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

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'}

Frequently Asked Questions

What is the IUPAC name of cyclopenta-2,4-dien-1-ylbenzene;ditert-butyl-(2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-yl)phosphane;iron(2+)?

The IUPAC name of cyclopenta-2,4-dien-1-ylbenzene;ditert-butyl-(2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-yl)phosphane;iron(2+) (CID 140945770) is cyclopenta-2,4-dien-1-ylbenzene;ditert-butyl-(2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-yl)phosphane;iron(2+).

What is the SMILES notation for cyclopenta-2,4-dien-1-ylbenzene;ditert-butyl-(2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-yl)phosphane;iron(2+)?

The canonical SMILES for cyclopenta-2,4-dien-1-ylbenzene;ditert-butyl-(2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-yl)phosphane;iron(2+) is CC(C)(C)P([c-]1c(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1)C(C)(C)C.[Fe+2].c1ccc(-[c-]2cccc2)cc1.

What is the InChIKey of cyclopenta-2,4-dien-1-ylbenzene;ditert-butyl-(2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-yl)phosphane;iron(2+)?

The InChIKey is CUMSJRLTCQAEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38P.C11H9.Fe/c1-36(2,3)38(37(4,5)6)35-33(29-23-15-9-16-24-29)31(27-19-11-7-12-20-27)32(28-21-13-8-14-22-28)34(35)30-25-17-10-18-26-30;1-2-6-10(7-3-1)11-8-4-5-9-11;/h7-26H,1-6H3;1-9H;/q2*-1;+2.

What are the key properties of cyclopenta-2,4-dien-1-ylbenzene;ditert-butyl-(2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-yl)phosphane;iron(2+)?

cyclopenta-2,4-dien-1-ylbenzene;ditert-butyl-(2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-yl)phosphane;iron(2+) has a molecular weight of 710.72 g/mol, XLogP of 13.85, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopenta-2,4-dien-1-ylbenzene;ditert-butyl-(2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-yl)phosphane;iron(2+) is sourced from PubChem (CID 140945770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).