bis((1R)-1-(2-dicyclohexylphosphanylcyclopenta-1,4-dien-1-yl)-N,N-dimethyl-1-phenylmethanamine);iron(2+)

C52H74FeN2P2 — CID 71310429

About bis((1R)-1-(2-dicyclohexylphosphanylcyclopenta-1,4-dien-1-yl)-N,N-dimethyl-1-phenylmethanamine);iron(2+)

bis((1R)-1-(2-dicyclohexylphosphanylcyclopenta-1,4-dien-1-yl)-N,N-dimethyl-1-phenylmethanamine);iron(2+) (PubChem CID 71310429) has the molecular formula C52H74FeN2P2 and a molecular weight of 844.97 g/mol. Its IUPAC name is bis((1R)-1-(2-dicyclohexylphosphanylcyclopenta-1,4-dien-1-yl)-N,N-dimethyl-1-phenylmethanamine);iron(2+).

Molecular Properties

• Compound Name: bis((1R)-1-(2-dicyclohexylphosphanylcyclopenta-1,4-dien-1-yl)-N,N-dimethyl-1-phenylmethanamine);iron(2+)
• PubChem CID: 71310429
• Molecular Formula: C52H74FeN2P2
• Molecular Weight: 844.97 g/mol
• Exact Mass: 844.47
• IUPAC Name: bis((1R)-1-(2-dicyclohexylphosphanylcyclopenta-1,4-dien-1-yl)-N,N-dimethyl-1-phenylmethanamine);iron(2+)
• SMILES: CN(C)[C@H](c1ccccc1)c1cc[cH-]c1P(C1CCCCC1)C1CCCCC1.CN(C)[C@H](c1ccccc1)c1cc[cH-]c1P(C1CCCCC1)C1CCCCC1.[Fe+2]
• InChI: InChI=1S/2C26H37NP.Fe/c2*1-27(2)26(21-13-6-3-7-14-21)24-19-12-20-25(24)28(22-15-8-4-9-16-22)23-17-10-5-11-18-23;/h2*3,6-7,12-14,19-20,22-23,26H,4-5,8-11,15-18H2,1-2H3;/q2*-1;+2/t2*26-;/m11./s1
• InChIKey: LXSUIBPEMIUZIA-PMIUFOJNSA-N
• XLogP: 13.66
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.97
LogP ≤ 5	13.66
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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis((1R)-1-(2-dicyclohexylphosphanylcyclopenta-1,4-dien-1-yl)-N,N-dimethyl-1-phenylmethanamine);iron(2+)?

The IUPAC name of bis((1R)-1-(2-dicyclohexylphosphanylcyclopenta-1,4-dien-1-yl)-N,N-dimethyl-1-phenylmethanamine);iron(2+) (CID 71310429) is bis((1R)-1-(2-dicyclohexylphosphanylcyclopenta-1,4-dien-1-yl)-N,N-dimethyl-1-phenylmethanamine);iron(2+).

What is the SMILES notation for bis((1R)-1-(2-dicyclohexylphosphanylcyclopenta-1,4-dien-1-yl)-N,N-dimethyl-1-phenylmethanamine);iron(2+)?

The canonical SMILES for bis((1R)-1-(2-dicyclohexylphosphanylcyclopenta-1,4-dien-1-yl)-N,N-dimethyl-1-phenylmethanamine);iron(2+) is CN(C)[C@H](c1ccccc1)c1cc[cH-]c1P(C1CCCCC1)C1CCCCC1.CN(C)[C@H](c1ccccc1)c1cc[cH-]c1P(C1CCCCC1)C1CCCCC1.[Fe+2].

What is the InChIKey of bis((1R)-1-(2-dicyclohexylphosphanylcyclopenta-1,4-dien-1-yl)-N,N-dimethyl-1-phenylmethanamine);iron(2+)?

The InChIKey is LXSUIBPEMIUZIA-PMIUFOJNSA-N. The full InChI is InChI=1S/2C26H37NP.Fe/c2*1-27(2)26(21-13-6-3-7-14-21)24-19-12-20-25(24)28(22-15-8-4-9-16-22)23-17-10-5-11-18-23;/h2*3,6-7,12-14,19-20,22-23,26H,4-5,8-11,15-18H2,1-2H3;/q2*-1;+2/t2*26-;/m11./s1.

What are the key properties of bis((1R)-1-(2-dicyclohexylphosphanylcyclopenta-1,4-dien-1-yl)-N,N-dimethyl-1-phenylmethanamine);iron(2+)?

bis((1R)-1-(2-dicyclohexylphosphanylcyclopenta-1,4-dien-1-yl)-N,N-dimethyl-1-phenylmethanamine);iron(2+) has a molecular weight of 844.97 g/mol, XLogP of 13.66, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for bis((1R)-1-(2-dicyclohexylphosphanylcyclopenta-1,4-dien-1-yl)-N,N-dimethyl-1-phenylmethanamine);iron(2+) is sourced from PubChem (CID 71310429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).