1,1'-Bis{(R)-{(RP)-2-[(S)-1-(dimethylamino)ethyl]ferrocenyl}phenylphosphino}ferrocene

C50H54Fe3N2P2 — CID 146160115

IUPAC—
SMILESCC([C]1[CH][CH][CH][C]1P([C]1[CH][CH][CH][CH]1)c1ccccc1)N(C)C.CC([C]1[CH][CH][CH][C]1P([C]1[CH][CH][CH][CH]1)c1ccccc1)N(C)C.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe].[Fe].[Fe]
InChIInChI=1S/2C20H22NP.2C5H5.3Fe/c2*1-16(21(2)3)19-14-9-15-20(19)22(18-12-7-8-13-18)17-10-5-4-6-11-17;2*1-2-4-5-3-1;;;/h2*4-16H,1-3H3;2*1-5H;;;
InChIKeyUFADELBZVDMXHP-UHFFFAOYSA-N
MW912.48 g/mol
LogP9.71
Rot. Bonds10

About 1,1'-Bis{(R)-{(RP)-2-[(S)-1-(dimethylamino)ethyl]ferrocenyl}phenylphosphino}ferrocene

1,1'-Bis{(R)-{(RP)-2-[(S)-1-(dimethylamino)ethyl]ferrocenyl}phenylphosphino}ferrocene (PubChem CID 146160115) has the molecular formula C50H54Fe3N2P2 and a molecular weight of 912.48 g/mol.

Molecular Properties

Compound Name1,1'-Bis{(R)-{(RP)-2-[(S)-1-(dimethylamino)ethyl]ferrocenyl}phenylphosphino}ferrocene
PubChem CID146160115
Molecular FormulaC50H54Fe3N2P2
Molecular Weight912.48 g/mol
Exact Mass912.18
IUPAC Name—
SMILESCC([C]1[CH][CH][CH][C]1P([C]1[CH][CH][CH][CH]1)c1ccccc1)N(C)C.CC([C]1[CH][CH][CH][C]1P([C]1[CH][CH][CH][CH]1)c1ccccc1)N(C)C.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe].[Fe].[Fe]
InChIInChI=1S/2C20H22NP.2C5H5.3Fe/c2*1-16(21(2)3)19-14-9-15-20(19)22(18-12-7-8-13-18)17-10-5-4-6-11-17;2*1-2-4-5-3-1;;;/h2*4-16H,1-3H3;2*1-5H;;;
InChIKeyUFADELBZVDMXHP-UHFFFAOYSA-N
XLogP9.71
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.48
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 1,1'-Bis{(R)-{(RP)-2-[(S)-1-(dimethylamino)ethyl]ferrocenyl}phenylphosphino}ferrocene?
The IUPAC name of 1,1'-Bis{(R)-{(RP)-2-[(S)-1-(dimethylamino)ethyl]ferrocenyl}phenylphosphino}ferrocene (CID 146160115) is not available.
What is the SMILES notation for 1,1'-Bis{(R)-{(RP)-2-[(S)-1-(dimethylamino)ethyl]ferrocenyl}phenylphosphino}ferrocene?
The canonical SMILES for 1,1'-Bis{(R)-{(RP)-2-[(S)-1-(dimethylamino)ethyl]ferrocenyl}phenylphosphino}ferrocene is CC([C]1[CH][CH][CH][C]1P([C]1[CH][CH][CH][CH]1)c1ccccc1)N(C)C.CC([C]1[CH][CH][CH][C]1P([C]1[CH][CH][CH][CH]1)c1ccccc1)N(C)C.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe].[Fe].[Fe].
What is the InChIKey of 1,1'-Bis{(R)-{(RP)-2-[(S)-1-(dimethylamino)ethyl]ferrocenyl}phenylphosphino}ferrocene?
The InChIKey is UFADELBZVDMXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H22NP.2C5H5.3Fe/c2*1-16(21(2)3)19-14-9-15-20(19)22(18-12-7-8-13-18)17-10-5-4-6-11-17;2*1-2-4-5-3-1;;;/h2*4-16H,1-3H3;2*1-5H;;;.
What are the key properties of 1,1'-Bis{(R)-{(RP)-2-[(S)-1-(dimethylamino)ethyl]ferrocenyl}phenylphosphino}ferrocene?
1,1'-Bis{(R)-{(RP)-2-[(S)-1-(dimethylamino)ethyl]ferrocenyl}phenylphosphino}ferrocene has a molecular weight of 912.48 g/mol, XLogP of 9.71, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1'-Bis{(R)-{(RP)-2-[(S)-1-(dimethylamino)ethyl]ferrocenyl}phenylphosphino}ferrocene is sourced from PubChem (CID 146160115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).