(R,R)-(+)-2,2'-Bis((S)-(N,N-dimethylamino)(phenyl)methyl)-1,1'-bis(di(2-methylphenyl)phosphino)ferrocene

C56H58FeN2P2 — CID 146159866

IUPAC—
SMILESCc1ccccc1P([C]1[CH][CH][CH][C]1C(c1ccccc1)N(C)C)c1ccccc1C.Cc1ccccc1P([C]1[CH][CH][CH][C]1C(c1ccccc1)N(C)C)c1ccccc1C.[Fe]
InChIInChI=1S/2C28H29NP.Fe/c2*1-21-13-8-10-18-25(21)30(26-19-11-9-14-22(26)2)27-20-12-17-24(27)28(29(3)4)23-15-6-5-7-16-23;/h2*5-20,28H,1-4H3;
InChIKeyVWOOMMBDIPFYRX-UHFFFAOYSA-N
MW876.89 g/mol
LogP11.54
Rot. Bonds12

About (R,R)-(+)-2,2'-Bis((S)-(N,N-dimethylamino)(phenyl)methyl)-1,1'-bis(di(2-methylphenyl)phosphino)ferrocene

(R,R)-(+)-2,2'-Bis((S)-(N,N-dimethylamino)(phenyl)methyl)-1,1'-bis(di(2-methylphenyl)phosphino)ferrocene (PubChem CID 146159866) has the molecular formula C56H58FeN2P2 and a molecular weight of 876.89 g/mol.

Molecular Properties

Compound Name(R,R)-(+)-2,2'-Bis((S)-(N,N-dimethylamino)(phenyl)methyl)-1,1'-bis(di(2-methylphenyl)phosphino)ferrocene
PubChem CID146159866
Molecular FormulaC56H58FeN2P2
Molecular Weight876.89 g/mol
Exact Mass876.34
IUPAC Name—
SMILESCc1ccccc1P([C]1[CH][CH][CH][C]1C(c1ccccc1)N(C)C)c1ccccc1C.Cc1ccccc1P([C]1[CH][CH][CH][C]1C(c1ccccc1)N(C)C)c1ccccc1C.[Fe]
InChIInChI=1S/2C28H29NP.Fe/c2*1-21-13-8-10-18-25(21)30(26-19-11-9-14-22(26)2)27-20-12-17-24(27)28(29(3)4)23-15-6-5-7-16-23;/h2*5-20,28H,1-4H3;
InChIKeyVWOOMMBDIPFYRX-UHFFFAOYSA-N
XLogP11.54
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.89
LogP ≤ 511.54
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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Related Compounds

(+)-N-Benzyl-(3R,4R)-bis(diphenylphosphino)pyrrolidine
CID 10985824
Ammonium, hexamethylenebis(dimethyl(diphenylmethyl)-, dibromide
CID 35341
(R)-(+)-N,N-Bis(2-diphenylphosphinoethyl)-1-phenylethylamine
CID 10887135
Dichloro[(S)-N,N-dimethyl-1-[(R)-2-(diphenylphosphino)ferrocenyl]ethylamine]palladium(II)
CID 71311504
Phosphinous amide, N-(diphenylphosphino)-P,P-diphenyl-N-(1-phenylethyl)-
CID 633445
(S)-(-)-N,N-Bis(2-diphenylphosphinoethyl)-1-phenylethylamine
CID 12743567
(1R)-N-methyl-N-[(1R)-1-[2-[[2-[(1R)-1-[methyl-[(1R)-1-phenylethyl]amino]ethyl]phenyl]diselanyl]phenyl]ethyl]-1-phenylethanamine
CID 11411095
CID 134900205
CID 134900205
CID 135047170
CID 135047170
(r)-1-[2-(diphenylphosphanyl)ferrocenyl]-N,N-dimethylethanamine
CID 135391804
(3S,4S)-1-Benzyl-3,4-bis(diphenylphosphanyl)pyrrolidine
CID 10907542
(1S)-N,N-bis(diphenylphosphanyl)-1-phenylethanamine
CID 11225572

Frequently Asked Questions

What is the IUPAC name of (R,R)-(+)-2,2'-Bis((S)-(N,N-dimethylamino)(phenyl)methyl)-1,1'-bis(di(2-methylphenyl)phosphino)ferrocene?
The IUPAC name of (R,R)-(+)-2,2'-Bis((S)-(N,N-dimethylamino)(phenyl)methyl)-1,1'-bis(di(2-methylphenyl)phosphino)ferrocene (CID 146159866) is not available.
What is the SMILES notation for (R,R)-(+)-2,2'-Bis((S)-(N,N-dimethylamino)(phenyl)methyl)-1,1'-bis(di(2-methylphenyl)phosphino)ferrocene?
The canonical SMILES for (R,R)-(+)-2,2'-Bis((S)-(N,N-dimethylamino)(phenyl)methyl)-1,1'-bis(di(2-methylphenyl)phosphino)ferrocene is Cc1ccccc1P([C]1[CH][CH][CH][C]1C(c1ccccc1)N(C)C)c1ccccc1C.Cc1ccccc1P([C]1[CH][CH][CH][C]1C(c1ccccc1)N(C)C)c1ccccc1C.[Fe].
What is the InChIKey of (R,R)-(+)-2,2'-Bis((S)-(N,N-dimethylamino)(phenyl)methyl)-1,1'-bis(di(2-methylphenyl)phosphino)ferrocene?
The InChIKey is VWOOMMBDIPFYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H29NP.Fe/c2*1-21-13-8-10-18-25(21)30(26-19-11-9-14-22(26)2)27-20-12-17-24(27)28(29(3)4)23-15-6-5-7-16-23;/h2*5-20,28H,1-4H3;.
What are the key properties of (R,R)-(+)-2,2'-Bis((S)-(N,N-dimethylamino)(phenyl)methyl)-1,1'-bis(di(2-methylphenyl)phosphino)ferrocene?
(R,R)-(+)-2,2'-Bis((S)-(N,N-dimethylamino)(phenyl)methyl)-1,1'-bis(di(2-methylphenyl)phosphino)ferrocene has a molecular weight of 876.89 g/mol, XLogP of 11.54, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (R,R)-(+)-2,2'-Bis((S)-(N,N-dimethylamino)(phenyl)methyl)-1,1'-bis(di(2-methylphenyl)phosphino)ferrocene is sourced from PubChem (CID 146159866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).