(2S)-1-[(1S)-1-(DICYCLOHEXYLPHOSPHINO)ETHYL]-2-(DIPHENYLPHOSPHINO)FERROCENE

C38H50FeOP2 — CID 166639520

IUPAC—
SMILESCCO.C[C@@H]([C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1)P(C1CCCCC1)C1CCCCC1.[CH]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/C31H39P2.C5H5.C2H6O.Fe/c1-25(32(26-15-6-2-7-16-26)27-17-8-3-9-18-27)30-23-14-24-31(30)33(28-19-10-4-11-20-28)29-21-12-5-13-22-29;1-2-4-5-3-1;1-2-3;/h4-5,10-14,19-27H,2-3,6-9,15-18H2,1H3;1-5H;3H,2H2,1H3;/t25-;;;/m0.../s1
InChIKeyYOYYLEHTACDQJL-VWIQTUQXSA-N
MW640.61 g/mol
LogP9.41
Rot. Bonds7

About (2S)-1-[(1S)-1-(DICYCLOHEXYLPHOSPHINO)ETHYL]-2-(DIPHENYLPHOSPHINO)FERROCENE

(2S)-1-[(1S)-1-(DICYCLOHEXYLPHOSPHINO)ETHYL]-2-(DIPHENYLPHOSPHINO)FERROCENE (PubChem CID 166639520) has the molecular formula C38H50FeOP2 and a molecular weight of 640.61 g/mol.

Molecular Properties

Compound Name(2S)-1-[(1S)-1-(DICYCLOHEXYLPHOSPHINO)ETHYL]-2-(DIPHENYLPHOSPHINO)FERROCENE
PubChem CID166639520
Molecular FormulaC38H50FeOP2
Molecular Weight640.61 g/mol
Exact Mass640.27
IUPAC Name—
SMILESCCO.C[C@@H]([C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1)P(C1CCCCC1)C1CCCCC1.[CH]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/C31H39P2.C5H5.C2H6O.Fe/c1-25(32(26-15-6-2-7-16-26)27-17-8-3-9-18-27)30-23-14-24-31(30)33(28-19-10-4-11-20-28)29-21-12-5-13-22-29;1-2-4-5-3-1;1-2-3;/h4-5,10-14,19-27H,2-3,6-9,15-18H2,1H3;1-5H;3H,2H2,1H3;/t25-;;;/m0.../s1
InChIKeyYOYYLEHTACDQJL-VWIQTUQXSA-N
XLogP9.41
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.61
LogP ≤ 59.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

CID 91844908
CID 91844908
CID 10941161
CID 10941161
(R)-1-[(SP)-2-(Dicyclohexylphosphino)ferrocenylethyl]diphenylphosphine
CID 146157439
CID 10167731
CID 10167731
CID 11375638
CID 11375638
CID 11600484
CID 11600484
CID 11528005
CID 11528005
CID 11051045
CID 11051045
CID 166444081
CID 166444081
CID 134991259
CID 134991259
CID 11788031
CID 11788031
CID 10168867
CID 10168867

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1S)-1-(DICYCLOHEXYLPHOSPHINO)ETHYL]-2-(DIPHENYLPHOSPHINO)FERROCENE?
The IUPAC name of (2S)-1-[(1S)-1-(DICYCLOHEXYLPHOSPHINO)ETHYL]-2-(DIPHENYLPHOSPHINO)FERROCENE (CID 166639520) is not available.
What is the SMILES notation for (2S)-1-[(1S)-1-(DICYCLOHEXYLPHOSPHINO)ETHYL]-2-(DIPHENYLPHOSPHINO)FERROCENE?
The canonical SMILES for (2S)-1-[(1S)-1-(DICYCLOHEXYLPHOSPHINO)ETHYL]-2-(DIPHENYLPHOSPHINO)FERROCENE is CCO.C[C@@H]([C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1)P(C1CCCCC1)C1CCCCC1.[CH]1[CH][CH][CH][CH]1.[Fe].
What is the InChIKey of (2S)-1-[(1S)-1-(DICYCLOHEXYLPHOSPHINO)ETHYL]-2-(DIPHENYLPHOSPHINO)FERROCENE?
The InChIKey is YOYYLEHTACDQJL-VWIQTUQXSA-N. The full InChI is InChI=1S/C31H39P2.C5H5.C2H6O.Fe/c1-25(32(26-15-6-2-7-16-26)27-17-8-3-9-18-27)30-23-14-24-31(30)33(28-19-10-4-11-20-28)29-21-12-5-13-22-29;1-2-4-5-3-1;1-2-3;/h4-5,10-14,19-27H,2-3,6-9,15-18H2,1H3;1-5H;3H,2H2,1H3;/t25-;;;/m0.../s1.
What are the key properties of (2S)-1-[(1S)-1-(DICYCLOHEXYLPHOSPHINO)ETHYL]-2-(DIPHENYLPHOSPHINO)FERROCENE?
(2S)-1-[(1S)-1-(DICYCLOHEXYLPHOSPHINO)ETHYL]-2-(DIPHENYLPHOSPHINO)FERROCENE has a molecular weight of 640.61 g/mol, XLogP of 9.41, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(1S)-1-(DICYCLOHEXYLPHOSPHINO)ETHYL]-2-(DIPHENYLPHOSPHINO)FERROCENE is sourced from PubChem (CID 166639520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).