(S)-1-{(SP)-2-[2-(Diphenylphosphino)phenyl]ferrocenyl}ethyldiphenylphosphine

Catalog Number	ACM565184374-1
CAS	565184-37-4
Structure
Synonyms	(1S)-1-[(1S)-1-(Diphenylphosphino)ethyl]-2-[2-(diphenylphosphino)phenyl]ferrocene
IUPAC Name	cyclopenta-1,3-diene;[2-[5-[(1R)-1-diphenylphosphanylethyl]cyclopenta-1,3-dien-1-yl]phenyl]-diphenylphosphane;iron(2+)
Molecular Weight	658.53
Molecular Formula	C42H36FeP2
InChI	UOZGNUVEBIDUPV-UHFFFAOYSA-N
InChI Key	InChI=1S/C37H31P2.C5H5.Fe/c1-29(38(30-17-6-2-7-18-30)31-19-8-3-9-20-31)34-26-16-27-35(34)36-25-14-15-28-37(36)39(32-21-10-4-11-22-32)33-23-12-5-13-24-33;1-2-4-5-3-1;/h2-29H,1H3;1-5H;
Melting Point	157-170 °C
Purity	98%
Appearance	Solid
Exact Mass	658.16400
Isomeric SMILES	CC([C]1[CH][CH][CH][C]1C2=CC=CC=C2P(C3=CC=CC=C3)C4=CC=CC=C4)P(C5=CC=CC=C5)C6=CC=CC=C6.[CH]1[CH][CH][CH][CH]1.[Fe]

Q&A

What is the Canonical SMILES representation of the compound?

The Canonical SMILES representation of the compound is CC([C]1[CH][CH][CH][C]1C2=CC=CC=C2P(C3=CC=CC=C3)C4=CC=CC=C4)P(C5=CC=CC=C5)C6=CC=CC=C6.[CH]1[CH][CH][CH][CH]1.[Fe]

What is the Computed Properties Complexity of the compound?

The Computed Properties Complexity of the compound is 672.

How many Covalently-Bonded Units are present in the compound?

There are 3 Covalently-Bonded Units present in the compound.

How many Rotatable Bond Counts are there in the compound?

There are 8 Rotatable Bond Counts in the compound.

What is the Exact Mass of the compound?

The Exact Mass of the compound is 658.164161.

What is the Molecular Formula of the compound?

The Molecular Formula of the compound is C42H36FeP2.

What is the InChIKey of the compound?

The InChIKey of the compound is UOZGNUVEBIDUPV-SYXKTQFYSA-N.