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CID 16218672

PubChem CID
16218672
Structure
CID 16218672_small.png
Molecular Formula
Synonyms
  • 849923-88-2
  • (S)-1-{(R)-2-[BIS(4-METHOXY-3,5-DIMETHYLPHENYL)PHOSPHINO]FERROCENYL}ETHYLDICYCLO
  • (1S)-1-[Bis(4-methoxy-3,5-dimethylphenyl)phosphino]-2-[(1S)-1-(dicyclohexylphosphino)ethyl]ferrocene
  • (S)-1-{(RP)-2-[Bis(4-methoxy-3,5-dimethylphenyl)phosphino]ferrocenyl}ethyldicyclohexylphosphine, >=97%
Molecular Weight
710.7 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2007-07-16
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 16218672.png

1.2 3D Status

Conformer generation is disallowed since MMFF94s unsupported element, MMFF94s unsupported atom valence, mixture or salt

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 InChI

InChI=1S/C37H51O2P2.C5H5.Fe/c1-25-21-32(22-26(2)36(25)38-6)41(33-23-27(3)37(39-7)28(4)24-33)35-20-14-19-34(35)29(5)40(30-15-10-8-11-16-30)31-17-12-9-13-18-31;1-2-4-5-3-1;/h14,19-24,29-31H,8-13,15-18H2,1-7H3;1-5H;/t29-;;/m0../s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.2 InChIKey

QYTRSAIHSZHSTP-UJXPALLWSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 SMILES

CC1=CC(=CC(=C1OC)C)P([C]2[CH][CH][CH][C]2[C@H](C)P(C3CCCCC3)C4CCCCC4)C5=CC(=C(C(=C5)C)OC)C.[CH]1[CH][CH][CH][CH]1.[Fe]
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

2.2 Molecular Formula

C42H56FeO2P2
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
710.7 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
710.310491 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
710.310491 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
18.5Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
47
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
717
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
3
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.05.07)

5 Chemical Vendors

6 Information Sources

CONTENTS