(R)-(+)-1,1'-Bis(diphenylphosphino)-2,2'-bis(N,N-diisopropylamido)ferrocene, (R)-CTH-JAFAPhos

C48H54FeN2O2P2+2 — CID 11967227

IUPAC—
SMILESCC(C)N(C(=O)[C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1)C(C)C.CC(C)N(C(=O)[C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1)C(C)C.[Fe+2]
InChIInChI=1S/2C24H27NOP.Fe/c2*1-18(2)25(19(3)4)24(26)22-16-11-17-23(22)27(20-12-7-5-8-13-20)21-14-9-6-10-15-21;/h2*5-19H,1-4H3;/q;;+2
InChIKeyVKZUQQDPLUCZCH-UHFFFAOYSA-N
MW808.77 g/mol
LogP8.99
Rot. Bonds12

About (R)-(+)-1,1'-Bis(diphenylphosphino)-2,2'-bis(N,N-diisopropylamido)ferrocene, (R)-CTH-JAFAPhos

(R)-(+)-1,1'-Bis(diphenylphosphino)-2,2'-bis(N,N-diisopropylamido)ferrocene, (R)-CTH-JAFAPhos (PubChem CID 11967227) has the molecular formula C48H54FeN2O2P2+2 and a molecular weight of 808.77 g/mol.

Molecular Properties

Compound Name(R)-(+)-1,1'-Bis(diphenylphosphino)-2,2'-bis(N,N-diisopropylamido)ferrocene, (R)-CTH-JAFAPhos
PubChem CID11967227
Molecular FormulaC48H54FeN2O2P2+2
Molecular Weight808.77 g/mol
Exact Mass808.30
IUPAC Name—
SMILESCC(C)N(C(=O)[C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1)C(C)C.CC(C)N(C(=O)[C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1)C(C)C.[Fe+2]
InChIInChI=1S/2C24H27NOP.Fe/c2*1-18(2)25(19(3)4)24(26)22-16-11-17-23(22)27(20-12-7-5-8-13-20)21-14-9-6-10-15-21;/h2*5-19H,1-4H3;/q;;+2
InChIKeyVKZUQQDPLUCZCH-UHFFFAOYSA-N
XLogP8.99
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.77
LogP ≤ 58.99
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 (R)-(+)-1,1'-Bis(diphenylphosphino)-2,2'-bis(N,N-diisopropylamido)ferrocene, (R)-CTH-JAFAPhos?
The IUPAC name of (R)-(+)-1,1'-Bis(diphenylphosphino)-2,2'-bis(N,N-diisopropylamido)ferrocene, (R)-CTH-JAFAPhos (CID 11967227) is not available.
What is the SMILES notation for (R)-(+)-1,1'-Bis(diphenylphosphino)-2,2'-bis(N,N-diisopropylamido)ferrocene, (R)-CTH-JAFAPhos?
The canonical SMILES for (R)-(+)-1,1'-Bis(diphenylphosphino)-2,2'-bis(N,N-diisopropylamido)ferrocene, (R)-CTH-JAFAPhos is CC(C)N(C(=O)[C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1)C(C)C.CC(C)N(C(=O)[C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1)C(C)C.[Fe+2].
What is the InChIKey of (R)-(+)-1,1'-Bis(diphenylphosphino)-2,2'-bis(N,N-diisopropylamido)ferrocene, (R)-CTH-JAFAPhos?
The InChIKey is VKZUQQDPLUCZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H27NOP.Fe/c2*1-18(2)25(19(3)4)24(26)22-16-11-17-23(22)27(20-12-7-5-8-13-20)21-14-9-6-10-15-21;/h2*5-19H,1-4H3;/q;;+2.
What are the key properties of (R)-(+)-1,1'-Bis(diphenylphosphino)-2,2'-bis(N,N-diisopropylamido)ferrocene, (R)-CTH-JAFAPhos?
(R)-(+)-1,1'-Bis(diphenylphosphino)-2,2'-bis(N,N-diisopropylamido)ferrocene, (R)-CTH-JAFAPhos has a molecular weight of 808.77 g/mol, XLogP of 8.99, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-(+)-1,1'-Bis(diphenylphosphino)-2,2'-bis(N,N-diisopropylamido)ferrocene, (R)-CTH-JAFAPhos is sourced from PubChem (CID 11967227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).