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[2′-(Amino-Κn)[1,1′-Biphenyl]-2-Yl-Κc]Chloro[[5-(Diphenylphosphino)-9,9-Dimethyl-9H-Xanthen-4-Yl]Diphenylphosphine-Κp]Palladium
CAS: 1375325-77-1 | C51H42ClNOP2Pd
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1375325-77-1
Molecular Formula:
C51H42ClNOP2Pd
Molecular Mass:
888.72 g/mol
Names and Synonyms:
[2′-(Amino-Κn)[1,1′-Biphenyl]-2-Yl-Κc]Chloro[[5-(Diphenylphosphino)-9,9-Dimethyl-9H-Xanthen-4-Yl]Diphenylphosphine-Κp]Palladium
Palladium, [2′-(amino-κN)[1,1′-biphenyl]-2-yl-κC]chloro[[5-(diphenylphosphino)-9,9-dimethyl-9H-xanthen-4-yl]diphenylphosphine-κP]-
[2′-(Amino-κN)[1,1′-biphenyl]-2-yl-κC]chloro[[5-(diphenylphosphino)-9,9-dimethyl-9H-xanthen-4-yl]diphenylphosphine-κP]palladium
XantPhos Pd G2
XantPhos-Pd-G2
Identifiers:
SMILES:
CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21.Nc1ccccc1-c1[c-]cccc1.[Cl-].[Pd+2]
InChI:
InChI=1S/C39H32OP2.C12H10N.ClH.Pd/c1-39(2)33-25-15-27-35(41(29-17-7-3-8-18-29)30-19-9-4-10-20-30)37(33)40-38-34(39)26-16-28-36(38)42(31-21-11-5-12-22-31)32-23-13-6-14-24-32;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;;/h3-28H,1-2H3;1-6,8-9H,13H2;1H;/q;-1;;+2/p-1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 888.72 g/mol | CAS Common Chemistry |
| 888.7239999999999 g/mol | RDKit | |
| 887.1465019039999 g/mol | RDKit | |
| Canonical SMILES | [Cl-][Pd+2]1([C-]=2C=CC=CC2C=3C=CC=CC3[NH2]1)[P](C=4C=CC=CC4)(C=5C=CC=CC5)C=6C=CC=C7C6OC=8C(=CC=CC8C7(C)C)P(C=9C=CC=CC9)C=%10C=CC=CC%10 | CAS Common Chemistry |
| InChI | InChI=1S/C39H32OP2.C12H10N.ClH.Pd/c1-39(2)33-25-15-27-35(41(29-17-7-3-8-18-29)30-19-9-4-10-20-30)37(33)40-38-34(39)26-16-28-36(38)42(31-21-11-5-12-22-31)32-23-13-6-14-24-32;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;;/h3-28H,1-2H3;1-6,8-9H,13H2;1H;/q;-1;;+2/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=FAEFBQZYGQRYRN-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | [2′-(Amino-κN)[1,1′-biphenyl]-2-yl-κC]chloro[[5-(diphenylphosphino)-9,9-dimethyl-9H-xanthen-4-yl]diphenylphosphine-κP]palladium | CAS Common Chemistry |
| Heavy Atom Count | 57 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 8 | RDKit |
| Topological Polar Surface Area | 35.25 Ų | RDKit |
| LogP | 7.372090000000012 | RDKit |
| Molar Refractivity | 237.62439999999938 | RDKit |
