Back to Search
Molecule
(T-4)-[Tetrahydroborato(1-)-Κh,Κh′]Bis(Triphenylphosphine)Copper
CAS: 16903-61-0 · C36H34BCuP2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 16903-61-0
- Molecular Formula
- C36H34BCuP2
- Molecular Mass
- 602.97 g/mol
Identifiers
CAS Registry Number
16903-61-0
SMILES
[BH4-].[Cu+].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChI Key
YVXRFTLDBYUBGJ-UHFFFAOYSA-N
InChI
InChI=1S/2C18H15P.BH4.Cu/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;/h2*1-15H;1H4;/q;;-1;+1
Names and Synonyms
- (T-4)-[Tetrahydroborato(1-)-Κh,Κh′]Bis(Triphenylphosphine)Copper Systematic Name
- Copper, [tetrahydroborato(1-)-κH,κH′]bis(triphenylphosphine)-, (T-4)- Synonym
- Copper, [tetrahydroborato(1-)]bis(triphenylphosphine)- Synonym
- Copper, [tetrahydroborato(1-)-H,H′]bis(triphenylphosphine)-, (T-4)- Synonym
- Copper, (tetrahydroborato)bis(triphenylphosphine)- Synonym
- (T-4)-[Tetrahydroborato(1-)-κH,κH′]bis(triphenylphosphine)copper Synonym
- [Tetrahydroborato(1-)]bis(triphenylphosphine)copper Synonym
- (Tetrahydroborato)bis(triphenylphosphine)copper Synonym
- Tetrahydroboratobis(triphenylphosphine)copper(I) Synonym
- Bis(triphenylphosphine)cuprous borohydride Synonym
- Bis(triphenylphosphine)copper(I) borohydride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 602.97 g/mol | CAS Common Chemistry |
| 602.9740000000002 g/mol | RDKit | |
| 602.974 g/mol | RDKit | |
| 604.988 g/mol | chempirical lib | |
| Canonical SMILES | [H-][B+3]1([H-])[H-][Cu+]([H-]1)([P](C=2C=CC=CC2)(C=3C=CC=CC3)C=4C=CC=CC4)[P](C=5C=CC=CC5)(C=6C=CC=CC6)C=7C=CC=CC7 | CAS Common Chemistry |
| InChI | InChI=1S/2C18H15P.BH4.Cu/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;/h2*1-15H;1H4;/q;;-1;+1 | CAS Common Chemistry |
| InChI Key | InChIKey=YVXRFTLDBYUBGJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 177 °C | CAS Common Chemistry |
| Name | (T-4)-[Tetrahydroborato(1-)-κH,κH′]bis(triphenylphosphine)copper | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.435500000000006 | RDKit |
| 5.4355 | RDKit | |
| Molar Refractivity | 181.6299999999996 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 602.1524772480001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 602.97 g/mol. Edit any field — others recompute live.
