Molecule:100987: Difference between revisions
From ChemWiki
molecule
auto-generated |
auto-generated |
||
| Line 2: | Line 2: | ||
|trivialname= | |trivialname= | ||
|abbrev= | |abbrev= | ||
|molecularFormula=C<sub>65</sub>H<sub>48</sub> | |molecularFormula=C<sub>65</sub>H<sub>48</sub>BCuF<sub>4</sub>N<sub>2</sub>Na<sub>4</sub>O<sub>13</sub>P<sub>2</sub>S<sub>4</sub> | ||
|molecularMass= | |molecularMass=1496.043039756 | ||
|synonyms= | |synonyms= | ||
|hasVendors= | |hasVendors= | ||
|moleculeKey= | |moleculeKey=GPJHXPCFGPLTHZ-UHFFFAOYSA-L | ||
|molOrRxn= | |molOrRxn= | ||
-INDIGO- | -INDIGO-01102515402D | ||
0 0 0 0 0 0 0 0 0 0 0 V3000 | 0 0 0 0 0 0 0 0 0 0 0 V3000 | ||
M V30 BEGIN CTAB | M V30 BEGIN CTAB | ||
M V30 COUNTS | M V30 COUNTS 96 104 6 0 0 | ||
M V30 BEGIN ATOM | M V30 BEGIN ATOM | ||
M V30 1 C -2.56114 1.6625 0.0 0 | M V30 1 C -2.56114 1.6625 0.0 0 | ||
| Line 101: | Line 101: | ||
M V30 86 O -4.40356 -0.108505 0.0 0 | M V30 86 O -4.40356 -0.108505 0.0 0 | ||
M V30 87 O -4.70426 -1.23083 0.0 0 CHG=-1 | M V30 87 O -4.70426 -1.23083 0.0 0 CHG=-1 | ||
M V30 88 B 1.21699 -3.525 0.0 0 CHG=-1 | |||
M V30 89 F 2.08301 -3.025 0.0 0 | |||
M V30 90 F 1.21699 -2.525 0.0 0 | |||
M V30 91 F 0.251061 -3.78382 0.0 0 | |||
M V30 92 F 1.92409 -4.23211 0.0 0 | |||
M V30 93 Na 8.1 2.5 0.0 0 CHG=1 | |||
M V30 94 Na 7.875 -1.975 0.0 0 CHG=1 | |||
M V30 95 Na -4.625 -1.75 0.0 0 CHG=1 | |||
M V30 96 Na -4.5 1.925 0.0 0 CHG=1 | |||
M V30 END ATOM | M V30 END ATOM | ||
M V30 BEGIN BOND | M V30 BEGIN BOND | ||
| Line 203: | Line 212: | ||
M V30 99 8 4 17 | M V30 99 8 4 17 | ||
M V30 100 8 14 17 | M V30 100 8 14 17 | ||
M V30 101 1 88 89 | |||
M V30 102 1 88 90 | |||
M V30 103 1 88 91 | |||
M V30 104 1 88 92 | |||
M V30 END BOND | M V30 END BOND | ||
M V30 BEGIN SGROUP | M V30 BEGIN SGROUP | ||
| Line 232: | Line 245: | ||
M V30 END CTAB | M V30 END CTAB | ||
M END | M END | ||
|smiles=C1(C=C(C)N2~[Cu+](~N3C4C=2C=1C(=C(C=4C(=CC=3C)C1C=CC=CC=1)S([O-])(=O)=O)S([O-])(=O)=O)1~P(C2C=C(C=C3C(C)(C)C4=CC(=CC(P~1(C1C=CC=CC=1)C1C=CC=CC=1)=C4OC3=2)S([O-])(=O)=O)S([O-])(=O)=O)(C1C=CC=CC=1)C1C=CC=CC=1)C1C=CC=CC=1 | |smiles=C1(C=C(C)N2~[Cu+](~N3C4C=2C=1C(=C(C=4C(=CC=3C)C1C=CC=CC=1)S([O-])(=O)=O)S([O-])(=O)=O)1~P(C2C=C(C=C3C(C)(C)C4=CC(=CC(P~1(C1C=CC=CC=1)C1C=CC=CC=1)=C4OC3=2)S([O-])(=O)=O)S([O-])(=O)=O)(C1C=CC=CC=1)C1C=CC=CC=1)C1C=CC=CC=1.[B-](F)(F)(F)F.[Na+].[Na+].[Na+].[Na+] | ||
|inchi=1S/C39H32O7P2S2.C26H20N2O6S2.Cu/c1-39(2)33-23-31(49(40,41)42)25-35(47(27-15-7-3-8-16-27)28-17-9-4-10-18-28)37(33)46-38-34(39)24-32(50(43,44)45)26-36(38)48(29-19-11-5-12-20-29)30-21-13-6-14-22-30;1-15-13-19(17-9-5-3-6-10-17)21-23(27-15)24-22(26(36(32,33)34)25(21)35(29,30)31)20(14-16(2)28-24)18-11-7-4-8-12-18;/h3-26H,1-2H3,(H,40,41,42)(H,43,44,45);3-14H,1-2H3,(H,29,30,31)(H,32,33,34);/q;;-1/p-2 | |inchi=1S/C39H32O7P2S2.C26H20N2O6S2.BF4.Cu.4Na/c1-39(2)33-23-31(49(40,41)42)25-35(47(27-15-7-3-8-16-27)28-17-9-4-10-18-28)37(33)46-38-34(39)24-32(50(43,44)45)26-36(38)48(29-19-11-5-12-20-29)30-21-13-6-14-22-30;1-15-13-19(17-9-5-3-6-10-17)21-23(27-15)24-22(26(36(32,33)34)25(21)35(29,30)31)20(14-16(2)28-24)18-11-7-4-8-12-18;2-1(3,4)5;;;;;/h3-26H,1-2H3,(H,40,41,42)(H,43,44,45);3-14H,1-2H3,(H,29,30,31)(H,32,33,34);;;;;;/q;;2*-1;4*+1/p-2 | ||
|inchikey= | |inchikey=GPJHXPCFGPLTHZ-UHFFFAOYSA-L | ||
|width=200 | |width=200 | ||
|height=200 | |height=200 | ||
Revision as of 15:41, 10 January 2025
| Properties | |
|---|---|
| CID | n/a |
| CAS | n/a |
| IUPAC-Name | n/a |
| Abbreviation | n/a |
| Trivialname | n/a |
| Exact mass | 1496.043039756 |
| Molecular formula | C65H48BCuF4N2Na4O13P2S4 |
| LogP | n/a |
| Has vendors | n/a |
| Molecular role | n/a |
| Synonyms | n/a |
Click here to copy MOL-file.
Click here to show SMILES and InChI.
Molecule is used on following pages
publication
investigation
Molecule roles
| Investigation type | Photosensitizer |
|---|---|
| Photocatalytic CO2 conversion experiments |
|
| Cyclic Voltammetry experiments |  |
| Absorption Emission Spectroscopy experiments | |
| Ultraviolett Visuell experiments | |
