Molecule:100997: Difference between revisions
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molecule
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{{Molecule | {{Molecule | ||
|trivialname= | |trivialname=trans-Re2Cl2 | ||
|molecularFormula= | |||
|molecularFormula= | |molecularMass= | ||
|molecularMass | |||
|moleculeKey=OKIVQGZJJNIKMT-UHFFFAOYSA-L | |moleculeKey=OKIVQGZJJNIKMT-UHFFFAOYSA-L | ||
|molOrRxn= | |molOrRxn= | ||
-INDIGO- | -INDIGO-12142410453D | ||
0 0 0 0 0 0 0 0 0 0 0 V3000 | 0 0 0 0 0 0 0 0 0 0 0 V3000 | ||
| Line 14: | Line 11: | ||
M V30 COUNTS 54 62 0 0 0 | M V30 COUNTS 54 62 0 0 0 | ||
M V30 BEGIN ATOM | M V30 BEGIN ATOM | ||
M V30 1 C -9. | M V30 1 C -8.9655 9.7668 -0.024 0 | ||
M V30 2 C -6. | M V30 2 C -8.9655 6.3005 -0.024 0 | ||
M V30 3 C -4. | M V30 3 C -5.9635 4.5673 -0.024 0 | ||
M V30 4 C -6. | M V30 4 C -2.9616 6.3005 -0.024 0 | ||
M V30 5 C -9. | M V30 5 C -2.9616 9.7668 -0.024 0 | ||
M V30 6 C -11. | M V30 6 C -5.9635 11.5 -0.024 0 | ||
M V30 7 C | M V30 7 C 0.0404 4.5673 -0.024 0 | ||
M V30 8 C | M V30 8 C 3.0423 6.3005 -0.024 0 | ||
M V30 9 C | M V30 9 C 3.0423 9.7668 -0.024 0 | ||
M V30 10 C | M V30 10 C 0.0404 11.5 -0.024 0 | ||
M V30 11 C | M V30 11 C 6.0442 4.5673 -0.024 0 | ||
M V30 12 C | M V30 12 C 9.0462 6.3005 -0.024 0 | ||
M V30 13 C | M V30 13 C 9.0462 9.7668 -0.024 0 | ||
M V30 14 C | M V30 14 C 6.0442 11.5 -0.024 0 | ||
M V30 15 C 6. | M V30 15 C -12.6304 -6.3011 6.2431 0 | ||
M V30 16 C | M V30 16 C -12.6738 -9.767 6.2146 0 | ||
M V30 17 C 11. | M V30 17 C -11.0484 -11.5 3.6906 0 | ||
M V30 18 C 9. | M V30 18 C -9.3795 -9.767 1.1952 0 | ||
M V30 19 C 6. | M V30 19 C -9.3361 -6.3011 1.2237 0 | ||
M V30 20 N 4. | M V30 20 N -10.9615 -4.5681 3.7477 0 | ||
M V30 21 C 4. | M V30 21 C -7.6672 -4.5681 -1.2717 0 | ||
M V30 22 C | M V30 22 C -6.0418 -6.3011 -3.7957 0 | ||
M V30 23 C | M V30 23 C -4.3729 -4.5681 -6.2911 0 | ||
M V30 24 C | M V30 24 C -4.3295 -1.1021 -6.2626 0 | ||
M V30 25 C - | M V30 25 C -5.9549 0.6309 -3.7386 0 | ||
M V30 26 N | M V30 26 N -7.6237 -1.1021 -1.2432 0 | ||
M V30 27 | M V30 27 C 12.6986 -6.0122 6.2911 0 | ||
M V30 28 C | M V30 28 C 12.742 -9.4782 6.2626 0 | ||
M V30 29 C -3. | M V30 29 C 11.1166 -11.2111 3.7386 0 | ||
M V30 30 C - | M V30 30 C 9.4478 -9.4782 1.2432 0 | ||
M V30 31 | M V30 31 C 9.4043 -6.0122 1.2717 0 | ||
M V30 32 | M V30 32 N 11.0297 -4.2792 3.7957 0 | ||
M V30 33 | M V30 33 C 7.7354 -4.2792 -1.2237 0 | ||
M V30 34 | M V30 34 C 6.11 -6.0122 -3.7477 0 | ||
M V30 35 C | M V30 35 C 4.4411 -4.2792 -6.2431 0 | ||
M V30 36 C | M V30 36 C 4.3977 -0.8133 -6.2146 0 | ||
M V30 37 C | M V30 37 C 6.0231 0.9197 -3.6906 0 | ||
M V30 38 | M V30 38 N 7.6919 -0.8133 -1.1952 0 | ||
M V30 39 | M V30 39 Re -12.4805 0.5172 -0.024 0 CHG=1 | ||
M V30 40 | M V30 40 C -15.9468 0.5172 -0.024 0 CHG=-1 | ||
M V30 41 C | M V30 41 C -12.4805 3.9836 -0.024 0 CHG=-1 | ||
M V30 42 C | M V30 42 C -14.9315 2.9683 -0.024 0 CHG=-1 | ||
M V30 43 | M V30 43 O -19.4132 0.5172 -0.024 0 CHG=1 | ||
M V30 44 | M V30 44 O -17.3826 5.4194 -0.024 0 CHG=1 | ||
M V30 45 | M V30 45 O -12.4805 7.4499 -0.024 0 CHG=1 | ||
M V30 46 | M V30 46 Cl -8.7739 2.2504 -0.024 0 CHG=-1 | ||
M V30 47 Re | M V30 47 Re 12.4805 0.4761 -0.024 0 CHG=1 | ||
M V30 48 | M V30 48 C 15.9468 0.4761 -0.024 0 CHG=-1 | ||
M V30 49 C | M V30 49 C 12.4805 3.9424 -0.024 0 CHG=-1 | ||
M V30 50 C | M V30 50 C 14.9315 2.9272 -0.024 0 CHG=-1 | ||
M V30 51 O | M V30 51 O 19.4132 0.4761 -0.024 0 CHG=1 | ||
M V30 52 O | M V30 52 O 17.3826 5.3782 -0.024 0 CHG=1 | ||
M V30 53 | M V30 53 O 12.4805 7.4088 -0.024 0 CHG=1 | ||
M V30 54 | M V30 54 Cl 8.7739 2.2093 -0.024 0 CHG=-1 | ||
M V30 END ATOM | M V30 END ATOM | ||
M V30 BEGIN BOND | M V30 BEGIN BOND | ||
| Line 99: | Line 96: | ||
M V30 28 2 25 26 | M V30 28 2 25 26 | ||
M V30 29 1 26 21 | M V30 29 1 26 21 | ||
M V30 30 | M V30 30 2 27 28 | ||
M V30 31 | M V30 31 1 28 29 | ||
M V30 32 | M V30 32 2 29 30 | ||
M V30 33 | M V30 33 1 30 31 | ||
M V30 34 | M V30 34 2 31 32 | ||
M V30 35 | M V30 35 1 32 27 | ||
M V30 36 | M V30 36 1 31 33 | ||
M V30 37 | M V30 37 2 33 34 | ||
M V30 38 | M V30 38 1 34 35 | ||
M V30 39 | M V30 39 2 35 36 | ||
M V30 40 | M V30 40 1 36 37 | ||
M V30 41 | M V30 41 2 37 38 | ||
M V30 42 | M V30 42 1 38 33 | ||
M V30 43 1 | M V30 43 1 3 25 | ||
M V30 44 | M V30 44 1 11 37 | ||
M V30 45 | M V30 45 3 40 43 | ||
M V30 46 | M V30 46 3 42 44 | ||
M V30 47 | M V30 47 3 41 45 | ||
M V30 48 | M V30 48 3 48 51 | ||
M V30 49 | M V30 49 3 50 52 | ||
M V30 50 | M V30 50 3 49 53 | ||
M V30 51 | M V30 51 10 20 39 | ||
M V30 52 | M V30 52 10 26 39 | ||
M V30 53 | M V30 53 10 46 39 | ||
M V30 54 | M V30 54 10 40 39 | ||
M V30 55 10 | M V30 55 10 42 39 | ||
M V30 56 10 | M V30 56 10 41 39 | ||
M V30 57 10 | M V30 57 10 54 47 | ||
M V30 58 10 | M V30 58 10 49 47 | ||
M V30 59 10 | M V30 59 10 50 47 | ||
M V30 60 10 | M V30 60 10 48 47 | ||
M V30 61 | M V30 61 10 32 47 | ||
M V30 62 | M V30 62 10 38 47 | ||
M V30 END BOND | M V30 END BOND | ||
M V30 END CTAB | M V30 END CTAB | ||
M END | M END | ||
|smiles=C1C=C2C=C3C=CC=C(C4=N5[Re+](N6C=CC=CC=6C5=CC=C4)([C-]#[O+])([C-]#[O+])([C-]#[O+])[Cl-])C3=CC2=C(C2=N3[Re+]([C-]#[O+])([C-]#[O+])([C-]#[O+])([Cl-])N4C=CC=CC=4C3=CC=C2)C=1 | |||
|smiles=C1C=C2C=C3C=CC=C(C4=N5[Re+](N6C=CC=CC=6C5=CC=C4)([C-]#[O+])([C-]#[O+])([C-]#[O+])[Cl-])C3=CC2=C(C2=N3[Re+] | |||
|inchi=1S/C34H22N4.6CO.2ClH.2Re/c1-3-19-35-31(13-1)33-17-7-15-29(37-33)25-11-5-9-23-21-24-10-6-12-26(28(24)22-27(23)25)30-16-8-18-34(38-30)32-14-2-4-20-36-32;6*1-2;;;;/h1-22H;;;;;;;2*1H;;/q;;;;;;;;;2*+1/p-2 | |inchi=1S/C34H22N4.6CO.2ClH.2Re/c1-3-19-35-31(13-1)33-17-7-15-29(37-33)25-11-5-9-23-21-24-10-6-12-26(28(24)22-27(23)25)30-16-8-18-34(38-30)32-14-2-4-20-36-32;6*1-2;;;;/h1-22H;;;;;;;2*1H;;/q;;;;;;;;;2*+1/p-2 | ||
|inchikey=OKIVQGZJJNIKMT-UHFFFAOYSA-L | |inchikey=OKIVQGZJJNIKMT-UHFFFAOYSA-L | ||
| Line 142: | Line 138: | ||
|height=200px | |height=200px | ||
|float=none | |float=none | ||
|abbrev= | |||
|synonyms= | |||
|hasVendors= | |||
|parent= | |parent= | ||
}} | }} | ||
Latest revision as of 11:44, 21 November 2025
| Properties | |
|---|---|
| CID | n/a |
| CAS | n/a |
| IUPAC-Name | n/a |
| Abbreviation | n/a |
| Trivialname | trans-Re2Cl2 |
| Exact mass | n/a |
| Molecular formula | n/a |
| LogP | n/a |
| Has vendors | n/a |
| Molecular role | n/a |
| Synonyms | n/a |
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