Molecule:100755: Difference between revisions
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molecule
(auto-generated) Tag: Reverted |
(auto-generated) Tag: Reverted |
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|moleculeKey=XTLBRFNUSVMBAM-DQIPMIPLSA-K | |moleculeKey=XTLBRFNUSVMBAM-DQIPMIPLSA-K | ||
|molOrRxn= | |molOrRxn= | ||
-INDIGO- | -INDIGO-02262415042D | ||
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 11: | Line 11: | ||
M V30 COUNTS 28 30 0 0 0 | M V30 COUNTS 28 30 0 0 0 | ||
M V30 BEGIN ATOM | M V30 BEGIN ATOM | ||
M V30 1 Cl | M V30 1 Cl 13.0 -3.925 0.0 0 | ||
M V30 2 O | M V30 2 O 13.0 -4.925 0.0 0 | ||
M V30 3 O | M V30 3 O 14.0 -3.925 0.0 0 | ||
M V30 4 O | M V30 4 O 12.0 -3.925 0.0 0 | ||
M V30 5 O | M V30 5 O 13.0 -2.925 0.0 0 CHG=-1 | ||
M V30 6 C 7.50985 -3.90007 0.0 0 | M V30 6 C 7.50985 -3.90007 0.0 0 | ||
M V30 7 C 9.24015 -3.89959 0.0 0 | M V30 7 C 9.24015 -3.89959 0.0 0 | ||
| Line 37: | Line 37: | ||
M V30 25 C 10.5312 -7.21656 0.0 0 | M V30 25 C 10.5312 -7.21656 0.0 0 | ||
M V30 26 Fe 8.35 -6.5 0.0 0 CHG=3 | M V30 26 Fe 8.35 -6.5 0.0 0 CHG=3 | ||
M V30 27 Cl | M V30 27 Cl 12.175 -6.425 0.0 0 CHG=-1 | ||
M V30 28 Cl | M V30 28 Cl 12.2 -7.85 0.0 0 CHG=-1 | ||
M V30 END ATOM | M V30 END ATOM | ||
M V30 BEGIN BOND | M V30 BEGIN BOND | ||
| Line 75: | Line 75: | ||
M END | M END | ||
|smiles=C1C2C(C)=N3[Fe+3]456N(CCN4CCN5CC3)=C(C)C(N=26)=CC=1 | |smiles=Cl([O-])(=O)(=O)=O.C1C2C(C)=N3[Fe+3]456N(CCN4CCN5CC3)=C(C)C(N=26)=CC=1.[Cl-].[Cl-] | ||
|inchi=1S/C15H23N5.ClHO4.2ClH.Fe/c1-12-14-4-3-5-15(20-14)13(2)19-11-9-17-7-6-16-8-10-18-12;2-1(3,4)5;;;/h3-5,16-17H,6-11H2,1-2H3;(H,2,3,4,5);2*1H;/q;;;;+3/p-3/b18-12+,19-13+;;;; | |inchi=1S/C15H23N5.ClHO4.2ClH.Fe/c1-12-14-4-3-5-15(20-14)13(2)19-11-9-17-7-6-16-8-10-18-12;2-1(3,4)5;;;/h3-5,16-17H,6-11H2,1-2H3;(H,2,3,4,5);2*1H;/q;;;;+3/p-3/b18-12+,19-13+;;;; | ||
|inchikey=XTLBRFNUSVMBAM-DQIPMIPLSA-K | |inchikey=XTLBRFNUSVMBAM-DQIPMIPLSA-K | ||
Revision as of 15:05, 26 February 2024
| Properties | |
|---|---|
| CID | n/a |
| CAS | n/a |
| IUPAC-Name | n/a |
| Abbreviation | [Fe(pabop)Cl2][CLO4] |
| Trivialname | n/a |
| 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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