Molecule:100895: Difference between revisions

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molecule
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(auto-generated)
Tag: Manual revert
 
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|trivialname=
|trivialname=
|abbrev=
|abbrev=
|molecularFormula=C<sub>36</sub>H<sub>51</sub>CuN<sub>5</sub>NiS<sub>3</sub>+<sub>3</sub>
|molecularFormula=C<sub>36</sub>H<sub>51</sub>BCuF<sub>4</sub>N<sub>5</sub>S<sub>3</sub>
|molecularMass=770.19395429227
|molecularMass=799.263175412
|synonyms=
|synonyms=
|hasVendors=
|hasVendors=
|moleculeKey=OSYSZEGGSKPGER-UHFFFAOYSA-N
|moleculeKey=FNXBEHUKTWTEKR-UHFFFAOYSA-N
|molOrRxn=
|molOrRxn=
   -INDIGO-02272416582D
   -INDIGO-02282410432D


   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 46 56 0 0 0
M  V30 COUNTS 50 56 0 0 0
M  V30 BEGIN ATOM
M  V30 BEGIN ATOM
M  V30 1 N 6.32687 -3.38644 0.0 0 CFG=1
M  V30 1 N 6.32687 -3.38644 0.0 0 CFG=1
Line 29: Line 29:
M  V30 14 C 12.4684 -4.92174 0.0 0
M  V30 14 C 12.4684 -4.92174 0.0 0
M  V30 15 N 11.5695 -4.945 0.0 0
M  V30 15 N 11.5695 -4.945 0.0 0
M  V30 16 Ni 11.1677 -2.97643 0.0 0 CHG=2
M  V30 16 C 13.3291 -3.78934 0.0 0
M  V30 17 C 13.3291 -3.78934 0.0 0
M  V30 17 C 12.8481 -2.52573 0.0 0
M  V30 18 C 12.8481 -2.52573 0.0 0
M  V30 18 C 12.4452 -1.75808 0.0 0
M  V30 19 C 12.4452 -1.75808 0.0 0
M  V30 19 N 11.5463 -1.75808 0.0 0
M  V30 20 N 11.5463 -1.75808 0.0 0
M  V30 20 C 12.5043 -4.16077 0.0 0
M  V30 21 C 12.5043 -4.16077 0.0 0
M  V30 21 N 11.8064 -3.82768 0.0 0
M  V30 22 N 11.8064 -3.82768 0.0 0
M  V30 22 C 7.72291 -0.96842 0.0 0
M  V30 23 C 7.72291 -0.96842 0.0 0
M  V30 23 C 8.55219 -0.642676 0.0 0
M  V30 24 C 8.55219 -0.642676 0.0 0
M  V30 24 C 9.35605 0.752717 0.0 0
M  V30 25 C 9.35605 0.752717 0.0 0
M  V30 25 C 8.55183 0.288681 0.0 0
M  V30 26 C 8.55183 0.288681 0.0 0
M  V30 26 C 10.1631 0.287471 0.0 0
M  V30 27 C 10.1631 0.287471 0.0 0
M  V30 27 C 9.36249 -1.10978 0.0 0
M  V30 28 C 9.36249 -1.10978 0.0 0
M  V30 28 C 10.1655 -0.639205 0.0 0
M  V30 29 C 10.1655 -0.639205 0.0 0
M  V30 29 C 10.9948 -0.918413 0.0 0
M  V30 30 C 10.9948 -0.918413 0.0 0
M  V30 30 C 7.62984 -6.08367 0.0 0
M  V30 31 C 7.62984 -6.08367 0.0 0
M  V30 31 C 8.59863 -6.55722 0.0 0
M  V30 32 C 8.59863 -6.55722 0.0 0
M  V30 32 C 10.209 -6.5557 0.0 0
M  V30 33 C 10.209 -6.5557 0.0 0
M  V30 33 C 9.40503 -6.09124 0.0 0
M  V30 34 C 9.40503 -6.09124 0.0 0
M  V30 34 C 10.2096 -7.48728 0.0 0
M  V30 35 C 10.2096 -7.48728 0.0 0
M  V30 35 C 8.59925 -7.49249 0.0 0
M  V30 36 C 8.59925 -7.49249 0.0 0
M  V30 36 C 9.40831 -7.95272 0.0 0
M  V30 37 C 9.40831 -7.95272 0.0 0
M  V30 37 C 8.59297 -4.29394 0.0 0
M  V30 38 C 8.59297 -4.29394 0.0 0
M  V30 38 C 10.2034 -4.29349 0.0 0
M  V30 39 C 10.2034 -4.29349 0.0 0
M  V30 39 C 9.39969 -3.8285 0.0 0
M  V30 40 C 9.39969 -3.8285 0.0 0
M  V30 40 C 10.2034 -5.22506 0.0 0
M  V30 41 C 10.2034 -5.22506 0.0 0
M  V30 41 C 8.59297 -5.22924 0.0 0
M  V30 42 C 8.59297 -5.22924 0.0 0
M  V30 42 C 9.40172 -5.68994 0.0 0
M  V30 43 C 9.40172 -5.68994 0.0 0
M  V30 43 C 7.91001 -4.25585 0.0 0
M  V30 44 C 7.91001 -4.25585 0.0 0
M  V30 44 C 10.9246 -4.29349 0.0 0
M  V30 45 C 10.9246 -4.29349 0.0 0
M  V30 45 C 11.015 -6.09035 0.0 0
M  V30 46 C 11.015 -6.09035 0.0 0
M  V30 46 B 4.8 0.15 0.0 0 CHG=-1
M  V30 47 F 5.8 0.15 0.0 0
M  V30 48 F 3.8 0.15 0.0 0
M  V30 49 F 4.8 1.15 0.0 0
M  V30 50 F 4.8 -0.85 0.0 0
M  V30 END ATOM
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 BEGIN BOND
Line 78: Line 82:
M  V30 15 1 13 14
M  V30 15 1 13 14
M  V30 16 1 14 15
M  V30 16 1 14 15
M  V30 17 10 12 16
M  V30 17 1 12 16 CFG=1
M  V30 18 1 12 17 CFG=1
M  V30 18 1 12 17 CFG=3
M  V30 19 1 12 18 CFG=3
M  V30 19 1 17 18
M  V30 20 1 18 19
M  V30 20 1 18 19
M  V30 21 1 19 20
M  V30 21 1 16 20
M  V30 22 10 20 16
M  V30 22 1 20 21
M  V30 23 1 17 21
M  V30 23 1 9 22
M  V30 24 1 21 22
M  V30 24 1 22 23
M  V30 25 10 22 16
M  V30 25 2 25 23
M  V30 26 10 15 16
M  V30 26 2 26 24
M  V30 27 1 9 23
M  V30 27 1 23 27
M  V30 28 1 23 24
M  V30 28 1 24 25
M  V30 29 2 26 24
M  V30 29 2 27 28
M  V30 30 2 27 25
M  V30 30 1 28 26
M  V30 31 1 24 28
M  V30 31 1 28 29
M  V30 32 1 25 26
M  V30 32 1 4 30
M  V30 33 2 28 29
M  V30 33 1 30 31
M  V30 34 1 29 27
M  V30 34 2 33 31
M  V30 35 1 29 30
M  V30 35 2 34 32
M  V30 36 1 4 31
M  V30 36 1 31 35
M  V30 37 1 31 32
M  V30 37 1 32 33
M  V30 38 2 34 32
M  V30 38 2 35 36
M  V30 39 2 35 33
M  V30 39 1 36 34
M  V30 40 1 32 36
M  V30 40 2 39 37
M  V30 41 1 33 34
M  V30 41 2 40 38
M  V30 42 2 36 37
M  V30 42 1 37 41
M  V30 43 1 37 35
M  V30 43 1 38 39
M  V30 44 2 40 38
M  V30 44 2 41 42
M  V30 45 2 41 39
M  V30 45 1 42 40
M  V30 46 1 38 42
M  V30 46 1 37 43
M  V30 47 1 39 40
M  V30 47 1 43 11
M  V30 48 2 42 43
M  V30 48 1 29 19
M  V30 49 1 43 41
M  V30 49 1 38 44
M  V30 50 1 38 44
M  V30 50 1 44 21
M  V30 51 1 44 11
M  V30 51 1 32 45
M  V30 52 1 30 20
M  V30 52 1 45 15
M  V30 53 1 39 45
M  V30 53 1 46 47
M  V30 54 1 45 22
M  V30 54 1 46 48
M  V30 55 1 33 46
M  V30 55 1 46 49
M  V30 56 1 46 15
M  V30 56 1 46 50
M  V30 END BOND
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 BEGIN COLLECTION
Line 124: Line 128:
M  V30 END CTAB
M  V30 END CTAB
M  END
M  END
 
|smiles=N123CCS4CC5C=C(CNCCN6CCNCC7C=C(CS([Cu+]14S(CC1C=CC=C(CNCC6)C=1)CC2)CC3)C=CC=7)C=CC=5.[B-](F)(F)(F)F
|smiles=N123CCS4CC5C=C(CN6[Ni+2]78N9CC%10C=C(C=CC=%10)CS([Cu+]14S(CC1C=CC=C(CN7CCN8(CC6)CC9)C=1)CC2)CC3)C=CC=5
|inchi=1S/C36H51N5S3.BF4.Cu/c1-4-31-22-34(7-1)28-42-19-16-41-17-20-43-29-35-8-2-5-32(23-35)26-38-11-14-40(13-10-37-25-31)15-12-39-27-33-6-3-9-36(24-33)30-44-21-18-41;2-1(3,4)5;/h1-9,22-24,37-39H,10-21,25-30H2;;/q;-1;+1
|inchi=1S/C36H51N5S3.Cu.Ni/c1-4-31-22-34(7-1)28-42-19-16-41-17-20-43-29-35-8-2-5-32(23-35)26-38-11-14-40(13-10-37-25-31)15-12-39-27-33-6-3-9-36(24-33)30-44-21-18-41;;/h1-9,22-24,37-39H,10-21,25-30H2;;/q;+1;+2
|inchikey=FNXBEHUKTWTEKR-UHFFFAOYSA-N
|inchikey=OSYSZEGGSKPGER-UHFFFAOYSA-N
|width=300
|width=300px
|height=200
|height=200px
|float=none
|float=none
|parent=
|parent=
}}
}}

Latest revision as of 09:23, 6 May 2024

‎

Properties
CID n/a
CAS n/a
IUPAC-Name n/a
Abbreviation n/a
Trivialname n/a
Exact mass 799.263175412
Molecular formula C36H51BCuF4N5S3
LogP n/a
Has vendors n/a
Molecular role n/a
Synonyms n/a

100895


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‎

Molecule is used on following pages

publication
investigation
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