Molecule:100662: Difference between revisions

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molecule
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(10 intermediate revisions by 3 users not shown)
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{{Molecule
{{Molecule
|trivialname=
|abbrev=[MoO(qpdt)2][NBu4]2
|abbrev=
|molecularFormula=
|molecularFormula=
|synonyms=
|moleculeKey=SZEIOHNZAHLTPQ-UHFFFAOYSA-J
|hasVendors=
|moleculeKey=IGLNGZFBERTREK-UHFFFAOYSA-J
|molOrRxn=
|molOrRxn=
   -INDIGO-01242316192D
   -INDIGO-01102415272D


   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 72 77 8 0 0
M  V30 COUNTS 74 79 0 0 0
M  V30 BEGIN ATOM
M  V30 BEGIN ATOM
M  V30 1 Mo 8.675 -5.8 0.0 0 CHG=-2
M  V30 1 Mo 8.675 -5.8 0.0 0 CHG=-2
Line 51: Line 48:
M  V30 37 C 10.6166 -4.06604 0.0 0
M  V30 37 C 10.6166 -4.06604 0.0 0
M  V30 38 O 8.675 -4.8 0.0 0
M  V30 38 O 8.675 -4.8 0.0 0
M  V30 39 N 17.475 -1.825 0.0 0 CHG=1
M  V30 39 C 13.925 -6.27355 0.0 0
M  V30 40 C 17.475 -2.825 0.0 0
M  V30 40 C 3.40218 -5.32419 0.0 0
M  V30 41 C 16.475 -1.825 0.0 0
M  V30 41 N 16.475 -1.4 0.0 0 CHG=1
M  V30 42 C 17.475 -0.825 0.0 0
M  V30 42 C 16.475 -0.4 0.0 0
M  V30 43 C 18.475 -1.825 0.0 0
M  V30 43 C 15.475 -1.4 0.0 0
M  V30 44 C 16.5301 -3.15234 0.0 0
M  V30 44 C 17.475 -1.4 0.0 0
M  V30 45 C 15.7742 -2.49766 0.0 0
M  V30 45 C 16.475 -2.4 0.0 0
M  V30 46 C 14.8293 -2.825 0.0 0
M  V30 46 C 17.341 0.1 0.0 0
M  V30 47 C 15.5301 -2.15234 0.0 0
M  V30 47 C 17.341 1.1 0.0 0
M  V30 48 C 14.7742 -1.49766 0.0 0
M  V30 48 C 18.2071 1.6 0.0 0
M  V30 49 C 13.8293 -1.825 0.0 0
M  V30 49 C 17.975 -2.26603 0.0 0
M  V30 50 C 19.4199 -1.49766 0.0 0
M  V30 50 C 18.975 -2.26603 0.0 0
M  V30 51 C 20.1758 -2.15234 0.0 0
M  V30 51 C 19.475 -3.13205 0.0 0
M  V30 52 C 21.1207 -1.825 0.0 0
M  V30 52 C 15.609 -2.9 0.0 0
M  V30 53 C 17.1477 0.119908 0.0 0
M  V30 53 C 15.609 -3.9 0.0 0
M  V30 54 C 17.8023 0.87582 0.0 0
M  V30 54 C 14.7429 -4.4 0.0 0
M  V30 55 C 17.475 1.82073 0.0 0
M  V30 55 C 14.975 -0.533975 0.0 0
M  V30 56 N 17.475 -6.9 0.0 0 CHG=1
M  V30 56 C 13.975 -0.533975 0.0 0
M  V30 57 C 17.475 -7.9 0.0 0
M  V30 57 C 13.475 0.332051 0.0 0
M  V30 58 C 16.475 -6.9 0.0 0
M  V30 58 N 19.4 -6.95 0.0 0 CHG=1
M  V30 59 C 17.475 -5.9 0.0 0
M  V30 59 C 19.4 -5.95 0.0 0
M  V30 60 C 18.475 -6.9 0.0 0
M  V30 60 C 18.4 -6.95 0.0 0
M  V30 61 C 17.8023 -8.84491 0.0 0
M  V30 61 C 20.4 -6.95 0.0 0
M  V30 62 C 17.1477 -9.60082 0.0 0
M  V30 62 C 19.4 -7.95 0.0 0
M  V30 63 C 17.475 -10.5457 0.0 0
M  V30 63 C 20.266 -5.45 0.0 0
M  V30 64 C 17.1477 -4.95509 0.0 0
M  V30 64 C 20.266 -4.45 0.0 0
M  V30 65 C 17.8023 -4.19918 0.0 0
M  V30 65 C 21.1321 -3.95 0.0 0
M  V30 66 C 17.475 -3.25427 0.0 0
M  V30 66 C 20.9 -7.81603 0.0 0
M  V30 67 C 15.5301 -7.22734 0.0 0
M  V30 67 C 21.9 -7.81603 0.0 0
M  V30 68 C 14.7742 -6.57266 0.0 0
M  V30 68 C 22.4 -8.68205 0.0 0
M  V30 69 C 13.8293 -6.9 0.0 0
M  V30 69 C 18.534 -8.45 0.0 0
M  V30 70 C 19.4199 -6.57266 0.0 0
M  V30 70 C 18.534 -9.45 0.0 0
M  V30 71 C 20.1758 -7.22734 0.0 0
M  V30 71 C 17.6679 -9.95 0.0 0
M  V30 72 C 21.1207 -6.9 0.0 0
M  V30 72 C 17.9 -6.08397 0.0 0
M  V30 73 C 16.9 -6.08397 0.0 0
M  V30 74 C 16.4 -5.21795 0.0 0
M  V30 END ATOM
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 BEGIN BOND
Line 101: Line 100:
M  V30 13 2 13 14
M  V30 13 2 13 14
M  V30 14 1 14 15
M  V30 14 1 14 15
M  V30 15 2 15 6
M  V30 15 1 15 6
M  V30 16 2 17 16
M  V30 16 2 17 16
M  V30 17 1 13 18
M  V30 17 1 13 18
Line 119: Line 118:
M  V30 31 2 29 30
M  V30 31 2 29 30
M  V30 32 1 30 31
M  V30 32 1 30 31
M  V30 33 2 31 22
M  V30 33 1 31 22
M  V30 34 2 33 32
M  V30 34 2 33 32
M  V30 35 1 29 34
M  V30 35 1 29 34
Line 132: Line 131:
M  V30 44 1 3 25
M  V30 44 1 3 25
M  V30 45 2 1 38
M  V30 45 2 1 38
M  V30 46 1 39 40
M  V30 46 1 31 39
M  V30 47 1 39 41
M  V30 47 1 15 40
M  V30 48 1 39 42
M  V30 48 1 41 42
M  V30 49 1 39 43
M  V30 49 1 41 43
M  V30 50 1 40 44
M  V30 50 1 41 44
M  V30 51 1 44 45
M  V30 51 1 41 45
M  V30 52 1 45 46
M  V30 52 1 42 46
M  V30 53 1 41 47
M  V30 53 1 46 47
M  V30 54 1 47 48
M  V30 54 1 47 48
M  V30 55 1 48 49
M  V30 55 1 44 49
M  V30 56 1 43 50
M  V30 56 1 49 50
M  V30 57 1 50 51
M  V30 57 1 50 51
M  V30 58 1 51 52
M  V30 58 1 45 52
M  V30 59 1 42 53
M  V30 59 1 52 53
M  V30 60 1 53 54
M  V30 60 1 53 54
M  V30 61 1 54 55
M  V30 61 1 43 55
M  V30 62 1 56 57
M  V30 62 1 55 56
M  V30 63 1 56 58
M  V30 63 1 56 57
M  V30 64 1 56 59
M  V30 64 1 58 59
M  V30 65 1 56 60
M  V30 65 1 58 60
M  V30 66 1 57 61
M  V30 66 1 58 61
M  V30 67 1 61 62
M  V30 67 1 58 62
M  V30 68 1 62 63
M  V30 68 1 59 63
M  V30 69 1 59 64
M  V30 69 1 63 64
M  V30 70 1 64 65
M  V30 70 1 64 65
M  V30 71 1 65 66
M  V30 71 1 61 66
M  V30 72 1 58 67
M  V30 72 1 66 67
M  V30 73 1 67 68
M  V30 73 1 67 68
M  V30 74 1 68 69
M  V30 74 1 62 69
M  V30 75 1 60 70
M  V30 75 1 69 70
M  V30 76 1 70 71
M  V30 76 1 70 71
M  V30 77 1 71 72
M  V30 77 1 60 72
M  V30 78 1 72 73
M  V30 79 1 73 74
M  V30 END BOND
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(4 40 44 45 46) BRKXYZ=(9 0.000000 0.000000 0.000000 0.0-
M  V30 00000 0.000000 0.000000 0.000000 0.000000 0.000000) BRKXYZ=(9 0.000000-
M  V30  0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.0000-
M  V30 00) LABEL=Bu
M  V30 2 SUP 2 ATOMS=(4 41 47 48 49) BRKXYZ=(9 0.000000 0.000000 0.000000 0.0-
M  V30 00000 0.000000 0.000000 0.000000 0.000000 0.000000) BRKXYZ=(9 0.000000-
M  V30  0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.0000-
M  V30 00) LABEL=Bu
M  V30 3 SUP 3 ATOMS=(4 43 50 51 52) BRKXYZ=(9 0.000000 0.000000 0.000000 0.0-
M  V30 00000 0.000000 0.000000 0.000000 0.000000 0.000000) BRKXYZ=(9 0.000000-
M  V30  0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.0000-
M  V30 00) LABEL=Bu
M  V30 4 SUP 4 ATOMS=(4 42 53 54 55) BRKXYZ=(9 0.000000 0.000000 0.000000 0.0-
M  V30 00000 0.000000 0.000000 0.000000 0.000000 0.000000) BRKXYZ=(9 0.000000-
M  V30  0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.0000-
M  V30 00) LABEL=Bu
M  V30 5 SUP 5 ATOMS=(4 57 61 62 63) BRKXYZ=(9 0.000000 0.000000 0.000000 0.0-
M  V30 00000 0.000000 0.000000 0.000000 0.000000 0.000000) BRKXYZ=(9 0.000000-
M  V30  0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.0000-
M  V30 00) LABEL=Bu
M  V30 6 SUP 6 ATOMS=(4 59 64 65 66) BRKXYZ=(9 0.000000 0.000000 0.000000 0.0-
M  V30 00000 0.000000 0.000000 0.000000 0.000000 0.000000) BRKXYZ=(9 0.000000-
M  V30  0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.0000-
M  V30 00) LABEL=Bu
M  V30 7 SUP 7 ATOMS=(4 58 67 68 69) BRKXYZ=(9 0.000000 0.000000 0.000000 0.0-
M  V30 00000 0.000000 0.000000 0.000000 0.000000 0.000000) BRKXYZ=(9 0.000000-
M  V30  0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.0000-
M  V30 00) LABEL=Bu
M  V30 8 SUP 8 ATOMS=(4 60 70 71 72) BRKXYZ=(9 0.000000 0.000000 0.000000 0.0-
M  V30 00000 0.000000 0.000000 0.000000 0.000000 0.000000) BRKXYZ=(9 0.000000-
M  V30  0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.0000-
M  V30 00) LABEL=Bu
M  V30 END SGROUP
M  V30 END CTAB
M  V30 END CTAB
M  END
M  END
 
|smiles=[Mo-2](=O)1(~SC2C3=NC4C=CC=CC=4N(C)C3OC(C)(C)C=2S~1)1~SC2C(C)(C)OC3N(C)C4C=CC=CC=4N=C3C=2S~1.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
|smiles=[Mo-2](=O)1(~SC2C3=NC4C=CC=CC=4N=C3OC(C)(C)C=2S~1)1~SC2C(C)(C)OC3=NC4C=CC=CC=4N=C3C=2S~1.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
|inchi=1S/2C16H36N.2C14H16N2OS2.Mo.O/c2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*1-14(2)12(19)11(18)10-13(17-14)16(3)9-7-5-4-6-8(9)15-10;;/h2*5-16H2,1-4H3;2*4-7,13,18-19H,1-3H3;;/q2*+1;;;+2;/p-4
|inchi=1S/2C16H36N.2C13H12N2OS2.Mo.O/c2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*1-13(2)11(18)10(17)9-12(16-13)15-8-6-4-3-5-7(8)14-9;;/h2*5-16H2,1-4H3;2*3-6,17-18H,1-2H3;;/q2*+1;;;+2;/p-4
|inchikey=SZEIOHNZAHLTPQ-UHFFFAOYSA-J
|inchikey=IGLNGZFBERTREK-UHFFFAOYSA-J
|width=200
|width=300px
|height=200
|height=IGLNGZFBERTREK-UHFFFAOYSA-J
|float=none
|float=none
|molecularMass=
|trivialname=
|synonyms=
|hasVendors=
|parent=
|parent=
}}
}}

Latest revision as of 11:52, 8 February 2024

‎

Properties
CID n/a
CAS n/a
IUPAC-Name n/a
Abbreviation [MoO(qpdt)2][NBu4]2
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

[MoO(qpdt)2][NBu4]2


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‎

Molecule is used on following pages

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