Molecule:100754: Difference between revisions

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molecule
(auto-generated)
Tag: Manual revert
(auto-generated)
Tag: Reverted
Line 5: Line 5:
|moleculeKey=XPVVGUHKLPZAEN-DAJBKUBHSA-N
|moleculeKey=XPVVGUHKLPZAEN-DAJBKUBHSA-N
|molOrRxn=
|molOrRxn=
   -INDIGO-11302313082D
   -INDIGO-01112413262D


   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 49 56 0 0 0
M  V30 COUNTS 49 60 0 0 0
M  V30 BEGIN ATOM
M  V30 BEGIN ATOM
M  V30 1 C 4.26444 -2.19264 0.0 0
M  V30 1 Zn 13.75 3.15 0.0 0 CHG=2
M  V30 2 N 4.95066 -3.60797 0.0 0 CHG=-1
M  V30 2 C 11.2862 1.25928 0.0 0
M  V30 3 C 5.13521 -2.6936 0.0 0
M  V30 3 C 11.9697 0.587474 0.0 0
M  V30 4 C 3.97264 -3.70955 0.0 0
M  V30 4 C 12.8926 1.09488 0.0 0
M  V30 5 C 3.534 -2.85356 0.0 0
M  V30 5 N 12.7419 2.02099 0.0 0
M  V30 6 C 8.00662 -2.02009 0.0 0
M  V30 6 C 11.7418 2.19059 0.0 0
M  V30 7 C 8.51658 -3.52705 0.0 0
M  V30 7 C 11.9979 5.54572 0.0 0
M  V30 8 C 8.82814 -2.59525 0.0 0
M  V30 8 C 11.2907 4.82612 0.0 0
M  V30 9 N 7.4976 -3.55292 0.0 0
M  V30 9 C 11.7262 3.97401 0.0 0
M  V30 10 C 7.19098 -2.61274 0.0 0
M  V30 10 N 12.6876 4.16061 0.0 0 CHG=-1
M  V30 11 N 5.15903 -5.24596 0.0 0
M  V30 11 C 12.8931 5.12552 0.0 0
M  V30 12 C 4.67909 -6.74346 0.0 0
M  V30 12 C 11.2706 3.0425 0.0 0
M  V30 13 C 5.47557 -6.15555 0.0 0
M  V30 13 C 16.2476 4.94072 0.0 0
M  V30 14 C 3.86667 -6.18575 0.0 0
M  V30 14 C 15.5641 5.61253 0.0 0
M  V30 15 C 4.14196 -5.291 0.0 0
M  V30 15 C 14.6408 5.14082 0.0 0
M  V30 16 N 7.74715 -5.30724 0.0 0 CHG=-1
M  V30 16 N 14.8279 4.14371 0.0 0
M  V30 17 C 9.09989 -6.11388 0.0 0
M  V30 17 C 15.7564 4.00901 0.0 0
M  V30 18 C 8.67727 -5.20374 0.0 0
M  V30 18 C 13.7807 5.59693 0.0 0
M  V30 19 C 8.35684 -6.73786 0.0 0
M  V30 19 C 15.6077 0.619175 0.0 0
M  V30 20 C 7.47905 -6.1624 0.0 0
M  V30 20 C 16.2794 1.30288 0.0 0
M  V30 21 C 3.54011 -4.53811 0.0 0
M  V30 21 C 15.8074 2.26169 0.0 0
M  V30 22 C 6.51552 -6.63012 0.0 0
M  V30 22 N 14.8106 2.03899 0.0 0 CHG=-1
M  V30 23 C 9.15199 -4.36492 0.0 0
M  V30 23 C 14.6407 1.07448 0.0 0
M  V30 24 C 6.13275 -2.19316 0.0 0
M  V30 24 C 13.7886 0.603374 0.0 0
M  V30 25 C 6.51552 -7.63012 0.0 0
M  V30 25 C 16.2636 3.1218 0.0 0
M  V30 26 C 7.38209 -9.12778 0.0 0
M  V30 26 C 13.7804 6.59693 0.0 0
M  V30 27 C 7.38235 -8.13015 0.0 0
M  V30 27 C 17.2635 3.13763 0.0 0
M  V30 28 C 6.51559 -9.62883 0.0 0
M  V30 28 C 13.7903 -0.396624 0.0 0
M  V30 29 C 5.64555 -8.13318 0.0 0
M  V30 29 C 10.2709 3.01733 0.0 0
M  V30 30 C 5.65201 -9.13323 0.0 0
M  V30 30 C 8.77323 2.15076 0.0 0
M  V30 31 C 2.54011 -4.53811 0.0 0
M  V30 31 C 9.77087 2.1505 0.0 0
M  V30 32 C 1.04245 -5.40469 0.0 0
M  V30 32 C 8.27218 3.01726 0.0 0
M  V30 33 C 2.04009 -5.40495 0.0 0
M  V30 33 C 9.76783 3.8873 0.0 0
M  V30 34 C 0.541399 -4.53818 0.0 0
M  V30 34 C 8.76778 3.88084 0.0 0
M  V30 35 C 2.03706 -3.66814 0.0 0
M  V30 35 C 12.9138 8.09459 0.0 0
M  V30 36 C 1.037 -3.67461 0.0 0
M  V30 36 C 12.9135 7.09695 0.0 0
M  V30 37 C 10.152 -4.36492 0.0 0
M  V30 37 C 13.7803 8.59564 0.0 0
M  V30 38 C 11.6496 -3.49834 0.0 0
M  V30 38 C 14.6504 7.09998 0.0 0
M  V30 39 C 10.652 -3.49808 0.0 0
M  V30 39 C 14.6439 8.10004 0.0 0
M  V30 40 C 12.1507 -4.36485 0.0 0
M  V30 40 C 18.7612 4.00421 0.0 0
M  V30 41 C 10.655 -5.23489 0.0 0
M  V30 41 C 17.7635 4.00447 0.0 0
M  V30 42 C 11.6551 -5.22843 0.0 0
M  V30 42 C 19.2622 3.1377 0.0 0
M  V30 43 C 6.13275 -1.19316 0.0 0
M  V30 43 C 17.7666 2.26766 0.0 0
M  V30 44 C 5.26618 0.304505 0.0 0
M  V30 44 C 18.7666 2.27412 0.0 0
M  V30 45 C 5.26592 -0.693131 0.0 0
M  V30 45 C 14.6568 -1.89429 0.0 0
M  V30 46 C 6.13268 0.805557 0.0 0
M  V30 46 C 14.6571 -0.89665 0.0 0
M  V30 47 C 7.00272 -0.690101 0.0 0
M  V30 47 C 13.7903 -2.39534 0.0 0
M  V30 48 C 6.99626 0.309953 0.0 0
M  V30 48 C 12.9203 -0.89968 0.0 0
M  V30 49 Zn 6.4 -4.425 0.0 0 CHG=2
M  V30 49 C 12.9267 -1.89973 0.0 0
M  V30 END ATOM
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 BEGIN BOND
M  V30 1 1 1 5
M  V30 1 2 2 3
M  V30 2 1 2 3
M  V30 2 1 3 4
M  V30 3 2 3 1
M  V30 3 2 4 5
M  V30 4 1 4 2
M  V30 4 1 5 6
M  V30 5 2 5 4
M  V30 5 1 2 6
M  V30 6 1 6 10
M  V30 6 2 6 12
M  V30 7 1 7 8
M  V30 7 1 4 24
M  V30 8 2 8 6
M  V30 8 1 7 8
M  V30 9 2 9 7
M  V30 9 2 8 9
M  V30 10 1 10 9
M  V30 10 1 9 10
M  V30 11 1 11 15
M  V30 11 1 10 11
M  V30 12 1 12 13
M  V30 12 2 7 11
M  V30 13 2 13 11
M  V30 13 1 11 18
M  V30 14 2 14 12
M  V30 14 1 9 12
M  V30 15 1 15 14
M  V30 15 2 13 14
M  V30 16 1 16 20
M  V30 16 1 14 15
M  V30 17 1 17 18
M  V30 17 1 15 16
M  V30 18 1 18 16
M  V30 18 2 16 17
M  V30 19 2 19 17
M  V30 19 1 13 17
M  V30 20 1 20 19
M  V30 20 1 17 25
M  V30 21 1 4 21
M  V30 21 2 15 18
M  V30 22 2 21 15
M  V30 22 2 19 20
M  V30 23 1 13 22
M  V30 23 1 20 21
M  V30 24 2 22 20
M  V30 24 1 21 22
M  V30 25 2 18 23
M  V30 25 1 22 23
M  V30 26 1 23 7
M  V30 26 1 19 23
M  V30 27 2 10 24
M  V30 27 2 23 24
M  V30 28 1 24 3
M  V30 28 2 21 25
M  V30 29 1 22 25
M  V30 29 1 18 26
M  V30 30 2 27 25
M  V30 30 1 25 27
M  V30 31 2 28 26
M  V30 31 1 24 28
M  V30 32 1 25 29
M  V30 32 1 12 29
M  V30 33 1 26 27
M  V30 33 2 31 29
M  V30 34 2 29 30
M  V30 34 2 32 30
M  V30 35 1 30 28
M  V30 35 1 29 33
M  V30 36 1 21 31
M  V30 36 1 30 31
M  V30 37 2 33 31
M  V30 37 2 33 34
M  V30 38 2 34 32
M  V30 38 1 34 32
M  V30 39 1 31 35
M  V30 39 2 36 26
M  V30 40 1 32 33
M  V30 40 2 37 35
M  V30 41 2 35 36
M  V30 41 1 26 38
M  V30 42 1 36 34
M  V30 42 1 35 36
M  V30 43 1 23 37
M  V30 43 2 38 39
M  V30 44 2 39 37
M  V30 44 1 39 37
M  V30 45 2 40 38
M  V30 45 2 41 27
M  V30 46 1 37 41
M  V30 46 2 42 40
M  V30 47 1 38 39
M  V30 47 1 27 43
M  V30 48 2 41 42
M  V30 48 1 40 41
M  V30 49 1 42 40
M  V30 49 2 43 44
M  V30 50 1 24 43
M  V30 50 1 44 42
M  V30 51 2 45 43
M  V30 51 2 46 28
M  V30 52 2 46 44
M  V30 52 2 47 45
M  V30 53 1 43 47
M  V30 53 1 28 48
M  V30 54 1 44 45
M  V30 54 1 45 46
M  V30 55 2 47 48
M  V30 55 2 48 49
M  V30 56 1 48 46
M  V30 56 1 49 47
M  V30 57 10 10 1
M  V30 58 10 1 16
M  V30 59 10 22 1
M  V30 60 10 1 5
M  V30 END BOND
M  V30 END BOND
M  V30 END CTAB
M  V30 END CTAB
M  END
M  END
|smiles=C1=C2/C(/C3C=CC=CC=3)=C3\N=C(/C(/C4C=CC=CC=4)=C4\[N-]/C(=C(/C5C=CC=CC=5)\C5=N/C(=C(/C6C=CC=CC=6)\C(=C1)[N-]2)/C=C5)/C=C\4)C=C\3.[Zn+2]
 
|smiles=[Zn+2]123N4C5=C(C6C=CC=CC=6)C6[N-]1C(C(C1C=CC=CC=1)=C1N2=C(C(C2C=CC=CC=2)=C2[N-]3C(=C(C3C=CC=CC=3)C=4C=C5)C=C2)C=C1)=CC=6
|inchi=1S/C44H28N4.Zn/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;/h1-28H;/q-2;+2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;
|inchi=1S/C44H28N4.Zn/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;/h1-28H;/q-2;+2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;
|inchikey=XPVVGUHKLPZAEN-DAJBKUBHSA-N
|inchikey=XPVVGUHKLPZAEN-DAJBKUBHSA-N

Revision as of 13:27, 11 January 2024

‎

Properties
CID n/a
CAS n/a
IUPAC-Name n/a
Abbreviation ZnTPP
Trivialname n/a
Exact mass 676.160539096
Molecular formula C44H28N4Zn
LogP n/a
Has vendors n/a
Molecular role n/a
Synonyms n/a

ZnTPP


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‎

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