Molecule:100754: Difference between revisions

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molecule
(auto-generated)
(auto-generated)
Line 8: Line 8:
|moleculeKey=XPVVGUHKLPZAEN-DAJBKUBHSA-N
|moleculeKey=XPVVGUHKLPZAEN-DAJBKUBHSA-N
|molOrRxn=
|molOrRxn=
   -INDIGO-05172313292D
   -INDIGO-05172313322D


   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 14:
M  V30 COUNTS 49 60 0 0 0
M  V30 COUNTS 49 60 0 0 0
M  V30 BEGIN ATOM
M  V30 BEGIN ATOM
M  V30 1 C 5.61254 -2.65652 0.0 0
M  V30 1 C 4.26444 -2.19264 0.0 0
M  V30 2 N 6.23398 -4.16313 0.0 0 CHG=-1
M  V30 2 N 4.95066 -3.60797 0.0 0 CHG=-1
M  V30 3 C 6.44809 -3.19585 0.0 0
M  V30 3 C 5.13521 -2.6936 0.0 0
M  V30 4 C 5.21628 -4.18915 0.0 0
M  V30 4 C 3.97264 -3.70955 0.0 0
M  V30 5 C 4.84504 -3.2858 0.0 0
M  V30 5 C 3.534 -2.85356 0.0 0
M  V30 6 C 7.38981 -2.75305 0.0 0
M  V30 6 C 8.00662 -2.02009 0.0 0
M  V30 7 C 8.26724 -3.24384 0.0 0
M  V30 7 C 8.51658 -3.52705 0.0 0
M  V30 8 C 9.86373 -3.47337 0.0 0
M  V30 8 C 8.82814 -2.59525 0.0 0
M  V30 9 C 9.17288 -2.77554 0.0 0
M  V30 9 N 7.4976 -3.55292 0.0 0
M  V30 10 C 9.37127 -4.35416 0.0 0
M  V30 10 C 7.19098 -2.61274 0.0 0
M  V30 11 N 8.39033 -4.21187 0.0 0
M  V30 11 N 5.15903 -5.24596 0.0 0
M  V30 12 C 4.67846 -4.98275 0.0 0
M  V30 12 C 4.67909 -6.74346 0.0 0
M  V30 13 C 5.09553 -5.85045 0.0 0
M  V30 13 C 5.47557 -6.15555 0.0 0
M  V30 14 C 6.19158 -6.99506 0.0 0
M  V30 14 C 3.86667 -6.18575 0.0 0
M  V30 15 N 6.09375 -6.01034 0.0 0
M  V30 15 C 4.14196 -5.291 0.0 0
M  V30 16 C 5.28627 -7.42502 0.0 0
M  V30 16 N 7.74715 -5.30724 0.0 0 CHG=-1
M  V30 17 C 4.60036 -6.68583 0.0 0
M  V30 17 C 9.09989 -6.11388 0.0 0
M  V30 18 C 7.09741 -7.53612 0.0 0
M  V30 18 C 8.67727 -5.20374 0.0 0
M  V30 19 C 8.04901 -7.09996 0.0 0
M  V30 19 C 8.35684 -6.73786 0.0 0
M  V30 20 C 9.27506 -6.07169 0.0 0
M  V30 20 C 7.47905 -6.1624 0.0 0
M  V30 21 N 8.26216 -6.12245 0.0 0 CHG=-1
M  V30 21 C 3.54011 -4.53811 0.0 0
M  V30 22 C 9.67079 -6.976 0.0 0
M  V30 22 C 6.51552 -6.63012 0.0 0
M  V30 23 C 8.91432 -7.63479 0.0 0
M  V30 23 C 9.15199 -4.36492 0.0 0
M  V30 24 C 9.80967 -5.22464 0.0 0
M  V30 24 C 6.13275 -2.19316 0.0 0
M  V30 25 C 7.09741 -8.53612 0.0 0
M  V30 25 C 6.51552 -7.63012 0.0 0
M  V30 26 C 7.96399 -10.0338 0.0 0
M  V30 26 C 7.38209 -9.12778 0.0 0
M  V30 27 C 7.96425 -9.03614 0.0 0
M  V30 27 C 7.38235 -8.13015 0.0 0
M  V30 28 C 7.09748 -10.5348 0.0 0
M  V30 28 C 6.51559 -9.62883 0.0 0
M  V30 29 C 6.22744 -9.03917 0.0 0
M  V30 29 C 5.64555 -8.13318 0.0 0
M  V30 30 C 6.2339 -10.0392 0.0 0
M  V30 30 C 5.65201 -9.13323 0.0 0
M  V30 31 C 10.8097 -5.22464 0.0 0
M  V30 31 C 2.54011 -4.53811 0.0 0
M  V30 32 C 12.3073 -4.35806 0.0 0
M  V30 32 C 1.04245 -5.40469 0.0 0
M  V30 33 C 11.3097 -4.3578 0.0 0
M  V30 33 C 2.04009 -5.40495 0.0 0
M  V30 34 C 12.8084 -5.22457 0.0 0
M  V30 34 C 0.541399 -4.53818 0.0 0
M  V30 35 C 11.3127 -6.09461 0.0 0
M  V30 35 C 2.03706 -3.66814 0.0 0
M  V30 36 C 12.3128 -6.08815 0.0 0
M  V30 36 C 1.037 -3.67461 0.0 0
M  V30 37 C 7.38981 -1.75305 0.0 0
M  V30 37 C 10.152 -4.36492 0.0 0
M  V30 38 C 6.52324 -0.255388 0.0 0
M  V30 38 C 11.6496 -3.49834 0.0 0
M  V30 39 C 6.52298 -1.25302 0.0 0
M  V30 39 C 10.652 -3.49808 0.0 0
M  V30 40 C 7.38974 0.245664 0.0 0
M  V30 40 C 12.1507 -4.36485 0.0 0
M  V30 41 C 8.25978 -1.24999 0.0 0
M  V30 41 C 10.655 -5.23489 0.0 0
M  V30 42 C 8.25332 -0.24994 0.0 0
M  V30 42 C 11.6551 -5.22843 0.0 0
M  V30 43 C 3.67846 -4.98275 0.0 0
M  V30 43 C 6.13275 -1.19316 0.0 0
M  V30 44 C 2.1808 -5.84933 0.0 0
M  V30 44 C 5.26618 0.304505 0.0 0
M  V30 45 C 3.17843 -5.84959 0.0 0
M  V30 45 C 5.26592 -0.693131 0.0 0
M  V30 46 C 1.67975 -4.98282 0.0 0
M  V30 46 C 6.13268 0.805557 0.0 0
M  V30 47 C 3.1754 -4.11278 0.0 0
M  V30 47 C 7.00272 -0.690101 0.0 0
M  V30 48 C 2.17535 -4.11924 0.0 0
M  V30 48 C 6.99626 0.309953 0.0 0
M  V30 49 Zn 7.3 -5.15 0.0 0 CHG=2
M  V30 49 Zn 6.4 -4.475 0.0 0 CHG=2
M  V30 END ATOM
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 BEGIN BOND
Line 70: Line 70:
M  V30 4 1 4 2
M  V30 4 1 4 2
M  V30 5 2 5 4
M  V30 5 2 5 4
M  V30 6 1 3 6
M  V30 6 1 6 10
M  V30 7 2 6 7
M  V30 7 1 7 8
M  V30 8 1 7 11
M  V30 8 2 8 6
M  V30 9 2 8 9
M  V30 9 2 9 7
M  V30 10 1 9 7
M  V30 10 1 10 9
M  V30 11 1 10 8
M  V30 11 1 11 15
M  V30 12 2 11 10
M  V30 12 1 12 13
M  V30 13 1 4 12
M  V30 13 2 13 11
M  V30 14 2 12 13
M  V30 14 2 14 12
M  V30 15 1 13 17
M  V30 15 1 15 14
M  V30 16 2 14 15
M  V30 16 1 16 20
M  V30 17 1 15 13
M  V30 17 1 17 18
M  V30 18 1 16 14
M  V30 18 1 18 16
M  V30 19 2 17 16
M  V30 19 2 19 17
M  V30 20 1 14 18
M  V30 20 1 20 19
M  V30 21 2 18 19
M  V30 21 1 4 21
M  V30 22 1 19 23
M  V30 22 2 21 15
M  V30 23 1 20 21
M  V30 23 1 13 22
M  V30 24 1 21 19
M  V30 24 2 22 20
M  V30 25 1 22 20
M  V30 25 2 18 23
M  V30 26 2 23 22
M  V30 26 1 23 7
M  V30 27 1 10 24
M  V30 27 2 10 24
M  V30 28 2 24 20
M  V30 28 1 24 3
M  V30 29 1 18 25
M  V30 29 1 22 25
M  V30 30 2 27 25
M  V30 30 2 27 25
M  V30 31 2 28 26
M  V30 31 2 28 26
Line 100: Line 100:
M  V30 34 2 29 30
M  V30 34 2 29 30
M  V30 35 1 30 28
M  V30 35 1 30 28
M  V30 36 1 24 31
M  V30 36 1 21 31
M  V30 37 2 33 31
M  V30 37 2 33 31
M  V30 38 2 34 32
M  V30 38 2 34 32
Line 107: Line 107:
M  V30 41 2 35 36
M  V30 41 2 35 36
M  V30 42 1 36 34
M  V30 42 1 36 34
M  V30 43 1 6 37
M  V30 43 1 23 37
M  V30 44 2 39 37
M  V30 44 2 39 37
M  V30 45 2 40 38
M  V30 45 2 40 38
Line 114: Line 114:
M  V30 48 2 41 42
M  V30 48 2 41 42
M  V30 49 1 42 40
M  V30 49 1 42 40
M  V30 50 1 12 43
M  V30 50 1 24 43
M  V30 51 2 45 43
M  V30 51 2 45 43
M  V30 52 2 46 44
M  V30 52 2 46 44
Line 121: Line 121:
M  V30 55 2 47 48
M  V30 55 2 47 48
M  V30 56 1 48 46
M  V30 56 1 48 46
M  V30 57 10 11 49
M  V30 57 10 2 49
M  V30 58 10 2 49
M  V30 58 10 11 49
M  V30 59 10 15 49
M  V30 59 10 16 49
M  V30 60 10 21 49
M  V30 60 10 9 49
M  V30 END BOND
M  V30 END BOND
M  V30 END CTAB
M  V30 END CTAB
M  END
M  END
|smiles=C1=C2C(C3C=CC=CC=3)=C3C=CC4C(C5C=CC=CC=5)=C5C=CC6[N-]5[Zn+2]5(N7C(C=CC=7C=6C6C=CC=CC=6)=C(C6C=CC=CC=6)C(=C1)[N-]25)N3=4
|smiles=C1=C2C(C3C=CC=CC=3)=C3N4[Zn+2]56[N-]7C(=C(C8C=CC=CC=8)C=4C=C3)C=CC7=C(C3C=CC=CC=3)C3=N5C(=C(C4C=CC=CC=4)C(=C1)[N-]26)C=C3
|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 12:43, 17 May 2023

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Properties
CID n/a
CAS n/a
IUPAC-Name n/a
Abbreviation n/a
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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