Molecule:100754: Difference between revisions

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molecule
(auto-generated)
Tag: Reverted
(auto-generated)
Tag: Manual revert
Line 5: Line 5:
|moleculeKey=XPVVGUHKLPZAEN-DAJBKUBHSA-N
|moleculeKey=XPVVGUHKLPZAEN-DAJBKUBHSA-N
|molOrRxn=
|molOrRxn=
   -INDIGO-12012315202D
   -INDIGO-11302313082D


   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 60 0 0 0
M  V30 COUNTS 49 56 0 0 0
M  V30 BEGIN ATOM
M  V30 BEGIN ATOM
M  V30 1 C 4.01837 -2.45168 0.0 0
M  V30 1 C 4.26444 -2.19264 0.0 0
M  V30 2 N 4.72924 -3.91802 0.0 0 CHG=-1
M  V30 2 N 4.95066 -3.60797 0.0 0 CHG=-1
M  V30 3 C 4.89981 -2.96507 0.0 0
M  V30 3 C 5.13521 -2.6936 0.0 0
M  V30 4 C 3.72135 -4.00985 0.0 0
M  V30 4 C 3.97264 -3.70955 0.0 0
M  V30 5 C 3.28015 -3.12357 0.0 0
M  V30 5 C 3.534 -2.85356 0.0 0
M  V30 6 C 7.64737 -2.37968 0.0 0
M  V30 6 C 8.00662 -2.02009 0.0 0
M  V30 7 C 8.05502 -3.918 0.0 0
M  V30 7 C 8.51658 -3.52705 0.0 0
M  V30 8 C 8.42068 -3.00525 0.0 0
M  V30 8 C 8.82814 -2.59525 0.0 0
M  V30 9 N 7.01813 -3.90205 0.0 0
M  V30 9 N 7.4976 -3.55292 0.0 0
M  V30 10 C 6.78945 -2.93541 0.0 0
M  V30 10 C 7.19098 -2.61274 0.0 0
M  V30 11 N 4.86051 -5.65839 0.0 0
M  V30 11 N 5.15903 -5.24596 0.0 0
M  V30 12 C 4.24014 -7.1746 0.0 0
M  V30 12 C 4.67909 -6.74346 0.0 0
M  V30 13 C 5.08788 -6.63062 0.0 0
M  V30 13 C 5.47557 -6.15555 0.0 0
M  V30 14 C 3.45267 -6.53442 0.0 0
M  V30 14 C 3.86667 -6.18575 0.0 0
M  V30 15 C 3.81818 -5.63675 0.0 0
M  V30 15 C 4.14196 -5.291 0.0 0
M  V30 16 N 7.13176 -5.65995 0.0 0 CHG=-1
M  V30 16 N 7.74715 -5.30724 0.0 0 CHG=-1
M  V30 17 C 8.5825 -6.44299 0.0 0
M  V30 17 C 9.09989 -6.11388 0.0 0
M  V30 18 C 8.14162 -5.56725 0.0 0
M  V30 18 C 8.67727 -5.20374 0.0 0
M  V30 19 C 7.85553 -7.12498 0.0 0
M  V30 19 C 8.35684 -6.73786 0.0 0
M  V30 20 C 6.96273 -6.61388 0.0 0
M  V30 20 C 7.47905 -6.1624 0.0 0
M  V30 21 C 3.26856 -4.82802 0.0 0
M  V30 21 C 3.54011 -4.53811 0.0 0
M  V30 22 C 6.04849 -7.07911 0.0 0
M  V30 22 C 6.51552 -6.63012 0.0 0
M  V30 23 C 8.60463 -4.7241 0.0 0
M  V30 23 C 9.15199 -4.36492 0.0 0
M  V30 24 C 5.83266 -2.48776 0.0 0
M  V30 24 C 6.13275 -2.19316 0.0 0
M  V30 25 C 6.09085 -8.04034 0.0 0
M  V30 25 C 6.51552 -7.63012 0.0 0
M  V30 26 C 7.05887 -9.44986 0.0 0
M  V30 26 C 7.38209 -9.12778 0.0 0
M  V30 27 C 6.98262 -8.46356 0.0 0
M  V30 27 C 7.38235 -8.13015 0.0 0
M  V30 28 C 6.23062 -10.0146 0.0 0
M  V30 28 C 6.51559 -9.62883 0.0 0
M  V30 29 C 5.25979 -8.58495 0.0 0
M  V30 29 C 5.64555 -8.13318 0.0 0
M  V30 30 C 5.32337 -9.5732 0.0 0
M  V30 30 C 5.65201 -9.13323 0.0 0
M  V30 31 C 2.29481 -4.85686 0.0 0
M  V30 31 C 2.54011 -4.53811 0.0 0
M  V30 32 C 0.825596 -5.74296 0.0 0
M  V30 32 C 1.04245 -5.40469 0.0 0
M  V30 33 C 1.81428 -5.72607 0.0 0
M  V30 33 C 2.04009 -5.40495 0.0 0
M  V30 34 C 0.314399 -4.88857 0.0 0
M  V30 34 C 0.541399 -4.53818 0.0 0
M  V30 35 C 1.78711 -4.01128 0.0 0
M  V30 35 C 2.03706 -3.66814 0.0 0
M  V30 36 C 0.797867 -4.02607 0.0 0
M  V30 36 C 1.037 -3.67461 0.0 0
M  V30 37 C 9.63439 -4.66748 0.0 0
M  V30 37 C 10.152 -4.36492 0.0 0
M  V30 38 C 11.1085 -3.72039 0.0 0
M  V30 38 C 11.6496 -3.49834 0.0 0
M  V30 39 C 10.0984 -3.77305 0.0 0
M  V30 39 C 10.652 -3.49808 0.0 0
M  V30 40 C 11.6539 -4.54584 0.0 0
M  V30 40 C 12.1507 -4.36485 0.0 0
M  V30 41 C 10.2035 -5.50769 0.0 0
M  V30 41 C 10.655 -5.23489 0.0 0
M  V30 42 C 11.2115 -5.43871 0.0 0
M  V30 42 C 11.6551 -5.22843 0.0 0
M  V30 43 C 5.83343 -1.46882 0.0 0
M  V30 43 C 6.13275 -1.19316 0.0 0
M  V30 44 C 4.99729 0.0484064 0.0 0
M  V30 44 C 5.26618 0.304505 0.0 0
M  V30 45 C 4.97548 -0.950376 0.0 0
M  V30 45 C 5.26592 -0.693131 0.0 0
M  V30 46 C 5.87452 0.527467 0.0 0
M  V30 46 C 6.13268 0.805557 0.0 0
M  V30 47 C 6.70429 -0.986124 0.0 0
M  V30 47 C 7.00272 -0.690101 0.0 0
M  V30 48 C 6.7236 0.013055 0.0 0
M  V30 48 C 6.99626 0.309953 0.0 0
M  V30 49 Zn 5.925 -4.75 0.0 0 CHG=2
M  V30 49 Zn 6.4 -4.425 0.0 0 CHG=2
M  V30 END ATOM
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 BEGIN BOND
Line 118: Line 118:
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 2 49
M  V30 58 10 49 16
M  V30 59 10 49 9
M  V30 60 10 49 11
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=C1=C2C(C3C=CC=CC=3)=C3N4[Zn+2]56N7=C(C(C8C=CC=CC=8)=C8C=CC(=C(C9C=CC=CC=9)C=4C=C3)[N-]85)C=CC7=C(C3C=CC=CC=3)C(=C1)[N-]26
|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 16:44, 4 January 2024

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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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