Formula |
C30H30N6O3S |
IUPAC Name |
5-[4-buta-1,3-diynyl-2-methyl-5-[(2-methylenespiro[2.5]octa-4,7-dien-6-ylidene)methylene]-6-oxo-pyrimidin-3-ium-1-yl]penta-2,4-diynylidynesulfonium; carbon dioxide; molecular nitrogen |
Molecular Mass |
554.663 g·mol−1 |
Heat of Formation |
40.7 ± 16.7 kJ·mol−1 |
Dipole Moment |
5.07 ± 1.08 D |
Volume |
653.53 Å 3 |
Surface Area |
495.15 Å 2 |
HOMO Energy |
-9.00 ± 0.55 eV |
LUMO Energy |
-0.86 ± eV |
Point Group Symmetry |
C1
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Synonyms
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- 2-[[4-butyl-2-methyl-6-oxo-5-[[4-[2-(2h-tetrazol-5-yl)phenyl]phenyl]methyl]-1-pyrimidinyl]methyl]-3-thiophenecarboxylic acid methyl ester
- 2-[[4-butyl-6-keto-2-methyl-5-[4-[2-(2h-tetrazol-5-yl)phenyl]benzyl]pyrimidin-1-yl]methyl]thiophene-3-carboxylic acid methyl ester
- methyl 2-((4-butyl-2-methyl-6-oxo-5-(p-(o-1h-tetrazol-5-ylphenyl)benzyl)-1(6h)-pyrimidinyl)methyl)-3-thiophenecarboxylate
- methyl 2-[[4-butyl-2-methyl-6-oxo-5-[[4-[2-(2h-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]methyl]thiophene-3-carboxylate
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CAS Number(s) |
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InChIKey |
QVFVAKQHELFATN-UHFFFAOYSA-N |
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Links |
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Elements |
H
S
C
O
N
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