5,11-Dichloro-3,9-diethyl-6,12-dithia-1,2,3a,4,7,8,9a,10-octaaza-dicyclopenta(b,i)anthracene

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Basic information

CAS: 77712-41-5
Standard SMILES: CCc1nnc2sc3c(Cl)c4nn5c(CC)nnc5sc4c(Cl)c3nn12
InChIKey: QDFHTFOOBMCTRT-UHFFFAOYSA-N
Molecular formula: C14H10Cl2N8S2
Average molar mass: 425.3 g/mol
Monoisotopic mass: 423.9846901

Names & identifiers

Preferred name: 5,11-Dichloro-3,9-diethyl-6,12-dithia-1,2,3a,4,7,8,9a,10-octaaza-dicyclopenta(b,i)anthracene
IUPAC: 2,12-dichloro-6,16-diethyl-10,20-dithia-4,5,7,8,14,15,17,18-octazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,6,8,11,13,16,18-octaene

Names & synonyms

77712-41-57UD9EX25EJNSC320253NSC-3202535,11-Dichloro-3,9-diethyl-6,12-dithia-1,2,3a,4,7,8,9a,10-octaaza-dicyclopenta(b,i)anthraceneUNII-7UD9EX25EJNSC 3202535,11-Dichloro-3,9-diethyl-6,12-dithia-1,2,3a,4,7,8,9a,10-octaaza-dicyclopenta[b,i]anthracenedichloro(diethyl)[?]DTXSID202283451,2,4-TRIAZOLO(3,4-B)(1,2,4)TRIAZOLO(3',4':2,3)(1,3,4)THIADIAZINO(6,5-G)(1,3,4)BENZOTHIADIAZINE, 6,13-DICHLORO-3,10-DIETHYL-6,13-DICHLORO-3,10-DIETHYL-1,2,4-TRIAZOLO(3,4-B)(1,2,4)TRIAZOLO(3',4':2,3)(1,3,4)THIADIAZINO(6,5-G)(1,3,4)BENZOTHIADIAZINE

Show more names

6,13-Dichloro-3,10-diethylbis[1,2,4]triazolo[3,4-b:3,4-b']benzo[1,2-e:4,5-e']bis[1,3,4]thiadiazine

Database identifiers

CAS: 77712-41-5
PubChem CID: 330847
DTXSID: DTXSID20228345
UNII: 7UD9EX25EJ

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 137 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 8
Rotatable bonds: 2
Heavy atoms: 26
Formal charge: 0
Complexity: 717

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Compound notes

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