Basic information
- CAS
162468-15-7- Standard SMILES
CCCCOc1cccc2c1-c1nc3nc(nc4[nH]c([nH]c5nc(nc-2n1)-c1c(OCCCC)cccc1-5)c1c(OCCCC)cccc41)-c1c(OCCCC)cccc1-3- InChIKey
KHIDKEBCBXJEPJ-UHFFFAOYSA-N- Molecular formula
- C48H50N8O4
- Average molar mass
- 803 g/mol
- Monoisotopic mass
- 802.39550211
Names & identifiers
- Preferred name
- 1,8,15,22-Tetrabutoxy-29H,31H-phthalocyanine
- IUPAC
- 8,17,26,35-tetrabutoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,30(37),31(36),32,34-nonadecaene
Names & synonyms
DTXSID2013870351,8,15,22-Tetrabutoxy-29H,31H-phthalocyanine162468-15-7
Database identifiers
- CAS
162468-15-7- PubChem CID
- 136777554
- DTXSID
DTXSID201387035
Properties
Computed structural properties
- XLogP
- 11.2
- Topological polar surface area
- 146 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 16
- Heavy atoms
- 60
- Formal charge
- 0
- Complexity
- 1,320
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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