6,6'-{Octane-1,8-diylbis[azanediyl(6-phenylpyrimidin-2-yl-4-ylidene)]}di(cyclohexa-2,4-dien-1-one)
Completing data — refresh the page later to see the latest
Basic information
- CAS
92736-20-4- Standard SMILES
Oc1ccccc1-c1cc(-c2ccccc2)nc(NCCCCCCCCNc2nc(-c3ccccc3)cc(-c3ccccc3O)n2)n1- InChIKey
JRCMEOAVHMKUDG-UHFFFAOYSA-N- Molecular formula
- C40H40N6O2
- Average molar mass
- 636.8 g/mol
- Monoisotopic mass
- 636.32127454
Names & identifiers
- Preferred name
- 6,6'-{Octane-1,8-diylbis[azanediyl(6-phenylpyrimidin-2-yl-4-ylidene)]}di(cyclohexa-2,4-dien-1-one)
- IUPAC
- 2-[2-[8-[[4-(2-hydroxyphenyl)-6-phenylpyrimidin-2-yl]amino]octylamino]-6-phenylpyrimidin-4-yl]phenol
- English name
- (6E)-6-[2-[8-[[4-(6-oxo-1-cyclohexa-2,4-dienylidene)-6-phenyl-3H-pyrim idin-2-yl]amino]octylamino]-6-phenyl-3H-pyrimidin-4-ylidene]cyclohexa- 2,4-dien-1-one
- Molecular formula
- C40H40N6O2
- Molecular weight
- 636.79
Names & synonyms
92736-20-4NSC316071DTXSID70425842NSC-3160716,6'-{Octane-1,8-diylbis[azanediyl(6-phenylpyrimidin-2-yl-4-ylidene)]}di(cyclohexa-2,4-dien-1-one)(6E)-6-[2-[8-[[4-(6-oxo-1-cyclohexa-2,4-dienylidene)-6-phenyl-3H-pyrim idin-2-yl]amino]octylamino]-6-phenyl-3H-pyrimidin-4-ylidene]cyclohexa- 2,4-dien-1-one
Database identifiers
- CAS
92736-20-4- PubChem CID
- 330111
- DTXSID
DTXSID70425842
Properties
Computed structural propertiesFilling in
- XLogP
- 9.3
- Topological polar surface area
- 116 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 15
- Heavy atoms
- 48
- Formal charge
- 0
- Complexity
- 814
Physicochemical properties
- Melting point
- 186 · 186-187 °C(Solvent: Ethanol)
- Boiling point
- 861.271 · 861.271±75.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.227 · 1.227±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 7.947 · 7.947±0.35(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…