6,6'-{Octane-1,8-diylbis[azanediyl(5-methylpyrimidin-2-yl-4-ylidene)]}di(cyclohexa-2,4-dien-1-one)
Basic information
- CAS
92736-16-8- Standard SMILES
Cc1cnc(NCCCCCCCCNc2ncc(C)c(-c3ccccc3O)n2)nc1-c1ccccc1O- InChIKey
VPXNZHDGFYELKL-UHFFFAOYSA-N- Molecular formula
- C30H36N6O2
- Average molar mass
- 512.6 g/mol
- Monoisotopic mass
- 512.28997441
Names & identifiers
- Preferred name
- 6,6'-{Octane-1,8-diylbis[azanediyl(5-methylpyrimidin-2-yl-4-ylidene)]}di(cyclohexa-2,4-dien-1-one)
- IUPAC
- 2-[2-[8-[[4-(2-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]octylamino]-5-methylpyrimidin-4-yl]phenol
- English name
- 6-[5-methyl-2-[8-[[(4E)-5-methyl-4-(6-oxo-1-cyclohexa-2,4-dienylidene) -3H-pyrimidin-2-yl]amino]octylamino]-3H-pyrimidin-4-ylidene]cyclohexa- 2,4-dien-1-one
- Molecular formula
- C30H36N6O2
- Molecular weight
- 512.65
Names & synonyms
92736-16-8NSC316070DTXSID10425548NSC-3160706,6'-{Octane-1,8-diylbis[azanediyl(5-methylpyrimidin-2-yl-4-ylidene)]}di(cyclohexa-2,4-dien-1-one)6-[5-methyl-2-[8-[[(4E)-5-methyl-4-(6-oxo-1-cyclohexa-2,4-dienylidene) -3H-pyrimidin-2-yl]amino]octylamino]-3H-pyrimidin-4-ylidene]cyclohexa- 2,4-dien-1-one
Database identifiers
- CAS
92736-16-8- PubChem CID
- 330110
- DTXSID
DTXSID10425548
Properties
Computed structural properties
- XLogP
- 6.7
- Topological polar surface area
- 116 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 13
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 602
Physicochemical properties
- Melting point
- 148 °C · 148 °C(Solvent: Ethanol)
- Boiling point
- 722.408 · 722.408±70.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.217 · 1.217±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 8.048 · 8.048±0.35(predicted)
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