Basic information
- CAS
5658-03-7- Standard SMILES
CC1=CC(C)(C)N(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccc(C3(C)CC(C)(C)Nc4ccccc43)cc21- InChIKey
PPTLQOQXJQPORK-UHFFFAOYSA-N- Molecular formula
- C31H33N3O3
- Average molar mass
- 495.6 g/mol
- Monoisotopic mass
- 495.25219192
Names & identifiers
- Preferred name
- (4-Nitrophenyl)-[2,2,4-trimethyl-6-(2,2,4-trimethyl-1,3-dihydroquinolin-4-yl)quinolin-1-yl]methanone
- IUPAC
- (4-nitrophenyl)-[2,2,4-trimethyl-6-(2,2,4-trimethyl-1,3-dihydroquinolin-4-yl)quinolin-1-yl]methanone
- English name
- 2,2,2',2',4,4'-hexamethyl-1'-(4-nitrobenzoyl)-1,1',2,2',3,4-hexahydro-3,6'-biquinoline
- Molecular formula
- C31H33N3O3
- Molecular weight
- 495.61
Names & synonyms
2,2,2',2',4,4'-hexamethyl-1'-(4-nitrobenzoyl)-1,1',2,2',3,4-hexahydro-3,6'-biquinoline5658-03-7BAS 00127106Oprea1_172528Oprea1_511209(4-nitrophenyl)-[2,2,4-trimethyl-6-(2,2,4-trimethyl-1,3-dihydroquinolin-4-yl)quinolin-1-yl]methanoneDTXSID60389085STK528962AKOS005462227AG-690/12763241AG-690/36482047(2,2,2',2',4,4'-hexamethyl-1,2,3,4-tetrahydro-[4,6'-biquinolin]-1'(2'H)-yl)(4-nitrophenyl)methanone
Show more names
Methanone, (4-nitrophenyl)(1,2,3,4-tetrahydro-2,2,2',2',4,4'-hexamethyl[4,6'-biquinolin]-1'(2'H)-yl)-
(2,2,2',2',4,4'-hexamethyl-1,2,3,4-tetrahydro-4,6'-biquinolin-1'(2'H)-yl)(4-nitrophenyl)methanone(2,2,2',2',4,4'-Hexamethyl-1,2,3,4-tetrahydro[4,6'-biquinolin]-1'(2'H)-yl)(4-nitrophenyl)methanone
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 6.6
- Topological polar surface area
- 78.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 928
Physicochemical properties
- Boiling point
- 656.5 · 656.5±55.0 °C(Predicted)
- Density
- 1.153 · 1.153±0.06 g/cm3(Predicted)
- pka
- 4.9 · 4.90±0.60(Predicted)
Chemistry & industry
Suppliers3 total
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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