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Benzene,1-methoxy-4-(2-nitroethenyl)-2-(phenylmethoxy)- (55507-05-6)

Identification
Name:Benzene,1-methoxy-4-(2-nitroethenyl)-2-(phenylmethoxy)-
Synonyms:Styrene,3-(benzyloxy)-4-methoxy-b-nitro- (7CI);1-Methoxy-4-(2-nitroethenyl)-2-(phenylmethoxy)benzene;3-Benzyloxy-4-methoxy-b-nitrostyrene;NSC 31391;
CAS:55507-05-6
Molecular Formula: C46H52N5O8P
Molecular Weight: 285.29
InChI: InChI=1/C16H15NO4/c1-20-15-8-7-13(9-10-17(18)19)11-16(15)21-12-14-5-3-2-4-6-14/h2-11H,12H2,1H3/b10-9-
Molecular Structure: (C46H52N5O8P) Styrene,3-(benzyloxy)-4-methoxy-b-nitro- (7CI);1-Methoxy-4-(2-nitroethenyl)-2-(phenylmethoxy)benzene...
Properties
Flash Point: 191.8°C
Boiling Point: 450.5°C at 760 mmHg
Density:1.212g/cm3
Refractive index:1.607
Specification:

The CAS register number of 5'-O-(4,4'-Dimethoxytrityl)-N4-benzoyl-2'-deoxycytidine-3'-(2-cyanoethyl-N,N-diisopropyl)phosphoramidite is 102212-98-6. It also can be called as N-Benzoyl-5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-deoxy-cytidine 3'-[2-cyanoethyl bis(1-methylethyl)phosphoramidite] and the systematic name about this chemical is 5'-O-[bis(4-methoxyphenyl)(phenyl)methyl]-3'-O-{[bis(1-methylethyl)amino](2-cyanoethoxy)phosphanyl}-2'-deoxy-N-(phenylcarbonyl)cytidine. The molecular formula about this chemical is C46H52N5O8P and the molecular weight is 833.91.

Physical properties about 5'-O-(4,4'-Dimethoxytrityl)-N4-benzoyl-2'-deoxycytidine-3'-(2-cyanoethyl-N,N-diisopropyl)phosphoramidite are: (1)ACD/LogP: 8.19; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 9; (4)ACD/LogD (pH 7.4): 9; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 3009800; (8)ACD/KOC (pH 7.4): 2587756; (9)#H bond acceptors: 13; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 18; (12)Polar Surface Area: 157.77Å2.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1ccccc1)N/C/2=N/C(=O)N(\C=C\2)[C@@H]3O[C@@H]([C@@H](OP(OCCC#N)N(C(C)C)C(C)C)C3)COC(c4ccccc4)(c5ccc(OC)cc5)c6ccc(OC)cc6
(2)InChI: InChI=1/C46H52N5O8P/c1-32(2)51(33(3)4)60(57-29-13-27-47)59-40-30-43(50-28-26-42(49-45(50)53)48-44(52)34-14-9-7-10-15-34)58-41(40)31-56-46(35-16-11-8-12-17-35,36-18-22-38(54-5)23-19-36)37-20-24-39(55-6)25-21-37/h7-12,14-26,28,32-33,40-41,43H,13,29-31H2,1-6H3,(H,48,49,52,53)/t40-,41+,43+,60?/m0/s1
(3)InChIKey: PGTNFMKLGRFZDX-SALLYJDFBV
(4)Std. InChI: InChI=1S/C46H52N5O8P/c1-32(2)51(33(3)4)60(57-29-13-27-47)59-40-30-43(50-28-26-42(49-45(50)53)48-44(52)34-14-9-7-10-15-34)58-41(40)31-56-46(35-16-11-8-12-17-35,36-18-22-38(54-5)23-19-36)37-20-24-39(55-6)25-21-37/h7-12,14-26,28,32-33,40-41,43H,13,29-31H2,1-6H3,(H,48,49,52,53)/t40-,41+,43+,60?/m0/s1
(5)Std. InChIKey: PGTNFMKLGRFZDX-SALLYJDFSA-N

Flash Point: 191.8°C
Safety Data
 

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