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(8Α,9R)-(8′′Α,9′′R)-9,9′′-[(2,5-Diphenyl-4,6-Pyrimidinediyl)Bis(Oxy)]Bis[10,11-Dihydro-6′-Methoxycinchonan]
CAS: 149820-65-5 | C56H60N6O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
149820-65-5
Molecular Formula:
C56H60N6O4
Molecular Mass:
881.13 g/mol
Names and Synonyms:
(8Α,9R)-(8′′Α,9′′R)-9,9′′-[(2,5-Diphenyl-4,6-Pyrimidinediyl)Bis(Oxy)]Bis[10,11-Dihydro-6′-Methoxycinchonan]
Cinchonan, 9,9′′-[(2,5-diphenyl-4,6-pyrimidinediyl)bis(oxy)]bis[10,11-dihydro-6′-methoxy-, (8α,9R)-(8′′α,9′′R)-
(8α,9R)-(8′′α,9′′R)-9,9′′-[(2,5-Diphenyl-4,6-pyrimidinediyl)bis(oxy)]bis[10,11-dihydro-6′-methoxycinchonan]
(DHQ)2PYR
2,5-Diphenyl-4,6-bis(9-O-dihydroquininyl)pyrimidine
2,5-Diphenyl-4,6-bis(9-O-dihydroquinyl)pyrimidine
2,5-Diphenyl-4,6-bis(dihydroquinine)pyrimidine
Identifiers:
SMILES:
CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](Oc1nc(-c2ccccc2)nc(O[C@H](c2ccnc3ccc(OC)cc23)[C@@H]2C[C@@H]3CCN2C[C@@H]3CC)c1-c1ccccc1)c1ccnc2ccc(OC)cc12
InChI:
InChI=1S/C56H60N6O4/c1-5-35-33-61-27-23-39(35)29-49(61)52(43-21-25-57-47-19-17-41(63-3)31-45(43)47)65-55-51(37-13-9-7-10-14-37)56(60-54(59-55)38-15-11-8-12-16-38)66-53(50-30-40-24-28-62(50)34-36(40)6-2)44-22-26-58-48-20-18-42(64-4)32-46(44)48/h7-22,25-26,31-32,35-36,39-40,49-50,52-53H,5-6,23-24,27-30,33-34H2,1-4H3/t35-,36-,39-,40-,49-,50-,52+,53+/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 881.13 g/mol | CAS Common Chemistry |
| 881.1339999999997 g/mol | RDKit | |
| 880.4676043999999 g/mol | RDKit | |
| Canonical SMILES | N=1C=CC(=C2C=C(OC)C=CC12)C(OC=3N=C(N=C(OC(C=4C=CN=C5C=CC(OC)=CC54)C6N7CCC(C6)C(C7)CC)C3C=8C=CC=CC8)C=9C=CC=CC9)C%10N%11CCC(C%10)C(C%11)CC | CAS Common Chemistry |
| InChI | InChI=1S/C56H60N6O4/c1-5-35-33-61-27-23-39(35)29-49(61)52(43-21-25-57-47-19-17-41(63-3)31-45(43)47)65-55-51(37-13-9-7-10-14-37)56(60-54(59-55)38-15-11-8-12-16-38)66-53(50-30-40-24-28-62(50)34-36(40)6-2)44-22-26-58-48-20-18-42(64-4)32-46(44)48/h7-22,25-26,31-32,35-36,39-40,49-50,52-53H,5-6,23-24,27-30,33-34H2,1-4H3/t35-,36-,39-,40-,49-,50-,52+,53+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SWKRDCRSJPRVNF-CVCJRGCISA-N | CAS Common Chemistry |
| Name | (8α,9R)-(8′′α,9′′R)-9,9′′-[(2,5-Diphenyl-4,6-pyrimidinediyl)bis(oxy)]bis[10,11-dihydro-6′-methoxycinchonan] | CAS Common Chemistry |
| Heavy Atom Count | 66 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 7 | RDKit |
| Topological Polar Surface Area | 94.96000000000001 Ų | RDKit |
| LogP | 11.40519999999999 | RDKit |
| Molar Refractivity | 259.96399999999926 | RDKit |
