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Molecule
1,4-Bis[[(8Α,9R)-10,11-Dihydro-6′-Methoxycinchonan-9-Yl]Oxy]-9,10-Anthracenedione
CAS: 176097-24-8 · C54H56N4O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 176097-24-8
- Molecular Formula
- C54H56N4O6
- Molecular Mass
- 857.06 g/mol
Identifiers
CAS Registry Number
176097-24-8
SMILES
CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](Oc1ccc(O[C@H](c2ccnc3ccc(OC)cc23)[C@@H]2C[C@@H]3CCN2C[C@@H]3CC)c2c1C(=O)c1ccccc1C2=O)c1ccnc2ccc(OC)cc12
InChI Key
ARCFYUDCVYJQRN-KESJXZTCSA-N
InChI
InChI=1S/C54H56N4O6/c1-5-31-29-57-23-19-33(31)25-45(57)53(39-17-21-55-43-13-11-35(61-3)27-41(39)43)63-47-15-16-48(50-49(47)51(59)37-9-7-8-10-38(37)52(50)60)64-54(46-26-34-20-24-58(46)30-32(34)6-2)40-18-22-56-44-14-12-36(62-4)28-42(40)44/h7-18,21-22,27-28,31-34,45-46,53-54H,5-6,19-20,23-26,29-30H2,1-4H3/t31-,32-,33-,34-,45-,46-,53+,54+/m0/s1
Names and Synonyms
- 1,4-Bis[[(8Α,9R)-10,11-Dihydro-6′-Methoxycinchonan-9-Yl]Oxy]-9,10-Anthracenedione Synonym
- 9,10-Anthracenedione, 1,4-bis[[(8α,9R)-10,11-dihydro-6′-methoxycinchonan-9-yl]oxy]- Synonym
- 1,4-Bis[[(8α,9R)-10,11-dihydro-6′-methoxycinchonan-9-yl]oxy]-9,10-anthracenedione Synonym
- (DHQ)2AQN Synonym
- 1,4-Bis(dihydroquinine)anthraquinone Synonym
- 1,4-Bis(9-O-dihydroquininyl)anthraquinone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 857.06 g/mol | CAS Common Chemistry |
| 857.064 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=O)C=3C(OC(C=4C=CN=C5C=CC(OC)=CC54)C6N7CCC(C6)C(C7)CC)=CC=C(OC(C=8C=CN=C9C=CC(OC)=CC98)C%10N%11CCC(C%10)C(C%11)CC)C13 | CAS Common Chemistry |
| InChI | InChI=1S/C54H56N4O6/c1-5-31-29-57-23-19-33(31)25-45(57)53(39-17-21-55-43-13-11-35(61-3)27-41(39)43)63-47-15-16-48(50-49(47)51(59)37-9-7-8-10-38(37)52(50)60)64-54(46-26-34-20-24-58(46)30-32(34)6-2)40-18-22-56-44-14-12-36(62-4)28-42(40)44/h7-18,21-22,27-28,31-34,45-46,53-54H,5-6,19-20,23-26,29-30H2,1-4H3/t31-,32-,33-,34-,45-,46-,53+,54+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ARCFYUDCVYJQRN-KESJXZTCSA-N | CAS Common Chemistry |
| Name | 1,4-Bis[[(8α,9R)-10,11-dihydro-6′-methoxycinchonan-9-yl]oxy]-9,10-anthracenedione | CAS Common Chemistry |
| Heavy Atom Count | 64 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 103.32000000000002 Ų | RDKit |
| 103.32 Ų | RDKit | |
| 101.8 Ų | chempirical lib | |
| LogP | 10.056599999999998 | RDKit |
| 10.0566 | RDKit | |
| 9.23 | chempirical lib | |
| Molar Refractivity | 246.80899999999926 cm³/mol | RDKit |
| Ring Count | 13 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4074 | RDKit |
| 0.41 | chempirical lib | |
| Exact Mass | 856.4199855120002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 857.06 g/mol. Edit any field — others recompute live.
