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Molecule
(Dhq)2Phal
CAS: 140924-50-1 · C48H54N6O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 140924-50-1
- Molecular Formula
- C48H54N6O4
- Molecular Mass
- 779.00 g/mol
Identifiers
CAS Registry Number
140924-50-1
SMILES
CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](Oc1nnc(O[C@H](c2ccnc3ccc(OC)cc23)[C@@H]2C[C@@H]3CCN2C[C@@H]3CC)c2ccccc12)c1ccnc2ccc(OC)cc12
InChI Key
YUCBLVFHJWOYDN-PDNPBWJSSA-N
InChI
InChI=1S/C48H54N6O4/c1-5-29-27-53-21-17-31(29)23-43(53)45(35-15-19-49-41-13-11-33(55-3)25-39(35)41)57-47-37-9-7-8-10-38(37)48(52-51-47)58-46(44-24-32-18-22-54(44)28-30(32)6-2)36-16-20-50-42-14-12-34(56-4)26-40(36)42/h7-16,19-20,25-26,29-32,43-46H,5-6,17-18,21-24,27-28H2,1-4H3/t29-,30-,31-,32-,43-,44-,45+,46+/m0/s1
Names and Synonyms
- (Dhq)2Phal Common Name
- Cinchonan, 9,9′′-[1,4-phthalazinediylbis(oxy)]bis[10,11-dihydro-6′-methoxy-, (8α,9R)-(8′′α,9′′R)- Synonym
- (8α,9R)-(8′′α,9′′R)-9,9′′-[1,4-Phthalazinediylbis(oxy)]bis[10,11-dihydro-6′-methoxycinchonan] Synonym
- (DHQ)2PHAL Synonym
- 1,4-Bis(dihydroquinine)phthalazine Synonym
- 1,4-Bis(9-O-dihydroquininyl)phthalazine Synonym
- 1,4-Bis(9-O-dihydroquinyl)phthalazine Synonym
- (8α,9R)-(8′′α,9′′R)-9,9′′-[1,4-phthalazinediylbis(oxy)]bis[10,11-dihydro-6′-methoxycinchonan] Synonym
- (8α,9R)-(8′′α,9′′R)-9,9′′-[1,4-Phthalazinediylbis(oxy)]bis[10,11-dihydro-6′-methoxycinchonan] [(DHQ)2PHAL] Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 779.00 g/mol | CAS Common Chemistry |
| 778.998 g/mol | RDKit | |
| Canonical SMILES | N=1N=C(OC(C=2C=CN=C3C=CC(OC)=CC32)C4N5CCC(C4)C(C5)CC)C=6C=CC=CC6C1OC(C=7C=CN=C8C=CC(OC)=CC87)C9N%10CCC(C9)C(C%10)CC | CAS Common Chemistry |
| InChI | InChI=1S/C48H54N6O4/c1-5-29-27-53-21-17-31(29)23-43(53)45(35-15-19-49-41-13-11-33(55-3)25-39(35)41)57-47-37-9-7-8-10-38(37)48(52-51-47)58-46(44-24-32-18-22-54(44)28-30(32)6-2)36-16-20-50-42-14-12-34(56-4)26-40(36)42/h7-16,19-20,25-26,29-32,43-46H,5-6,17-18,21-24,27-28H2,1-4H3/t29-,30-,31-,32-,43-,44-,45+,46+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YUCBLVFHJWOYDN-PDNPBWJSSA-N | CAS Common Chemistry |
| Name | (DHQ)2PHAL | CAS Common Chemistry |
| Heavy Atom Count | 58 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 94.96000000000001 Ų | RDKit |
| 94.96 Ų | RDKit | |
| 92.38 Ų | chempirical lib | |
| LogP | 9.224400000000003 | RDKit |
| 9.2244 | RDKit | |
| Molar Refractivity | 226.5979999999993 cm³/mol | RDKit |
| Ring Count | 12 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4583 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 778.4206542080001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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.
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MW = 779.00 g/mol. Edit any field — others recompute live.
