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Molecule
(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
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Basic Information
- CAS Registry Number
- 149820-65-5
- Molecular Formula
- C56H60N6O4
- Molecular Mass
- 881.13 g/mol
Identifiers
CAS Registry Number
149820-65-5
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 Key
SWKRDCRSJPRVNF-CVCJRGCISA-N
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
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] Systematic Name
- Cinchonan, 9,9′′-[(2,5-diphenyl-4,6-pyrimidinediyl)bis(oxy)]bis[10,11-dihydro-6′-methoxy-, (8α,9R)-(8′′α,9′′R)- Synonym
- (8α,9R)-(8′′α,9′′R)-9,9′′-[(2,5-Diphenyl-4,6-pyrimidinediyl)bis(oxy)]bis[10,11-dihydro-6′-methoxycinchonan] Synonym
- (DHQ)2PYR Synonym
- 2,5-Diphenyl-4,6-bis(9-O-dihydroquininyl)pyrimidine Synonym
- 2,5-Diphenyl-4,6-bis(9-O-dihydroquinyl)pyrimidine Synonym
- 2,5-Diphenyl-4,6-bis(dihydroquinine)pyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 881.13 g/mol | CAS Common Chemistry |
| 881.1339999999997 g/mol | RDKit | |
| 881.134 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 |
| 94.96 Ų | RDKit | |
| 92.38 Ų | chempirical lib | |
| LogP | 11.40519999999999 | RDKit |
| 11.4052 | RDKit | |
| Molar Refractivity | 259.96399999999926 cm³/mol | RDKit |
| Ring Count | 13 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3929 | RDKit |
| 0.39 | chempirical lib | |
| Exact Mass | 880.4676043999999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 881.13 g/mol. Edit any field — others recompute live.
