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Molecule
Red I 6B
CAS: 50292-95-0 · C42H52N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 50292-95-0
- Molecular Formula
- C42H52N2O2
- Molecular Mass
- 616.89 g/mol
Identifiers
CAS Registry Number
50292-95-0
SMILES
CCCCCCCCn1c(C)c(C2(c3c(C)n(CCCCCCCC)c4ccccc34)OC(=O)c3ccccc32)c2ccccc21
InChI Key
XOEUNIAGBKGZLU-UHFFFAOYSA-N
InChI
InChI=1S/C42H52N2O2/c1-5-7-9-11-13-21-29-43-31(3)39(34-24-16-19-27-37(34)43)42(36-26-18-15-23-33(36)41(45)46-42)40-32(4)44(30-22-14-12-10-8-6-2)38-28-20-17-25-35(38)40/h15-20,23-28H,5-14,21-22,29-30H2,1-4H3
Names and Synonyms
- Red I 6B Synonym
- 1(3H)-Isobenzofuranone, 3,3-bis(2-methyl-1-octyl-1H-indol-3-yl)- Synonym
- Pergascript Red I 6Bf Synonym
- Wincon Red Synonym
- Chameleon Red 5 Synonym
- CK 16 Synonym
- 3,3-Bis(2-methyl-1-octyl-1H-indol-3-yl)-1(3H)-isobenzofuranone Synonym
- 3,3-Bis(1′-octyl-2′-methylindol-3′-yl)phthalide Synonym
- 3,3-Bis(2-methyl-1-octyl-3-indolyl)phthalide Synonym
- Pergascript Red I 6B Synonym
- 3,3-Bis(1-octyl-2-methylindol-3-yl)phthalide Synonym
- 3,3′-Bis(1-n-octyl-2-methylindol-3-yl)phthalide Synonym
- 3,3′-Bis(1-octyl-2-methylindol-3-yl)phthalide Synonym
- Pergascript I 6B Synonym
- I 6B Synonym
- Red I 6B Synonym
- Specialty Red 16 Synonym
- Pergascript Red 16B Synonym
- Pegascript Red I 6Bf Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 616.89 g/mol | CAS Common Chemistry |
| 616.8900000000004 g/mol | RDKit | |
| 618.906 g/mol | chempirical lib | |
| Canonical SMILES | O=C1OC(C=2C=CC=CC12)(C=3C=4C=CC=CC4N(C3C)CCCCCCCC)C=5C=6C=CC=CC6N(C5C)CCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C42H52N2O2/c1-5-7-9-11-13-21-29-43-31(3)39(34-24-16-19-27-37(34)43)42(36-26-18-15-23-33(36)41(45)46-42)40-32(4)44(30-22-14-12-10-8-6-2)38-28-20-17-25-35(38)40/h15-20,23-28H,5-14,21-22,29-30H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XOEUNIAGBKGZLU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Red I 6B | CAS Common Chemistry |
| Heavy Atom Count | 46 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 36.16 Ų | RDKit |
| LogP | 11.396139999999988 | RDKit |
| 11.3961 | RDKit | |
| Molar Refractivity | 191.84149999999931 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4524 | RDKit |
| Exact Mass | 616.402878904 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 |
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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 = 616.89 g/mol. Edit any field — others recompute live.
