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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
Names and Synonyms:
Red I 6B
1(3H)-Isobenzofuranone, 3,3-bis(2-methyl-1-octyl-1H-indol-3-yl)-
Pergascript Red I 6Bf
Wincon Red
Chameleon Red 5
CK 16
3,3-Bis(2-methyl-1-octyl-1H-indol-3-yl)-1(3H)-isobenzofuranone
3,3-Bis(1′-octyl-2′-methylindol-3′-yl)phthalide
3,3-Bis(2-methyl-1-octyl-3-indolyl)phthalide
Pergascript Red I 6B
3,3-Bis(1-octyl-2-methylindol-3-yl)phthalide
3,3′-Bis(1-n-octyl-2-methylindol-3-yl)phthalide
3,3′-Bis(1-octyl-2-methylindol-3-yl)phthalide
Pergascript I 6B
I 6B
Red I 6B
Specialty Red 16
Pergascript Red 16B
Pegascript Red I 6Bf
Identifiers:
SMILES:
CCCCCCCCn1c(C)c(C2(c3c(C)n(CCCCCCCC)c4ccccc34)OC(=O)c3ccccc32)c2ccccc21
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
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 | 616.89 g/mol | CAS Common Chemistry |
| 616.8900000000004 g/mol | RDKit | |
| 616.402878904 g/mol | RDKit | |
| 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 |
| 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 |
| Molar Refractivity | 191.84149999999931 | RDKit |
