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Molecule
2,2′-(1,2-Ethenediyl)Bis[5-[[4-[Bis(2-Hydroxyethyl)Amino]-6-(Phenylamino)-1,3,5-Triazin-2-Yl]Amino]Benzenesulfonic Acid
CAS: 4404-43-7 · C40H44N12O10S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4404-43-7
- Molecular Formula
- C40H44N12O10S2
- Molecular Mass
- 917.00 g/mol
Identifiers
CAS Registry Number
4404-43-7
SMILES
O=S(=O)(O)c1cc(N=c2[nH]c(N(CCO)CCO)nc(=Nc3ccccc3)[nH]2)ccc1C=Cc1ccc(N=c2[nH]c(N(CCO)CCO)nc(=Nc3ccccc3)[nH]2)cc1S(=O)(=O)O
InChI Key
CNGYZEMWVAWWOB-UHFFFAOYSA-N
InChI
InChI=1S/C40H44N12O10S2/c53-21-17-51(18-22-54)39-47-35(41-29-7-3-1-4-8-29)45-37(49-39)43-31-15-13-27(33(25-31)63(57,58)59)11-12-28-14-16-32(26-34(28)64(60,61)62)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52(19-23-55)20-24-56/h1-16,25-26,53-56H,17-24H2,(H,57,58,59)(H,60,61,62)(H2,41,43,45,47,49)(H2,42,44,46,48,50)
Names and Synonyms
- 2,2′-(1,2-Ethenediyl)Bis[5-[[4-[Bis(2-Hydroxyethyl)Amino]-6-(Phenylamino)-1,3,5-Triazin-2-Yl]Amino]Benzenesulfonic Acid Synonym
- Benzenesulfonic acid, 2,2′-(1,2-ethenediyl)bis[5-[[4-[bis(2-hydroxyethyl)amino]-6-(phenylamino)-1,3,5-triazin-2-yl]amino]- Synonym
- C.I. Fluorescent Brightening Agent 28 Synonym
- 2,2′-Stilbenedisulfonic acid, 4,4′-bis[[4-anilino-6-[bis(2-hydroxyethyl)amino]-s-triazin-2-yl]amino]- Synonym
- 2,2′-(1,2-Ethenediyl)bis[5-[[4-[bis(2-hydroxyethyl)amino]-6-(phenylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid Synonym
- 4,4′-Bis[2-anilino-4-[bis(hydroxyethyl)amino]-s-triazin-6-ylamino]-2,2′-stilbenedisulfonic acid Synonym
- 4,4′-Bis[[4-anilino-6-bis[(2-hydroxyethyl)amino]-s-triazin-2-yl]amino]-2,2′-stilbenedisulfonic acid Synonym
- 4,4′-Bis[(4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl)amino]stilbene-2,2′-disulfonic acid Synonym
- Phorwite BBH Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 917.00 g/mol | CAS Common Chemistry |
| 916.9999999999998 g/mol | RDKit | |
| 917.0 g/mol | RDKit | |
| 916.986 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)C1=CC(=CC=C1C=CC2=CC=C(C=C2S(=O)(=O)O)NC3=NC(=NC(=N3)N(CCO)CCO)NC=4C=CC=CC4)NC5=NC(=NC(=N5)N(CCO)CCO)NC=6C=CC=CC6 | CAS Common Chemistry |
| InChI | InChI=1S/C40H44N12O10S2/c53-21-17-51(18-22-54)39-47-35(41-29-7-3-1-4-8-29)45-37(49-39)43-31-15-13-27(33(25-31)63(57,58)59)11-12-28-14-16-32(26-34(28)64(60,61)62)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52(19-23-55)20-24-56/h1-16,25-26,53-56H,17-24H2,(H,57,58,59)(H,60,61,62)(H2,41,43,45,47,49)(H2,42,44,46,48,50) | CAS Common Chemistry |
| InChI Key | InChIKey=CNGYZEMWVAWWOB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,2′-(1,2-Ethenediyl)bis[5-[[4-[bis(2-hydroxyethyl)amino]-6-(phenylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 64 | RDKit |
| Hydrogen Bond Acceptors | 16 | RDKit |
| Hydrogen Bond Donors | 10 | RDKit |
| Rotatable Bonds | 18 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 334.52000000000004 Ų | RDKit |
| 334.52 Ų | RDKit | |
| LogP | 0.9644000000000037 | RDKit |
| 0.9644 | RDKit | |
| Molar Refractivity | 233.8631999999996 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 916.2744776080001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 917.00 g/mol. Edit any field — others recompute live.
