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Molecule
2-(9,9′-Spirobi[9H-Fluoren]-2-Yl)-4,6-Bis([1,1′:3′,1′′-Terphenyl]-5′-Yl)-1,3,5-Triazine
CAS: 1233200-52-6 · C64H41N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1233200-52-6
- Molecular Formula
- C64H41N3
- Molecular Mass
- 852.05 g/mol
Identifiers
CAS Registry Number
1233200-52-6
SMILES
c1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)nc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)n3)c2)cc1
InChI Key
LXCFSFDAHQLFAC-UHFFFAOYSA-N
InChI
InChI=1S/C64H41N3/c1-5-19-42(20-6-1)47-35-48(43-21-7-2-8-22-43)38-51(37-47)62-65-61(66-63(67-62)52-39-49(44-23-9-3-10-24-44)36-50(40-52)45-25-11-4-12-26-45)46-33-34-56-55-29-15-18-32-59(55)64(60(56)41-46)57-30-16-13-27-53(57)54-28-14-17-31-58(54)64/h1-41H
Names and Synonyms
- 2-(9,9′-Spirobi[9H-Fluoren]-2-Yl)-4,6-Bis([1,1′:3′,1′′-Terphenyl]-5′-Yl)-1,3,5-Triazine Systematic Name
- 1,3,5-Triazine, 2-(9,9′-spirobi[9H-fluoren]-2-yl)-4,6-bis([1,1′:3′,1′′-terphenyl]-5′-yl)- Synonym
- 2-(9,9′-Spirobi[9H-fluoren]-2-yl)-4,6-bis([1,1′:3′,1′′-terphenyl]-5′-yl)-1,3,5-triazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 852.05 g/mol | CAS Common Chemistry |
| 852.053 g/mol | RDKit | |
| Canonical SMILES | N=1C(=NC(=NC1C2=CC(=CC(=C2)C3=CC=CC=C3)C=4C=CC=CC4)C5=CC(=CC(=C5)C6=CC=CC=C6)C=7C=CC=CC7)C=8C=CC=9C=%10C=CC=CC%10C%11(C=%12C=CC=CC%12C=%13C=CC=CC%13%11)C9C8 | CAS Common Chemistry |
| InChI | InChI=1S/C64H41N3/c1-5-19-42(20-6-1)47-35-48(43-21-7-2-8-22-43)38-51(37-47)62-65-61(66-63(67-62)52-39-49(44-23-9-3-10-24-44)36-50(40-52)45-25-11-4-12-26-45)46-33-34-56-55-29-15-18-32-59(55)64(60(56)41-46)57-30-16-13-27-53(57)54-28-14-17-31-58(54)64/h1-41H | CAS Common Chemistry |
| InChI Key | InChIKey=LXCFSFDAHQLFAC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(9,9′-Spirobi[9H-fluoren]-2-yl)-4,6-bis([1,1′:3′,1′′-terphenyl]-5′-yl)-1,3,5-triazine | CAS Common Chemistry |
| Heavy Atom Count | 67 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 11 | RDKit |
| Topological Polar Surface Area | 38.67 Ų | RDKit |
| 37.08 Ų | chempirical lib | |
| LogP | 15.884099999999965 | RDKit |
| 15.8841 | RDKit | |
| Molar Refractivity | 274.17699999999974 cm³/mol | RDKit |
| Ring Count | 13 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0156 | RDKit |
| Exact Mass | 851.3300483119999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 852.05 g/mol. Edit any field — others recompute live.
