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9,3′:6′,9′′-Ter-9H-Carbazole
CAS: 606129-90-2 | C36H23N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
606129-90-2
Molecular Formula:
C36H23N3
Molecular Mass:
497.60 g/mol
Names and Synonyms:
9,3′:6′,9′′-Ter-9H-Carbazole
9,3′:6′,9′′-Ter-9H-carbazole
3,6-Bis(carbazol-9-yl)carbazole
3,6-Di(9-carbazolyl)-9H-carbazole
3,6-Dicarbazolylcarbazole
9′H-[9,3′,6′,9]Tercarbazole
3,6-Bis(9H-carbazol-9-yl)-9H-carbazole
9′H-9,3′:6′,9′′-Tercarbazole
Identifiers:
SMILES:
c1ccc2c(c1)c1ccccc1n2-c1ccc2[nH]c3ccc(-n4c5ccccc5c5ccccc54)cc3c2c1
InChI:
InChI=1S/C36H23N3/c1-5-13-33-25(9-1)26-10-2-6-14-34(26)38(33)23-17-19-31-29(21-23)30-22-24(18-20-32(30)37-31)39-35-15-7-3-11-27(35)28-12-4-8-16-36(28)39/h1-22,37H
Key Properties
Melting Point
>300 °C
CAS Common Chemistry
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 | 497.60 g/mol | CAS Common Chemistry |
| 497.6010000000002 g/mol | RDKit | |
| 497.18919773600004 g/mol | RDKit | |
| Canonical SMILES | C=1C=CC2=C(C1)C=3C=CC=CC3N2C4=CC=C5NC=6C=CC(=CC6C5=C4)N7C=8C=CC=CC8C=9C=CC=CC97 | CAS Common Chemistry |
| InChI | InChI=1S/C36H23N3/c1-5-13-33-25(9-1)26-10-2-6-14-34(26)38(33)23-17-19-31-29(21-23)30-22-24(18-20-32(30)37-31)39-35-15-7-3-11-27(35)28-12-4-8-16-36(28)39/h1-22,37H | CAS Common Chemistry |
| InChI Key | InChIKey=OGDZAJUZGODBKX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C | CAS Common Chemistry |
| Name | 9,3′:6′,9′′-Ter-9H-carbazole | CAS Common Chemistry |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 9 | RDKit |
| Topological Polar Surface Area | 25.65 Ų | RDKit |
| LogP | 9.515299999999995 | RDKit |
| Molar Refractivity | 164.4826999999997 | RDKit |
