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4,4′-(9H-Fluoren-9-Ylidene)Bis[2-Chlorobenzenamine]
CAS: 107934-68-9 | C25H18Cl2N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
107934-68-9
Molecular Formula:
C25H18Cl2N2
Molecular Mass:
417.34 g/mol
Names and Synonyms:
4,4′-(9H-Fluoren-9-Ylidene)Bis[2-Chlorobenzenamine]
Benzenamine, 4,4′-(9H-fluoren-9-ylidene)bis[2-chloro-
4,4′-(9H-Fluoren-9-ylidene)bis[2-chlorobenzenamine]
9,9-Bis(3-chloro-4-aminophenyl)fluorene
9,9-Bis(4-amino-3-chlorophenyl)fluorene
9,9-Bis(3-chloro-4-aminophenyl)-9H-fluorene
Lonzacure CAF
Identifiers:
SMILES:
Nc1ccc(C2(c3ccc(N)c(Cl)c3)c3ccccc3-c3ccccc32)cc1Cl
InChI:
InChI=1S/C25H18Cl2N2/c26-21-13-15(9-11-23(21)28)25(16-10-12-24(29)22(27)14-16)19-7-3-1-5-17(19)18-6-2-4-8-20(18)25/h1-14H,28-29H2
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 | 417.34 g/mol | CAS Common Chemistry |
| 417.33900000000017 g/mol | RDKit | |
| 416.084703936 g/mol | RDKit | |
| Canonical SMILES | ClC1=CC(=CC=C1N)C2(C3=CC=C(N)C(Cl)=C3)C=4C=CC=CC4C=5C=CC=CC52 | CAS Common Chemistry |
| InChI | InChI=1S/C25H18Cl2N2/c26-21-13-15(9-11-23(21)28)25(16-10-12-24(29)22(27)14-16)19-7-3-1-5-17(19)18-6-2-4-8-20(18)25/h1-14H,28-29H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CIZUMWWHWPJAAK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,4′-(9H-Fluoren-9-ylidene)bis[2-chlorobenzenamine] | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 52.04 Ų | RDKit |
| LogP | 6.520900000000004 | RDKit |
| Molar Refractivity | 122.59079999999999 | RDKit |
