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8,18-Dichloro-5,15-Diethyl-5,15-Dihydrodiindolo[3,2-B:3′,2′-M]Triphenodioxazine
CAS: 6358-30-1 | C34H22Cl2N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6358-30-1
Molecular Formula:
C34H22Cl2N4O2
Molecular Mass:
589.48 g/mol
Names and Synonyms:
8,18-Dichloro-5,15-Diethyl-5,15-Dihydrodiindolo[3,2-B:3′,2′-M]Triphenodioxazine
Diindolo[3,2-b:3′,2′-m]triphenodioxazine, 8,18-dichloro-5,15-diethyl-5,15-dihydro-
8,18-Dichloro-5,15-diethyl-5,15-dihydrodiindolo[3,2-b:3′,2′-m]triphenodioxazine
Identifiers:
SMILES:
CCn1c2ccccc2c2cc3c(cc21)Oc1c(Cl)c2c(c(Cl)c1=N3)Oc1cc3c(cc1N=2)c1ccccc1n3CC
InChI:
InChI=1S/C34H22Cl2N4O2/c1-3-39-23-11-7-5-9-17(23)19-13-21-27(15-25(19)39)41-33-29(35)32-34(30(36)31(33)37-21)42-28-16-26-20(14-22(28)38-32)18-10-6-8-12-24(18)40(26)4-2/h5-16H,3-4H2,1-2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 589.48 g/mol | CAS Common Chemistry |
| 589.4820000000001 g/mol | RDKit | |
| 588.1119813040001 g/mol | RDKit | |
| Canonical SMILES | ClC=1C2=NC=3C=C4C=5C=CC=CC5N(C4=CC3OC2=C(Cl)C6=NC7=CC=8C=9C=CC=CC9N(C8C=C7OC16)CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C34H22Cl2N4O2/c1-3-39-23-11-7-5-9-17(23)19-13-21-27(15-25(19)39)41-33-29(35)32-34(30(36)31(33)37-21)42-28-16-26-20(14-22(28)38-32)18-10-6-8-12-24(18)40(26)4-2/h5-16H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CGLVZFOCZLHKOH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 8,18-Dichloro-5,15-diethyl-5,15-dihydrodiindolo[3,2-b:3′,2′-m]triphenodioxazine | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 7 | RDKit |
| Topological Polar Surface Area | 53.04 Ų | RDKit |
| LogP | 9.362999999999996 | RDKit |
| Molar Refractivity | 168.47799999999972 | RDKit |
