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Molecule
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
Identifiers
CAS Registry Number
6358-30-1
SMILES
CCn1c2ccccc2c2cc3c(cc21)Oc1c(Cl)c2c(c(Cl)c1=N3)Oc1cc3c(cc1N=2)c1ccccc1n3CC
InChI Key
CGLVZFOCZLHKOH-UHFFFAOYSA-N
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
Names and Synonyms
- 8,18-Dichloro-5,15-Diethyl-5,15-Dihydrodiindolo[3,2-B:3′,2′-M]Triphenodioxazine Systematic Name
- Diindolo[3,2-b:3′,2′-m]triphenodioxazine, 8,18-dichloro-5,15-diethyl-5,15-dihydro- Synonym
- 8,18-Dichloro-5,15-diethyl-5,15-dihydrodiindolo[3,2-b:3′,2′-m]triphenodioxazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 589.48 g/mol | CAS Common Chemistry |
| 589.4820000000001 g/mol | RDKit | |
| 589.482 g/mol | RDKit | |
| 590.484 g/mol | chempirical lib | |
| 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 |
| 4 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 7 | RDKit |
| Topological Polar Surface Area | 53.04 Ų | RDKit |
| 58.19 Ų | chempirical lib | |
| LogP | 9.362999999999996 | RDKit |
| 9.363 | RDKit | |
| Molar Refractivity | 168.47799999999972 cm³/mol | RDKit |
| Ring Count | 9 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1176 | RDKit |
| Exact Mass | 588.1119813040001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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 = 589.48 g/mol. Edit any field — others recompute live.
