Back to Search
Molecule
Hexapentaene, 1,6-Bis(O-Bromophenyl)-1,6-Diphenyl-
CAS: 13632-32-1 · C30H18Br2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13632-32-1
- Molecular Formula
- C30H18Br2
- Molecular Mass
- 538.28 g/mol
Identifiers
CAS Registry Number
13632-32-1
SMILES
Brc1ccccc1C(=C=C=C=C=C(c1ccccc1)c1ccccc1Br)c1ccccc1
InChI Key
AOWBZDXHOUQVFB-UHFFFAOYSA-N
InChI
InChI=1S/C30H18Br2/c31-29-21-11-9-19-27(29)25(23-13-3-1-4-14-23)17-7-8-18-26(24-15-5-2-6-16-24)28-20-10-12-22-30(28)32/h1-6,9-16,19-22H
Names and Synonyms
- Hexapentaene, 1,6-Bis(O-Bromophenyl)-1,6-Diphenyl- Systematic Name
- Hexapentaene, 1,6-bis(o-bromophenyl)-1,6-diphenyl- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 538.28 g/mol | CAS Common Chemistry |
| 538.2820000000002 g/mol | RDKit | |
| 538.282 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=CC=CC1C(=C=C=C=C=C(C=2C=CC=CC2)C=3C=CC=CC3Br)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C30H18Br2/c31-29-21-11-9-19-27(29)25(23-13-3-1-4-14-23)17-7-8-18-26(24-15-5-2-6-16-24)28-20-10-12-22-30(28)32/h1-6,9-16,19-22H | CAS Common Chemistry |
| InChI Key | InChIKey=AOWBZDXHOUQVFB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Hexapentaene, 1,6-bis(o-bromophenyl)-1,6-diphenyl- | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 8.839400000000001 | RDKit |
| 8.8394 | RDKit | |
| Molar Refractivity | 140.23799999999983 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 535.9775247760001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 538.28 g/mol. Edit any field — others recompute live.
