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Molecule
1,1′,1′′,1′′′-(1,3-Cyclopentadiene-1,2,3,4-Tetrayl)Tetrakis[Benzene]
CAS: 15570-45-3 · C29H22
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 15570-45-3
- Molecular Formula
- C29H22
- Molecular Mass
- 370.50 g/mol
Identifiers
CAS Registry Number
15570-45-3
SMILES
c1ccc(C2=C(c3ccccc3)C(c3ccccc3)=C(c3ccccc3)C2)cc1
InChI Key
JCXLYAWYOTYWKM-UHFFFAOYSA-N
InChI
InChI=1S/C29H22/c1-5-13-22(14-6-1)26-21-27(23-15-7-2-8-16-23)29(25-19-11-4-12-20-25)28(26)24-17-9-3-10-18-24/h1-20H,21H2
Names and Synonyms
- 1,1′,1′′,1′′′-(1,3-Cyclopentadiene-1,2,3,4-Tetrayl)Tetrakis[Benzene] Synonym
- Benzene, 1,1′,1′′,1′′′-(1,3-cyclopentadiene-1,2,3,4-tetrayl)tetrakis- Synonym
- 1,3-Cyclopentadiene, 1,2,3,4-tetraphenyl- Synonym
- Cyclopentadiene, 1,2,3,4-tetraphenyl- Synonym
- 1,1′,1′′,1′′′-(1,3-Cyclopentadiene-1,2,3,4-tetrayl)tetrakis[benzene] Synonym
- 1,2,3,4-Tetraphenyl-1,3-cyclopentadiene Synonym
- 1,2,3,4-Tetraphenylcyclopentadiene Synonym
- TPCP Synonym
- NSC 72113 Synonym
- (2,3,4-Triphenylcyclopenta-1,3-dien-1-yl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 370.50 g/mol | CAS Common Chemistry |
| 370.49500000000006 g/mol | RDKit | |
| 370.495 g/mol | RDKit | |
| Canonical SMILES | C=1C=CC(=CC1)C=2C(C=3C=CC=CC3)=C(C=4C=CC=CC4)CC2C=5C=CC=CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C29H22/c1-5-13-22(14-6-1)26-21-27(23-15-7-2-8-16-23)29(25-19-11-4-12-20-25)28(26)24-17-9-3-10-18-24/h1-20H,21H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JCXLYAWYOTYWKM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 180 °C | CAS Common Chemistry |
| Name | 1,1′,1′′,1′′′-(1,3-Cyclopentadiene-1,2,3,4-tetrayl)tetrakis[benzene] | CAS Common Chemistry |
| Heavy Atom Count | 29 | 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 | 7.612100000000007 | RDKit |
| 7.6121 | RDKit | |
| Molar Refractivity | 124.013 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0345 | RDKit |
| Exact Mass | 370.172150704 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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MW = 370.50 g/mol. Edit any field — others recompute live.
