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Molecule
Bis(Η5-2,4-Cyclopentadien-1-Yl)Bis[2,6-Difluoro-3-(1H-Pyrrol-1-Yl)Phenyl]Titanium
CAS: 125051-32-3 · C30H22F4N2Ti
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 125051-32-3
- Molecular Formula
- C30H22F4N2Ti
- Molecular Mass
- 534.38 g/mol
Identifiers
CAS Registry Number
125051-32-3
SMILES
FC1=C=C(F)[C-](n2cccc2)C=C1.FC1=C=C(F)[C-](n2cccc2)C=C1.[Ti+4].c1cc[cH-]c1.c1cc[cH-]c1
InChI Key
SGDRCQUOEUBVMV-UHFFFAOYSA-N
InChI
InChI=1S/2C10H6F2N.2C5H5.Ti/c2*11-8-3-4-10(9(12)7-8)13-5-1-2-6-13;2*1-2-4-5-3-1;/h2*1-6H;2*1-5H;/q4*-1;+4
Names and Synonyms
- Bis(Η5-2,4-Cyclopentadien-1-Yl)Bis[2,6-Difluoro-3-(1H-Pyrrol-1-Yl)Phenyl]Titanium Systematic Name
- Titanium, bis(η5-2,4-cyclopentadien-1-yl)bis[2,6-difluoro-3-(1H-pyrrol-1-yl)phenyl]- Synonym
- 1H-Pyrrole, 1-(2,4-difluorophenyl)-, titanium complex Synonym
- Bis(η5-2,4-cyclopentadien-1-yl)bis[2,6-difluoro-3-(1H-pyrrol-1-yl)phenyl]titanium Synonym
- Bis(η5-cyclopentadien-1-yl)-bis[2,6-difluoro-3-(1H-pyrrol-1-yl)phenyl]titanium Synonym
- Dicyclopentadienylbis[2,6-difluoro-3-(1-pyrrolyl)phenyl]titanium Synonym
- CGI 784 Synonym
- Irgacure 784 Synonym
- Bis(cyclopentadienyl)-bis[2,6-difluoro-3-(pyrrol-1-yl)-phenyl]titaninum Synonym
- IC 784 Synonym
- IRG 784 Synonym
- Irgacure CGI 784 Synonym
- UVI 784 Synonym
- Chivacure 534 Synonym
- Photoinitiator 784 Synonym
- GR-FMT Synonym
- Darocur 784 Synonym
- Easepi 784 Synonym
- Bis[2,6-difluoro-3-(1H-pyrrol-1-yl)phenyl]titanocene Synonym
- BASF 784 Synonym
- Bis(cyclopentadienyl)bis(2,6-difluoro-3-(pyrrol-1-yl)phenyl)titanium Synonym
- Omnirad 784 Synonym
- UV Absorber 784 Synonym
- I 784 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 534.38 g/mol | CAS Common Chemistry |
| 534.3790000000001 g/mol | RDKit | |
| 534.379 g/mol | RDKit | |
| 544.459 g/mol | chempirical lib | |
| Canonical SMILES | FC1=CC=C(C(F)=[C-]1[Ti+4]23456789([C-]=%10C(F)=CC=C(C%10F)N%11C=CC=C%11)([CH]=%12[CH]5=[CH]4[CH-]3[CH]%122)[CH]=%13[CH]9=[CH]8[CH-]7[CH]%136)N%14C=CC=C%14 | CAS Common Chemistry |
| InChI | InChI=1S/2C10H6F2N.2C5H5.Ti/c2*11-8-3-4-10(9(12)7-8)13-5-1-2-6-13;2*1-2-4-5-3-1;/h2*1-6H;2*1-5H;/q4*-1;+4 | CAS Common Chemistry |
| InChI Key | InChIKey=SGDRCQUOEUBVMV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Bis(η5-2,4-cyclopentadien-1-yl)bis[2,6-difluoro-3-(1H-pyrrol-1-yl)phenyl]titanium | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 0 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 9.86 Ų | RDKit |
| LogP | 8.295880000000004 | RDKit |
| 8.2959 | RDKit | |
| 7.61 | chempirical lib | |
| Molar Refractivity | 134.00599999999991 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 534.1198578840001 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 |
|---|
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 = 534.38 g/mol. Edit any field — others recompute live.
