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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
Names and Synonyms:
Bis(Η5-2,4-Cyclopentadien-1-Yl)Bis[2,6-Difluoro-3-(1H-Pyrrol-1-Yl)Phenyl]Titanium
Titanium, bis(η5-2,4-cyclopentadien-1-yl)bis[2,6-difluoro-3-(1H-pyrrol-1-yl)phenyl]-
1H-Pyrrole, 1-(2,4-difluorophenyl)-, titanium complex
Bis(η5-2,4-cyclopentadien-1-yl)bis[2,6-difluoro-3-(1H-pyrrol-1-yl)phenyl]titanium
Bis(η5-cyclopentadien-1-yl)-bis[2,6-difluoro-3-(1H-pyrrol-1-yl)phenyl]titanium
Dicyclopentadienylbis[2,6-difluoro-3-(1-pyrrolyl)phenyl]titanium
CGI 784
Irgacure 784
Bis(cyclopentadienyl)-bis[2,6-difluoro-3-(pyrrol-1-yl)-phenyl]titaninum
IC 784
IRG 784
Irgacure CGI 784
UVI 784
Chivacure 534
Photoinitiator 784
GR-FMT
Darocur 784
Easepi 784
Bis[2,6-difluoro-3-(1H-pyrrol-1-yl)phenyl]titanocene
BASF 784
Bis(cyclopentadienyl)bis(2,6-difluoro-3-(pyrrol-1-yl)phenyl)titanium
Omnirad 784
UV Absorber 784
I 784
Identifiers:
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:
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 534.38 g/mol | CAS Common Chemistry |
| 534.3790000000001 g/mol | RDKit | |
| 534.1198578840001 g/mol | RDKit | |
| 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 |
| 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 |
| Molar Refractivity | 134.00599999999991 | RDKit |
