| CAS Number | 105250-49-5 |
| Catalog Number | AG003TIT(AGN-PC-0OUGUW) |
| Chemical Name | Oxo[5,10,15,20-tetra(4-pyridyl)porphyrinato]titanium(IV) |
| IUPAC Name | oxygen(2-);5,10,15,20-tetrapyridin-4-ylporphyrin-22,23-diide;titanium(4+) |
| InChI | InChI=1S/C40H24N8.O.Ti/c1-2-30-38(26-11-19-42-20-12-26)32-5-6-34(47-32)40(28-15-23-44-24-16-28)36-8-7-35(48-36)39(27-13-21-43-22-14-27)33-4-3-31(46-33)37(29(1)45-30)25-9-17-41-18-10-25;;/h1-24H;;/q2*-2;+4 |
| InChI Key | AMTOFQFTQRPZSO-UHFFFAOYSA-N |
| MDL Number | MFCD00191476 |
| Molecular Formula | C40H24N8OTi |
| Molecular Weight | 680.5386 |
| SMILES | C1=CC2=C(C3=CC=C([N-]3)C(=C4C=CC(=N4)C(=C5C=CC(=N5)C(=C1[N-]2)C6=CC=NC=C6)C7=CC=NC=C7)C8=CC=NC=C8)C9=CC=NC=C9.[O-2].[Ti+4] |
| Synonyms | oxo(5,10,15,20-tetra(4-pyridyl)porphyrinato)titanium(IV),
TiO(tpyp),
105250-49-5,
Oxo[5,10,15,20-tetra(4-pyridyl)porphyrinato]titanium(IV),
DTXSID50693724,
PUBCHEM_53384458,
oxygen(2-);5,10,15,20-tetrapyridin-4-ylporphyrin-22,23-diide;titanium(4+),
A5020,
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| Complexity | 819 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 3 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 680.155248g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 50 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 680.5g/mol |
| Monoisotopic Mass | 680.155248g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 80.3Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
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Hazard Class
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Hazard statements
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H302-H315-H319-H335
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Packing Group
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Precautionary statements
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P261-P305+P351+P338
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UN Code
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Certificate of Analysis
Lot Number