SpectraBase Compound ID | KSDdkTEtDRc |
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InChI | InChI=1S/C46H42N4O3/c1-5-6-7-17-35-36-18-20-38(47-36)44(29-11-8-14-32(26-29)51-2)40-22-24-42(49-40)46(31-13-10-16-34(28-31)53-4)43-25-23-41(50-43)45(39-21-19-37(35)48-39)30-12-9-15-33(27-30)52-3/h8-16,18-28,47,50H,5-7,17H2,1-4H3/b36-35-,37-35-,44-38-,44-40-,45-39-,45-41-,46-42-,46-43- |
InChIKey | VQMZQCJAFIWARD-OOMNEMIWSA-N |
Mol Weight | 698.9 g/mol |
Molecular Formula | C46H42N4O3 |
Exact Mass | 698.325691 g/mol |
SpectraBase Spectrum ID | 4Xj1JABjftD |
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Name | 5,10,15-Tris(3-methoxyphenyl)-20-pentylporphyrin |
Comments | Computed using HOSE algorithm |
Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 698.325691225 u |
Formula | C46H42N4O3 |
InChI | InChI=1S/C46H42N4O3/c1-5-6-7-17-35-36-18-20-38(47-36)44(29-11-8-14-32(26-29)51-2)40-22-24-42(49-40)46(31-13-10-16-34(28-31)53-4)43-25-23-41(50-43)45(39-21-19-37(35)48-39)30-12-9-15-33(27-30)52-3/h8-16,18-28,47,50H,5-7,17H2,1-4H3/b36-35-,37-35-,44-38-,44-40-,45-39-,45-41-,46-42-,46-43- |
InChIKey | VQMZQCJAFIWARD-OOMNEMIWSA-N |
SMILES | C=12N=C(C(=C3NC(=C(C=4C=C(OC)C=CC4)C4=NC(=C(C=5NC(C1C=1C=C(OC)C=CC1)=CC5)CCCCC)C=C4)C=C3)C=1C=C(OC)C=CC1)C=C2 |