diethyl 10,15-bis(trifluoromethyl)-22,24-dihydroporphyrin-2,3-dicarboxylate

C28H20F6N4O4 — CID 11850721

IUPACdiethyl 10,15-bis(trifluoromethyl)-22,24-dihydroporphyrin-2,3-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)c2cc3ccc([nH]3)c(C(F)(F)F)c3nc(c(C(F)(F)F)c4ccc(cc1n2)[nH]4)C=C3
InChIInChI=1S/C28H20F6N4O4/c1-3-41-25(39)21-19-11-13-5-7-15(35-13)23(27(29,30)31)17-9-10-18(37-17)24(28(32,33)34)16-8-6-14(36-16)12-20(38-19)22(21)26(40)42-4-2/h5-12,35-36H,3-4H2,1-2H3/b13-11-,14-12-,19-11-,20-12-,23-15+,23-17+,24-16+,24-18+
InChIKeyYYRNAEPWSMWNPG-GTWBYUABSA-N
MW590.48 g/mol
LogP6.56
Rot. Bonds4

About diethyl 10,15-bis(trifluoromethyl)-22,24-dihydroporphyrin-2,3-dicarboxylate

diethyl 10,15-bis(trifluoromethyl)-22,24-dihydroporphyrin-2,3-dicarboxylate (PubChem CID 11850721) has the molecular formula C28H20F6N4O4 and a molecular weight of 590.48 g/mol. Its IUPAC name is diethyl 10,15-bis(trifluoromethyl)-22,24-dihydroporphyrin-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 10,15-bis(trifluoromethyl)-22,24-dihydroporphyrin-2,3-dicarboxylate
PubChem CID11850721
Molecular FormulaC28H20F6N4O4
Molecular Weight590.48 g/mol
Exact Mass590.14
IUPAC Namediethyl 10,15-bis(trifluoromethyl)-22,24-dihydroporphyrin-2,3-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)c2cc3ccc([nH]3)c(C(F)(F)F)c3nc(c(C(F)(F)F)c4ccc(cc1n2)[nH]4)C=C3
InChIInChI=1S/C28H20F6N4O4/c1-3-41-25(39)21-19-11-13-5-7-15(35-13)23(27(29,30)31)17-9-10-18(37-17)24(28(32,33)34)16-8-6-14(36-16)12-20(38-19)22(21)26(40)42-4-2/h5-12,35-36H,3-4H2,1-2H3/b13-11-,14-12-,19-11-,20-12-,23-15+,23-17+,24-16+,24-18+
InChIKeyYYRNAEPWSMWNPG-GTWBYUABSA-N
XLogP6.56
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.48
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl 10,15-bis(trifluoromethyl)-22,24-dihydroporphyrin-2,3-dicarboxylate?
The IUPAC name of diethyl 10,15-bis(trifluoromethyl)-22,24-dihydroporphyrin-2,3-dicarboxylate (CID 11850721) is diethyl 10,15-bis(trifluoromethyl)-22,24-dihydroporphyrin-2,3-dicarboxylate.
What is the SMILES notation for diethyl 10,15-bis(trifluoromethyl)-22,24-dihydroporphyrin-2,3-dicarboxylate?
The canonical SMILES for diethyl 10,15-bis(trifluoromethyl)-22,24-dihydroporphyrin-2,3-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)c2cc3ccc([nH]3)c(C(F)(F)F)c3nc(c(C(F)(F)F)c4ccc(cc1n2)[nH]4)C=C3.
What is the InChIKey of diethyl 10,15-bis(trifluoromethyl)-22,24-dihydroporphyrin-2,3-dicarboxylate?
The InChIKey is YYRNAEPWSMWNPG-GTWBYUABSA-N. The full InChI is InChI=1S/C28H20F6N4O4/c1-3-41-25(39)21-19-11-13-5-7-15(35-13)23(27(29,30)31)17-9-10-18(37-17)24(28(32,33)34)16-8-6-14(36-16)12-20(38-19)22(21)26(40)42-4-2/h5-12,35-36H,3-4H2,1-2H3/b13-11-,14-12-,19-11-,20-12-,23-15+,23-17+,24-16+,24-18+.
What are the key properties of diethyl 10,15-bis(trifluoromethyl)-22,24-dihydroporphyrin-2,3-dicarboxylate?
diethyl 10,15-bis(trifluoromethyl)-22,24-dihydroporphyrin-2,3-dicarboxylate has a molecular weight of 590.48 g/mol, XLogP of 6.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 10,15-bis(trifluoromethyl)-22,24-dihydroporphyrin-2,3-dicarboxylate is sourced from PubChem (CID 11850721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).