ethyl 3-[7,17-bis(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethyl-12-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propyl]porphyrin-21,23-diid-2-yl]propanoate;platinum(2+)

C48H47F5N4O8Pt — CID 21129151

IUPACethyl 3-[7,17-bis(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethyl-12-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propyl]porphyrin-21,23-diid-2-yl]propanoate;platinum(2+)
SMILESCCOC(=O)CCC1=C(C)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5CCC(=O)OCC)C(C)=C4CCC(=O)OCC)c(C)c3CCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.[Pt+2]
InChIInChI=1S/C48H47F5N4O8.Pt/c1-8-62-39(58)15-11-27-23(4)31-20-36-29(13-17-41(60)64-10-3)25(6)33(56-36)22-38-30(14-18-42(61)65-48-46(52)44(50)43(49)45(51)47(48)53)26(7)34(57-38)21-37-28(12-16-40(59)63-9-2)24(5)32(55-37)19-35(27)54-31;/h19-22H,8-18H2,1-7H3;/q-2;+2/b31-20-,32-19-,33-22-,34-21-,35-19-,36-20-,37-21-,38-22-;
InChIKeySNKRKPNZVFECIA-FFMYHAFKSA-N
MW1097.99 g/mol
LogP9.46
Rot. Bonds16

About ethyl 3-[7,17-bis(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethyl-12-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propyl]porphyrin-21,23-diid-2-yl]propanoate;platinum(2+)

ethyl 3-[7,17-bis(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethyl-12-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propyl]porphyrin-21,23-diid-2-yl]propanoate;platinum(2+) (PubChem CID 21129151) has the molecular formula C48H47F5N4O8Pt and a molecular weight of 1097.99 g/mol. Its IUPAC name is ethyl 3-[7,17-bis(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethyl-12-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propyl]porphyrin-21,23-diid-2-yl]propanoate;platinum(2+).

Molecular Properties

Compound Nameethyl 3-[7,17-bis(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethyl-12-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propyl]porphyrin-21,23-diid-2-yl]propanoate;platinum(2+)
PubChem CID21129151
Molecular FormulaC48H47F5N4O8Pt
Molecular Weight1097.99 g/mol
Exact Mass1097.30
IUPAC Nameethyl 3-[7,17-bis(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethyl-12-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propyl]porphyrin-21,23-diid-2-yl]propanoate;platinum(2+)
SMILESCCOC(=O)CCC1=C(C)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5CCC(=O)OCC)C(C)=C4CCC(=O)OCC)c(C)c3CCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.[Pt+2]
InChIInChI=1S/C48H47F5N4O8.Pt/c1-8-62-39(58)15-11-27-23(4)31-20-36-29(13-17-41(60)64-10-3)25(6)33(56-36)22-38-30(14-18-42(61)65-48-46(52)44(50)43(49)45(51)47(48)53)26(7)34(57-38)21-37-28(12-16-40(59)63-9-2)24(5)32(55-37)19-35(27)54-31;/h19-22H,8-18H2,1-7H3;/q-2;+2/b31-20-,32-19-,33-22-,34-21-,35-19-,36-20-,37-21-,38-22-;
InChIKeySNKRKPNZVFECIA-FFMYHAFKSA-N
XLogP9.46
TPSA159.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001097.99
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze ethyl 3-[7,17-bis(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethyl-12-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propyl]porphyrin-21,23-diid-2-yl]propanoate;platinum(2+) with MolForge

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Related Compounds

palladium(2+);3-[7,12,17-tris(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid
CID 21129145
copper methyl 3-[8,13,17-tris(3-methoxy-3-oxopropyl)-3,7,12,18-tetramethylporphyrin-21,23-diid-2-yl]propanoate
CID 636312
3-methylbutyl 3-[3,8,13,18-tetramethyl-12,17-bis[3-(3-methylbutoxy)-3-oxopropyl]-7-[3-oxo-3-[2-(2,3,4,5,6-pentafluorophenyl)ethoxy]propyl]porphyrin-21,23-diid-2-yl]propanoate;palladium(2+)
CID 21129123
iron(2+);3-[8,13,18-tris(2-carboxyethyl)-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid
CID 4631008
ethyl 3-[7-[3-[2-(4-aminophenyl)ethylamino]-3-oxopropyl]-12,17-bis(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoate;ethyl 3-[8-[3-[2-(4-aminophenyl)ethylamino]-3-oxopropyl]-12,18-bis(3-ethoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate;methane;bis(palladium(2+))
CID 158836844
zinc ethyl 3-[18-(3-ethoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate
CID 3777771
ethyl 3-[7-[3-[[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]-12,17-bis(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoate;palladium(2+)
CID 21129141
methyl 3-[7,12-diacetyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate;nickel(2+)
CID 3810402
methane;3-methylbutyl 3-[7-[3-[2-(4-aminophenyl)ethylamino]-3-oxopropyl]-3,8,13,18-tetramethyl-12,17-bis[3-(3-methylbutoxy)-3-oxopropyl]porphyrin-21,23-diid-2-yl]propanoate;bis(palladium(2+));3-[7,12,17-tris(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid
CID 158369611
copper methyl 3-[7,12-diethyl-15-(hydroxymethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate
CID 10259067
zinc methyl 3-[18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-8,13-bis(oxiran-2-ylmethyl)porphyrin-22,23-diid-2-yl]propanoate
CID 15970024
3-[18-(3-acetyloxypropyl)-7,12-diethyl-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propyl acetate;cobalt(2+)
CID 59921652

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[7,17-bis(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethyl-12-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propyl]porphyrin-21,23-diid-2-yl]propanoate;platinum(2+)?
The IUPAC name of ethyl 3-[7,17-bis(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethyl-12-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propyl]porphyrin-21,23-diid-2-yl]propanoate;platinum(2+) (CID 21129151) is ethyl 3-[7,17-bis(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethyl-12-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propyl]porphyrin-21,23-diid-2-yl]propanoate;platinum(2+).
What is the SMILES notation for ethyl 3-[7,17-bis(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethyl-12-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propyl]porphyrin-21,23-diid-2-yl]propanoate;platinum(2+)?
The canonical SMILES for ethyl 3-[7,17-bis(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethyl-12-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propyl]porphyrin-21,23-diid-2-yl]propanoate;platinum(2+) is CCOC(=O)CCC1=C(C)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5CCC(=O)OCC)C(C)=C4CCC(=O)OCC)c(C)c3CCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.[Pt+2].
What is the InChIKey of ethyl 3-[7,17-bis(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethyl-12-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propyl]porphyrin-21,23-diid-2-yl]propanoate;platinum(2+)?
The InChIKey is SNKRKPNZVFECIA-FFMYHAFKSA-N. The full InChI is InChI=1S/C48H47F5N4O8.Pt/c1-8-62-39(58)15-11-27-23(4)31-20-36-29(13-17-41(60)64-10-3)25(6)33(56-36)22-38-30(14-18-42(61)65-48-46(52)44(50)43(49)45(51)47(48)53)26(7)34(57-38)21-37-28(12-16-40(59)63-9-2)24(5)32(55-37)19-35(27)54-31;/h19-22H,8-18H2,1-7H3;/q-2;+2/b31-20-,32-19-,33-22-,34-21-,35-19-,36-20-,37-21-,38-22-;.
What are the key properties of ethyl 3-[7,17-bis(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethyl-12-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propyl]porphyrin-21,23-diid-2-yl]propanoate;platinum(2+)?
ethyl 3-[7,17-bis(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethyl-12-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propyl]porphyrin-21,23-diid-2-yl]propanoate;platinum(2+) has a molecular weight of 1097.99 g/mol, XLogP of 9.46, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[7,17-bis(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethyl-12-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propyl]porphyrin-21,23-diid-2-yl]propanoate;platinum(2+) is sourced from PubChem (CID 21129151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).