3,7,18-tris(2-carboxyethyl)-13-ethyl-8,12,17-trimethyl-21,23-dihydroporphyrin-2-carboxylic acid

C35H36N4O8 — CID 71695831

IUPAC3,7,18-tris(2-carboxyethyl)-13-ethyl-8,12,17-trimethyl-21,23-dihydroporphyrin-2-carboxylic acid
SMILESCCc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)c(C(=O)O)c4CCC(=O)O)C(CCC(=O)O)=C3C
InChIInChI=1S/C35H36N4O8/c1-5-19-16(2)23-12-24-17(3)20(6-9-31(40)41)27(37-24)14-29-22(8-11-33(44)45)34(35(46)47)30(39-29)15-28-21(7-10-32(42)43)18(4)25(38-28)13-26(19)36-23/h12-15,36,39H,5-11H2,1-4H3,(H,40,41)(H,42,43)(H,44,45)(H,46,47)/b23-12-,24-12-,25-13-,26-13-,27-14-,28-15-,29-14-,30-15-
InChIKeyNDDYMIHSVLESGF-WTGCLDSASA-N
MW640.69 g/mol
LogP6.49
Rot. Bonds11

About 3,7,18-tris(2-carboxyethyl)-13-ethyl-8,12,17-trimethyl-21,23-dihydroporphyrin-2-carboxylic acid

3,7,18-tris(2-carboxyethyl)-13-ethyl-8,12,17-trimethyl-21,23-dihydroporphyrin-2-carboxylic acid (PubChem CID 71695831) has the molecular formula C35H36N4O8 and a molecular weight of 640.69 g/mol. Its IUPAC name is 3,7,18-tris(2-carboxyethyl)-13-ethyl-8,12,17-trimethyl-21,23-dihydroporphyrin-2-carboxylic acid.

Molecular Properties

Compound Name3,7,18-tris(2-carboxyethyl)-13-ethyl-8,12,17-trimethyl-21,23-dihydroporphyrin-2-carboxylic acid
PubChem CID71695831
Molecular FormulaC35H36N4O8
Molecular Weight640.69 g/mol
Exact Mass640.25
IUPAC Name3,7,18-tris(2-carboxyethyl)-13-ethyl-8,12,17-trimethyl-21,23-dihydroporphyrin-2-carboxylic acid
SMILESCCc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)c(C(=O)O)c4CCC(=O)O)C(CCC(=O)O)=C3C
InChIInChI=1S/C35H36N4O8/c1-5-19-16(2)23-12-24-17(3)20(6-9-31(40)41)27(37-24)14-29-22(8-11-33(44)45)34(35(46)47)30(39-29)15-28-21(7-10-32(42)43)18(4)25(38-28)13-26(19)36-23/h12-15,36,39H,5-11H2,1-4H3,(H,40,41)(H,42,43)(H,44,45)(H,46,47)/b23-12-,24-12-,25-13-,26-13-,27-14-,28-15-,29-14-,30-15-
InChIKeyNDDYMIHSVLESGF-WTGCLDSASA-N
XLogP6.49
TPSA206.56 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500640.69
LogP ≤ 56.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

18-(2-carboxyethyl)-8,12-diethyl-3,7,13,17-tetramethyl-21,22-dihydroporphyrin-2-carboxylic acid
CID 56842004
3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid;chromium(3+);trichloride
CID 173095258
ruthenium(3+);3-[8,12,18-tris(2-carboxyethyl)-3,7,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid
CID 11422811
3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoic acid
CID 137327305
3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,10,13,17-pentamethyl-21,22-dihydroporphyrin-2-yl]propanoic acid
CID 173127743
3-[8,13,18-tris(2-carboxyethyl)-12-(carboxymethyl)-3,7,17-trimethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride
CID 171395078
3-[13-[1-[1-[13,17-bis(2-carboxyethyl)-7-ethyl-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2-yl]ethylamino]ethyl]-18-(2-carboxyethyl)-8-ethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 11389186
3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17,21-pentamethyl-22H-porphyrin-2-yl]propanoic acid
CID 175667496
3-[18-(2-carboxyethyl)-13-ethenyl-8-ethyl-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid
CID 163674518
tris(3-[18-(2-carboxylatoethyl)-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate);bis(manganese(3+))
CID 173357328
3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-bis(2-sulfanylethyl)-21,24-dihydroporphyrin-2-yl]propanoic acid
CID 156620413
3-[18-(2-carboxylatoethyl)-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate;manganese(2+)
CID 10054601

Frequently Asked Questions

What is the IUPAC name of 3,7,18-tris(2-carboxyethyl)-13-ethyl-8,12,17-trimethyl-21,23-dihydroporphyrin-2-carboxylic acid?
The IUPAC name of 3,7,18-tris(2-carboxyethyl)-13-ethyl-8,12,17-trimethyl-21,23-dihydroporphyrin-2-carboxylic acid (CID 71695831) is 3,7,18-tris(2-carboxyethyl)-13-ethyl-8,12,17-trimethyl-21,23-dihydroporphyrin-2-carboxylic acid.
What is the SMILES notation for 3,7,18-tris(2-carboxyethyl)-13-ethyl-8,12,17-trimethyl-21,23-dihydroporphyrin-2-carboxylic acid?
The canonical SMILES for 3,7,18-tris(2-carboxyethyl)-13-ethyl-8,12,17-trimethyl-21,23-dihydroporphyrin-2-carboxylic acid is CCc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)c(C(=O)O)c4CCC(=O)O)C(CCC(=O)O)=C3C.
What is the InChIKey of 3,7,18-tris(2-carboxyethyl)-13-ethyl-8,12,17-trimethyl-21,23-dihydroporphyrin-2-carboxylic acid?
The InChIKey is NDDYMIHSVLESGF-WTGCLDSASA-N. The full InChI is InChI=1S/C35H36N4O8/c1-5-19-16(2)23-12-24-17(3)20(6-9-31(40)41)27(37-24)14-29-22(8-11-33(44)45)34(35(46)47)30(39-29)15-28-21(7-10-32(42)43)18(4)25(38-28)13-26(19)36-23/h12-15,36,39H,5-11H2,1-4H3,(H,40,41)(H,42,43)(H,44,45)(H,46,47)/b23-12-,24-12-,25-13-,26-13-,27-14-,28-15-,29-14-,30-15-.
What are the key properties of 3,7,18-tris(2-carboxyethyl)-13-ethyl-8,12,17-trimethyl-21,23-dihydroporphyrin-2-carboxylic acid?
3,7,18-tris(2-carboxyethyl)-13-ethyl-8,12,17-trimethyl-21,23-dihydroporphyrin-2-carboxylic acid has a molecular weight of 640.69 g/mol, XLogP of 6.49, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,18-tris(2-carboxyethyl)-13-ethyl-8,12,17-trimethyl-21,23-dihydroporphyrin-2-carboxylic acid is sourced from PubChem (CID 71695831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).