3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-5,10,15,20-tetrakis(2,4,6-trimethylphenyl)-22,24-dihydroporphyrin-2-yl]propanoic acid

C70H78N4O4 — CID 136832600

IUPAC3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-5,10,15,20-tetrakis(2,4,6-trimethylphenyl)-22,24-dihydroporphyrin-2-yl]propanoic acid
SMILESCCC1=C(C)c2nc1c(-c1c(C)cc(C)cc1C)c1[nH]c(c(CCC(=O)O)c1C)c(-c1c(C)cc(C)cc1C)c1nc(c(-c3c(C)cc(C)cc3C)c3[nH]c(c(CC)c3C)c2-c2c(C)cc(C)cc2C)C(C)=C1CCC(=O)O
InChIInChI=1S/C70H78N4O4/c1-19-49-45(15)63-59(55-37(7)25-33(3)26-38(55)8)65-47(17)51(21-23-53(75)76)69(73-65)62(58-43(13)31-36(6)32-44(58)14)70-52(22-24-54(77)78)48(18)66(74-70)61(57-41(11)29-35(5)30-42(57)12)68-50(20-2)46(16)64(72-68)60(67(49)71-63)56-39(9)27-34(4)28-40(56)10/h25-32,71,74H,19-24H2,1-18H3,(H,75,76)(H,77,78)/b63-59-,64-60-,65-59-,66-61-,67-60-,68-61-,69-62-,70-62-
InChIKeyZMJMWERPYVUUPL-VODUZWHHSA-N
MW1039.42 g/mol
LogP18.02
Rot. Bonds12

About 3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-5,10,15,20-tetrakis(2,4,6-trimethylphenyl)-22,24-dihydroporphyrin-2-yl]propanoic acid

3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-5,10,15,20-tetrakis(2,4,6-trimethylphenyl)-22,24-dihydroporphyrin-2-yl]propanoic acid (PubChem CID 136832600) has the molecular formula C70H78N4O4 and a molecular weight of 1039.42 g/mol. Its IUPAC name is 3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-5,10,15,20-tetrakis(2,4,6-trimethylphenyl)-22,24-dihydroporphyrin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-5,10,15,20-tetrakis(2,4,6-trimethylphenyl)-22,24-dihydroporphyrin-2-yl]propanoic acid
PubChem CID136832600
Molecular FormulaC70H78N4O4
Molecular Weight1039.42 g/mol
Exact Mass1038.60
IUPAC Name3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-5,10,15,20-tetrakis(2,4,6-trimethylphenyl)-22,24-dihydroporphyrin-2-yl]propanoic acid
SMILESCCC1=C(C)c2nc1c(-c1c(C)cc(C)cc1C)c1[nH]c(c(CCC(=O)O)c1C)c(-c1c(C)cc(C)cc1C)c1nc(c(-c3c(C)cc(C)cc3C)c3[nH]c(c(CC)c3C)c2-c2c(C)cc(C)cc2C)C(C)=C1CCC(=O)O
InChIInChI=1S/C70H78N4O4/c1-19-49-45(15)63-59(55-37(7)25-33(3)26-38(55)8)65-47(17)51(21-23-53(75)76)69(73-65)62(58-43(13)31-36(6)32-44(58)14)70-52(22-24-54(77)78)48(18)66(74-70)61(57-41(11)29-35(5)30-42(57)12)68-50(20-2)46(16)64(72-68)60(67(49)71-63)56-39(9)27-34(4)28-40(56)10/h25-32,71,74H,19-24H2,1-18H3,(H,75,76)(H,77,78)/b63-59-,64-60-,65-59-,66-61-,67-60-,68-61-,69-62-,70-62-
InChIKeyZMJMWERPYVUUPL-VODUZWHHSA-N
XLogP18.02
TPSA131.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001039.42
LogP ≤ 518.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-5,10,15,20-tetrakis(2,4,6-trimethylphenyl)-22,24-dihydroporphyrin-2-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-5,10,15,20-tetrakis(2,4,6-trimethylphenyl)-22,24-dihydroporphyrin-2-yl]propanoic acid?
The IUPAC name of 3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-5,10,15,20-tetrakis(2,4,6-trimethylphenyl)-22,24-dihydroporphyrin-2-yl]propanoic acid (CID 136832600) is 3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-5,10,15,20-tetrakis(2,4,6-trimethylphenyl)-22,24-dihydroporphyrin-2-yl]propanoic acid.
What is the SMILES notation for 3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-5,10,15,20-tetrakis(2,4,6-trimethylphenyl)-22,24-dihydroporphyrin-2-yl]propanoic acid?
The canonical SMILES for 3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-5,10,15,20-tetrakis(2,4,6-trimethylphenyl)-22,24-dihydroporphyrin-2-yl]propanoic acid is CCC1=C(C)c2nc1c(-c1c(C)cc(C)cc1C)c1[nH]c(c(CCC(=O)O)c1C)c(-c1c(C)cc(C)cc1C)c1nc(c(-c3c(C)cc(C)cc3C)c3[nH]c(c(CC)c3C)c2-c2c(C)cc(C)cc2C)C(C)=C1CCC(=O)O.
What is the InChIKey of 3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-5,10,15,20-tetrakis(2,4,6-trimethylphenyl)-22,24-dihydroporphyrin-2-yl]propanoic acid?
The InChIKey is ZMJMWERPYVUUPL-VODUZWHHSA-N. The full InChI is InChI=1S/C70H78N4O4/c1-19-49-45(15)63-59(55-37(7)25-33(3)26-38(55)8)65-47(17)51(21-23-53(75)76)69(73-65)62(58-43(13)31-36(6)32-44(58)14)70-52(22-24-54(77)78)48(18)66(74-70)61(57-41(11)29-35(5)30-42(57)12)68-50(20-2)46(16)64(72-68)60(67(49)71-63)56-39(9)27-34(4)28-40(56)10/h25-32,71,74H,19-24H2,1-18H3,(H,75,76)(H,77,78)/b63-59-,64-60-,65-59-,66-61-,67-60-,68-61-,69-62-,70-62-.
What are the key properties of 3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-5,10,15,20-tetrakis(2,4,6-trimethylphenyl)-22,24-dihydroporphyrin-2-yl]propanoic acid?
3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-5,10,15,20-tetrakis(2,4,6-trimethylphenyl)-22,24-dihydroporphyrin-2-yl]propanoic acid has a molecular weight of 1039.42 g/mol, XLogP of 18.02, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-5,10,15,20-tetrakis(2,4,6-trimethylphenyl)-22,24-dihydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 136832600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).