ruthenium(3+);3-[8,12,18-tris(2-carboxyethyl)-3,7,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid

C36H38N4O8Ru+3 — CID 11422811

About ruthenium(3+);3-[8,12,18-tris(2-carboxyethyl)-3,7,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid

ruthenium(3+);3-[8,12,18-tris(2-carboxyethyl)-3,7,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid (PubChem CID 11422811) has the molecular formula C36H38N4O8Ru+3 and a molecular weight of 755.79 g/mol. Its IUPAC name is ruthenium(3+);3-[8,12,18-tris(2-carboxyethyl)-3,7,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: ruthenium(3+);3-[8,12,18-tris(2-carboxyethyl)-3,7,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid
• PubChem CID: 11422811
• Molecular Formula: C36H38N4O8Ru+3
• Molecular Weight: 755.79 g/mol
• Exact Mass: 756.17
• IUPAC Name: ruthenium(3+);3-[8,12,18-tris(2-carboxyethyl)-3,7,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid
• SMILES: CC1=C(CCC(=O)O)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(C)=C5CCC(=O)O)c(CCC(=O)O)c4C)c(C)c3CCC(=O)O.[Ru+3]
• InChI: InChI=1S/C36H38N4O8.Ru/c1-17-21(5-9-33(41)42)29-15-30-23(7-11-35(45)46)19(3)27(39-30)14-28-20(4)24(8-12-36(47)48)32(40-28)16-31-22(6-10-34(43)44)18(2)26(38-31)13-25(17)37-29;/h13-16,37-38H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48);/q;+3/b25-13-,26-13-,27-14-,28-14-,29-15-,30-15-,31-16-,32-16-
• InChIKey: RTSDMSXEEITONW-HMFWMICWSA-N
• XLogP: 6.55
• TPSA: 206.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	755.79
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ruthenium(3+);3-[8,12,18-tris(2-carboxyethyl)-3,7,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid?

The IUPAC name of ruthenium(3+);3-[8,12,18-tris(2-carboxyethyl)-3,7,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid (CID 11422811) is ruthenium(3+);3-[8,12,18-tris(2-carboxyethyl)-3,7,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid.

What is the SMILES notation for ruthenium(3+);3-[8,12,18-tris(2-carboxyethyl)-3,7,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid?

The canonical SMILES for ruthenium(3+);3-[8,12,18-tris(2-carboxyethyl)-3,7,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid is CC1=C(CCC(=O)O)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(C)=C5CCC(=O)O)c(CCC(=O)O)c4C)c(C)c3CCC(=O)O.[Ru+3].

What is the InChIKey of ruthenium(3+);3-[8,12,18-tris(2-carboxyethyl)-3,7,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid?

The InChIKey is RTSDMSXEEITONW-HMFWMICWSA-N. The full InChI is InChI=1S/C36H38N4O8.Ru/c1-17-21(5-9-33(41)42)29-15-30-23(7-11-35(45)46)19(3)27(39-30)14-28-20(4)24(8-12-36(47)48)32(40-28)16-31-22(6-10-34(43)44)18(2)26(38-31)13-25(17)37-29;/h13-16,37-38H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48);/q;+3/b25-13-,26-13-,27-14-,28-14-,29-15-,30-15-,31-16-,32-16-;.

What are the key properties of ruthenium(3+);3-[8,12,18-tris(2-carboxyethyl)-3,7,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid?

ruthenium(3+);3-[8,12,18-tris(2-carboxyethyl)-3,7,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid has a molecular weight of 755.79 g/mol, XLogP of 6.55, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ruthenium(3+);3-[8,12,18-tris(2-carboxyethyl)-3,7,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 11422811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).