5-[10,15,20-tris(3,5-dicarboxyphenyl)-21,24-dihydroporphyrin-5-yl]benzene-1,3-dicarboxylic acid

C52H30N4O16 — CID 170920505

About 5-[10,15,20-tris(3,5-dicarboxyphenyl)-21,24-dihydroporphyrin-5-yl]benzene-1,3-dicarboxylic acid

5-[10,15,20-tris(3,5-dicarboxyphenyl)-21,24-dihydroporphyrin-5-yl]benzene-1,3-dicarboxylic acid (PubChem CID 170920505) has the molecular formula C52H30N4O16 and a molecular weight of 966.82 g/mol. Its IUPAC name is 5-[10,15,20-tris(3,5-dicarboxyphenyl)-21,24-dihydroporphyrin-5-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-[10,15,20-tris(3,5-dicarboxyphenyl)-21,24-dihydroporphyrin-5-yl]benzene-1,3-dicarboxylic acid
• PubChem CID: 170920505
• Molecular Formula: C52H30N4O16
• Molecular Weight: 966.82 g/mol
• Exact Mass: 966.17
• IUPAC Name: 5-[10,15,20-tris(3,5-dicarboxyphenyl)-21,24-dihydroporphyrin-5-yl]benzene-1,3-dicarboxylic acid
• SMILES: O=C(O)c1cc(C(=O)O)cc(-c2c3nc(c(-c4cc(C(=O)O)cc(C(=O)O)c4)c4ccc([nH]4)c(-c4cc(C(=O)O)cc(C(=O)O)c4)c4ccc([nH]4)c(-c4cc(C(=O)O)cc(C(=O)O)c4)c4nc2C=C4)C=C3)c1
• InChI: InChI=1S/C52H30N4O16/c57-45(58)25-9-21(10-26(17-25)46(59)60)41-33-1-2-34(53-33)42(22-11-27(47(61)62)18-28(12-22)48(63)64)36-5-6-38(55-36)44(24-15-31(51(69)70)20-32(16-24)52(71)72)40-8-7-39(56-40)43(37-4-3-35(41)54-37)23-13-29(49(65)66)19-30(14-23)50(67)68/h1-20,53-54H,(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)/b41-33-,41-35-,42-34-,42-36-,43-37-,43-39-,44-38-,44-40-
• InChIKey: VJNDKBUXKDVJNR-JAAFTSFNSA-N
• XLogP: 8.91
• TPSA: 355.76 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	966.82
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[10,15,20-tris(3,5-dicarboxyphenyl)-21,24-dihydroporphyrin-5-yl]benzene-1,3-dicarboxylic acid?

The IUPAC name of 5-[10,15,20-tris(3,5-dicarboxyphenyl)-21,24-dihydroporphyrin-5-yl]benzene-1,3-dicarboxylic acid (CID 170920505) is 5-[10,15,20-tris(3,5-dicarboxyphenyl)-21,24-dihydroporphyrin-5-yl]benzene-1,3-dicarboxylic acid.

What is the SMILES notation for 5-[10,15,20-tris(3,5-dicarboxyphenyl)-21,24-dihydroporphyrin-5-yl]benzene-1,3-dicarboxylic acid?

The canonical SMILES for 5-[10,15,20-tris(3,5-dicarboxyphenyl)-21,24-dihydroporphyrin-5-yl]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(C(=O)O)cc(-c2c3nc(c(-c4cc(C(=O)O)cc(C(=O)O)c4)c4ccc([nH]4)c(-c4cc(C(=O)O)cc(C(=O)O)c4)c4ccc([nH]4)c(-c4cc(C(=O)O)cc(C(=O)O)c4)c4nc2C=C4)C=C3)c1.

What is the InChIKey of 5-[10,15,20-tris(3,5-dicarboxyphenyl)-21,24-dihydroporphyrin-5-yl]benzene-1,3-dicarboxylic acid?

The InChIKey is VJNDKBUXKDVJNR-JAAFTSFNSA-N. The full InChI is InChI=1S/C52H30N4O16/c57-45(58)25-9-21(10-26(17-25)46(59)60)41-33-1-2-34(53-33)42(22-11-27(47(61)62)18-28(12-22)48(63)64)36-5-6-38(55-36)44(24-15-31(51(69)70)20-32(16-24)52(71)72)40-8-7-39(56-40)43(37-4-3-35(41)54-37)23-13-29(49(65)66)19-30(14-23)50(67)68/h1-20,53-54H,(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)/b41-33-,41-35-,42-34-,42-36-,43-37-,43-39-,44-38-,44-40-.

What are the key properties of 5-[10,15,20-tris(3,5-dicarboxyphenyl)-21,24-dihydroporphyrin-5-yl]benzene-1,3-dicarboxylic acid?

5-[10,15,20-tris(3,5-dicarboxyphenyl)-21,24-dihydroporphyrin-5-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 966.82 g/mol, XLogP of 8.91, 12 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[10,15,20-tris(3,5-dicarboxyphenyl)-21,24-dihydroporphyrin-5-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 170920505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).