3-[3-[10,15,20-tris[3-(2,3-dihydroxypropoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propane-1,2-diol

C56H54N4O12 — CID 136746583

About 3-[3-[10,15,20-tris[3-(2,3-dihydroxypropoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propane-1,2-diol

3-[3-[10,15,20-tris[3-(2,3-dihydroxypropoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propane-1,2-diol (PubChem CID 136746583) has the molecular formula C56H54N4O12 and a molecular weight of 975.06 g/mol. Its IUPAC name is 3-[3-[10,15,20-tris[3-(2,3-dihydroxypropoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propane-1,2-diol.

Molecular Properties

• Compound Name: 3-[3-[10,15,20-tris[3-(2,3-dihydroxypropoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propane-1,2-diol
• PubChem CID: 136746583
• Molecular Formula: C56H54N4O12
• Molecular Weight: 975.06 g/mol
• Exact Mass: 974.37
• IUPAC Name: 3-[3-[10,15,20-tris[3-(2,3-dihydroxypropoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propane-1,2-diol
• SMILES: OCC(O)COc1cccc(-c2c3nc(c(-c4cccc(OCC(O)CO)c4)c4ccc([nH]4)c(-c4cccc(OCC(O)CO)c4)c4nc(c(-c5cccc(OCC(O)CO)c5)c5ccc2[nH]5)C=C4)C=C3)c1
• InChI: InChI=1S/C56H54N4O12/c61-25-37(65)29-69-41-9-1-5-33(21-41)53-45-13-15-47(57-45)54(34-6-2-10-42(22-34)70-30-38(66)26-62)49-17-19-51(59-49)56(36-8-4-12-44(24-36)72-32-40(68)28-64)52-20-18-50(60-52)55(48-16-14-46(53)58-48)35-7-3-11-43(23-35)71-31-39(67)27-63/h1-24,37-40,57,60-68H,25-32H2/b53-45-,53-46-,54-47-,54-49-,55-48-,55-50-,56-51-,56-52-
• InChIKey: YVAOGPGEDBECNU-YFLSTINXSA-N
• XLogP: 6.25
• TPSA: 256.12 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	975.06
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 3-[3-[10,15,20-tris[3-(2,3-dihydroxypropoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propane-1,2-diol?

The IUPAC name of 3-[3-[10,15,20-tris[3-(2,3-dihydroxypropoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propane-1,2-diol (CID 136746583) is 3-[3-[10,15,20-tris[3-(2,3-dihydroxypropoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propane-1,2-diol.

What is the SMILES notation for 3-[3-[10,15,20-tris[3-(2,3-dihydroxypropoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propane-1,2-diol?

The canonical SMILES for 3-[3-[10,15,20-tris[3-(2,3-dihydroxypropoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propane-1,2-diol is OCC(O)COc1cccc(-c2c3nc(c(-c4cccc(OCC(O)CO)c4)c4ccc([nH]4)c(-c4cccc(OCC(O)CO)c4)c4nc(c(-c5cccc(OCC(O)CO)c5)c5ccc2[nH]5)C=C4)C=C3)c1.

What is the InChIKey of 3-[3-[10,15,20-tris[3-(2,3-dihydroxypropoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propane-1,2-diol?

The InChIKey is YVAOGPGEDBECNU-YFLSTINXSA-N. The full InChI is InChI=1S/C56H54N4O12/c61-25-37(65)29-69-41-9-1-5-33(21-41)53-45-13-15-47(57-45)54(34-6-2-10-42(22-34)70-30-38(66)26-62)49-17-19-51(59-49)56(36-8-4-12-44(24-36)72-32-40(68)28-64)52-20-18-50(60-52)55(48-16-14-46(53)58-48)35-7-3-11-43(23-35)71-31-39(67)27-63/h1-24,37-40,57,60-68H,25-32H2/b53-45-,53-46-,54-47-,54-49-,55-48-,55-50-,56-51-,56-52-.

What are the key properties of 3-[3-[10,15,20-tris[3-(2,3-dihydroxypropoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propane-1,2-diol?

3-[3-[10,15,20-tris[3-(2,3-dihydroxypropoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propane-1,2-diol has a molecular weight of 975.06 g/mol, XLogP of 6.25, 20 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[10,15,20-tris[3-(2,3-dihydroxypropoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propane-1,2-diol is sourced from PubChem (CID 136746583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).