5-[10,15,20-tris(3,5-dicarboxylatophenyl)porphyrin-22,24-diid-5-yl]benzene-1,3-dicarboxylate

C52H20N4O16-10 — CID 86572598

IUPAC5-[10,15,20-tris(3,5-dicarboxylatophenyl)porphyrin-22,24-diid-5-yl]benzene-1,3-dicarboxylate
SMILESO=C([O-])c1cc(C(=O)[O-])cc(-c2c3nc(c(-c4cc(C(=O)[O-])cc(C(=O)[O-])c4)c4ccc([n-]4)c(-c4cc(C(=O)[O-])cc(C(=O)[O-])c4)c4nc(c(-c5cc(C(=O)[O-])cc(C(=O)[O-])c5)c5ccc2[n-]5)C=C4)C=C3)c1
InChIInChI=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/h1-20H,(H10,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72)/p-10/b41-33-,41-35-,42-34-,42-36-,43-37-,43-39-,44-38-,44-40-
InChIKeyGGQFZXHFPHZHOX-JAAFTSFNSA-D
MW956.74 g/mol
LogP-2.51
Rot. Bonds12

About 5-[10,15,20-tris(3,5-dicarboxylatophenyl)porphyrin-22,24-diid-5-yl]benzene-1,3-dicarboxylate

5-[10,15,20-tris(3,5-dicarboxylatophenyl)porphyrin-22,24-diid-5-yl]benzene-1,3-dicarboxylate (PubChem CID 86572598) has the molecular formula C52H20N4O16-10 and a molecular weight of 956.74 g/mol. Its IUPAC name is 5-[10,15,20-tris(3,5-dicarboxylatophenyl)porphyrin-22,24-diid-5-yl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name5-[10,15,20-tris(3,5-dicarboxylatophenyl)porphyrin-22,24-diid-5-yl]benzene-1,3-dicarboxylate
PubChem CID86572598
Molecular FormulaC52H20N4O16-10
Molecular Weight956.74 g/mol
Exact Mass956.09
IUPAC Name5-[10,15,20-tris(3,5-dicarboxylatophenyl)porphyrin-22,24-diid-5-yl]benzene-1,3-dicarboxylate
SMILESO=C([O-])c1cc(C(=O)[O-])cc(-c2c3nc(c(-c4cc(C(=O)[O-])cc(C(=O)[O-])c4)c4ccc([n-]4)c(-c4cc(C(=O)[O-])cc(C(=O)[O-])c4)c4nc(c(-c5cc(C(=O)[O-])cc(C(=O)[O-])c5)c5ccc2[n-]5)C=C4)C=C3)c1
InChIInChI=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/h1-20H,(H10,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72)/p-10/b41-33-,41-35-,42-34-,42-36-,43-37-,43-39-,44-38-,44-40-
InChIKeyGGQFZXHFPHZHOX-JAAFTSFNSA-D
XLogP-2.51
TPSA375.02 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.74
LogP ≤ 5-2.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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Frequently Asked Questions

What is the IUPAC name of 5-[10,15,20-tris(3,5-dicarboxylatophenyl)porphyrin-22,24-diid-5-yl]benzene-1,3-dicarboxylate?
The IUPAC name of 5-[10,15,20-tris(3,5-dicarboxylatophenyl)porphyrin-22,24-diid-5-yl]benzene-1,3-dicarboxylate (CID 86572598) is 5-[10,15,20-tris(3,5-dicarboxylatophenyl)porphyrin-22,24-diid-5-yl]benzene-1,3-dicarboxylate.
What is the SMILES notation for 5-[10,15,20-tris(3,5-dicarboxylatophenyl)porphyrin-22,24-diid-5-yl]benzene-1,3-dicarboxylate?
The canonical SMILES for 5-[10,15,20-tris(3,5-dicarboxylatophenyl)porphyrin-22,24-diid-5-yl]benzene-1,3-dicarboxylate is O=C([O-])c1cc(C(=O)[O-])cc(-c2c3nc(c(-c4cc(C(=O)[O-])cc(C(=O)[O-])c4)c4ccc([n-]4)c(-c4cc(C(=O)[O-])cc(C(=O)[O-])c4)c4nc(c(-c5cc(C(=O)[O-])cc(C(=O)[O-])c5)c5ccc2[n-]5)C=C4)C=C3)c1.
What is the InChIKey of 5-[10,15,20-tris(3,5-dicarboxylatophenyl)porphyrin-22,24-diid-5-yl]benzene-1,3-dicarboxylate?
The InChIKey is GGQFZXHFPHZHOX-JAAFTSFNSA-D. 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/h1-20H,(H10,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72)/p-10/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-dicarboxylatophenyl)porphyrin-22,24-diid-5-yl]benzene-1,3-dicarboxylate?
5-[10,15,20-tris(3,5-dicarboxylatophenyl)porphyrin-22,24-diid-5-yl]benzene-1,3-dicarboxylate has a molecular weight of 956.74 g/mol, XLogP of -2.51, 12 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[10,15,20-tris(3,5-dicarboxylatophenyl)porphyrin-22,24-diid-5-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 86572598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).