4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid

C45H30N4O5 — CID 155142418

IUPAC4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2c3nc(c(-c4ccc(O)cc4)c4ccc([nH]4)c(-c4ccc(O)cc4)c4nc(c(-c5ccc(O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C45H30N4O5/c50-30-11-5-26(6-12-30)42-35-19-17-33(46-35)41(25-1-3-29(4-2-25)45(53)54)34-18-20-36(47-34)43(27-7-13-31(51)14-8-27)38-22-24-40(49-38)44(39-23-21-37(42)48-39)28-9-15-32(52)16-10-28/h1-24,46,49-52H,(H,53,54)/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
InChIKeyARBCOEGGXQFIHG-LWQDQPMZSA-N
MW706.76 g/mol
LogP10.14
Rot. Bonds5

About 4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid

4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid (PubChem CID 155142418) has the molecular formula C45H30N4O5 and a molecular weight of 706.76 g/mol. Its IUPAC name is 4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
PubChem CID155142418
Molecular FormulaC45H30N4O5
Molecular Weight706.76 g/mol
Exact Mass706.22
IUPAC Name4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2c3nc(c(-c4ccc(O)cc4)c4ccc([nH]4)c(-c4ccc(O)cc4)c4nc(c(-c5ccc(O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C45H30N4O5/c50-30-11-5-26(6-12-30)42-35-19-17-33(46-35)41(25-1-3-29(4-2-25)45(53)54)34-18-20-36(47-34)43(27-7-13-31(51)14-8-27)38-22-24-40(49-38)44(39-23-21-37(42)48-39)28-9-15-32(52)16-10-28/h1-24,46,49-52H,(H,53,54)/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
InChIKeyARBCOEGGXQFIHG-LWQDQPMZSA-N
XLogP10.14
TPSA155.35 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500706.76
LogP ≤ 510.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
The IUPAC name of 4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid (CID 155142418) is 4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid.
What is the SMILES notation for 4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
The canonical SMILES for 4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid is O=C(O)c1ccc(-c2c3nc(c(-c4ccc(O)cc4)c4ccc([nH]4)c(-c4ccc(O)cc4)c4nc(c(-c5ccc(O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
The InChIKey is ARBCOEGGXQFIHG-LWQDQPMZSA-N. The full InChI is InChI=1S/C45H30N4O5/c50-30-11-5-26(6-12-30)42-35-19-17-33(46-35)41(25-1-3-29(4-2-25)45(53)54)34-18-20-36(47-34)43(27-7-13-31(51)14-8-27)38-22-24-40(49-38)44(39-23-21-37(42)48-39)28-9-15-32(52)16-10-28/h1-24,46,49-52H,(H,53,54)/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-.
What are the key properties of 4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid has a molecular weight of 706.76 g/mol, XLogP of 10.14, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid is sourced from PubChem (CID 155142418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).