4-[10,15,20-tris(3-hydroxyphenyl)-2,3,22,24-tetrahydroporphyrin-5-yl]benzoic acid

C45H32N4O5 — CID 135922391

IUPAC4-[10,15,20-tris(3-hydroxyphenyl)-2,3,22,24-tetrahydroporphyrin-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4nc(c(-c5cccc(O)c5)c5ccc2[nH]5)C=C4)CC3)cc1
InChIInChI=1S/C45H32N4O5/c50-30-7-1-4-27(22-30)42-35-16-14-33(46-35)41(25-10-12-26(13-11-25)45(53)54)34-15-17-36(47-34)43(28-5-2-8-31(51)23-28)38-19-21-40(49-38)44(39-20-18-37(42)48-39)29-6-3-9-32(52)24-29/h1-14,16,18-24,46,49-52H,15,17H2,(H,53,54)/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
InChIKeyQYGZSHOPZKQLOD-LWQDQPMZSA-N
MW708.77 g/mol
LogP9.75
Rot. Bonds5

About 4-[10,15,20-tris(3-hydroxyphenyl)-2,3,22,24-tetrahydroporphyrin-5-yl]benzoic acid

4-[10,15,20-tris(3-hydroxyphenyl)-2,3,22,24-tetrahydroporphyrin-5-yl]benzoic acid (PubChem CID 135922391) has the molecular formula C45H32N4O5 and a molecular weight of 708.77 g/mol. Its IUPAC name is 4-[10,15,20-tris(3-hydroxyphenyl)-2,3,22,24-tetrahydroporphyrin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[10,15,20-tris(3-hydroxyphenyl)-2,3,22,24-tetrahydroporphyrin-5-yl]benzoic acid
PubChem CID135922391
Molecular FormulaC45H32N4O5
Molecular Weight708.77 g/mol
Exact Mass708.24
IUPAC Name4-[10,15,20-tris(3-hydroxyphenyl)-2,3,22,24-tetrahydroporphyrin-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4nc(c(-c5cccc(O)c5)c5ccc2[nH]5)C=C4)CC3)cc1
InChIInChI=1S/C45H32N4O5/c50-30-7-1-4-27(22-30)42-35-16-14-33(46-35)41(25-10-12-26(13-11-25)45(53)54)34-15-17-36(47-34)43(28-5-2-8-31(51)23-28)38-19-21-40(49-38)44(39-20-18-37(42)48-39)29-6-3-9-32(52)24-29/h1-14,16,18-24,46,49-52H,15,17H2,(H,53,54)/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
InChIKeyQYGZSHOPZKQLOD-LWQDQPMZSA-N
XLogP9.75
TPSA155.35 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500708.77
LogP ≤ 59.75
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(3-hydroxyphenyl)-2,3,22,24-tetrahydroporphyrin-5-yl]benzoic acid?
The IUPAC name of 4-[10,15,20-tris(3-hydroxyphenyl)-2,3,22,24-tetrahydroporphyrin-5-yl]benzoic acid (CID 135922391) is 4-[10,15,20-tris(3-hydroxyphenyl)-2,3,22,24-tetrahydroporphyrin-5-yl]benzoic acid.
What is the SMILES notation for 4-[10,15,20-tris(3-hydroxyphenyl)-2,3,22,24-tetrahydroporphyrin-5-yl]benzoic acid?
The canonical SMILES for 4-[10,15,20-tris(3-hydroxyphenyl)-2,3,22,24-tetrahydroporphyrin-5-yl]benzoic acid is O=C(O)c1ccc(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4nc(c(-c5cccc(O)c5)c5ccc2[nH]5)C=C4)CC3)cc1.
What is the InChIKey of 4-[10,15,20-tris(3-hydroxyphenyl)-2,3,22,24-tetrahydroporphyrin-5-yl]benzoic acid?
The InChIKey is QYGZSHOPZKQLOD-LWQDQPMZSA-N. The full InChI is InChI=1S/C45H32N4O5/c50-30-7-1-4-27(22-30)42-35-16-14-33(46-35)41(25-10-12-26(13-11-25)45(53)54)34-15-17-36(47-34)43(28-5-2-8-31(51)23-28)38-19-21-40(49-38)44(39-20-18-37(42)48-39)29-6-3-9-32(52)24-29/h1-14,16,18-24,46,49-52H,15,17H2,(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(3-hydroxyphenyl)-2,3,22,24-tetrahydroporphyrin-5-yl]benzoic acid?
4-[10,15,20-tris(3-hydroxyphenyl)-2,3,22,24-tetrahydroporphyrin-5-yl]benzoic acid has a molecular weight of 708.77 g/mol, XLogP of 9.75, 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(3-hydroxyphenyl)-2,3,22,24-tetrahydroporphyrin-5-yl]benzoic acid is sourced from PubChem (CID 135922391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).