2-[10-(2-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid

C34H22N4O4 — CID 175941388

IUPAC2-[10-(2-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1c2nc(c(-c3ccccc3C(=O)O)c3ccc(cc4nc(cc5ccc1[nH]5)C=C4)[nH]3)C=C2
InChIInChI=1S/C34H22N4O4/c39-33(40)25-7-3-1-5-23(25)31-27-13-11-21(36-27)17-19-9-10-20(35-19)18-22-12-14-28(37-22)32(30-16-15-29(31)38-30)24-6-2-4-8-26(24)34(41)42/h1-18,36-37H,(H,39,40)(H,41,42)/b19-17-,20-18-,21-17-,22-18-,31-27-,31-29-,32-28-,32-30-
InChIKeyUXTLDEVPBSDQKP-IMVWINNQSA-N
MW550.57 g/mol
LogP7.39
Rot. Bonds4

About 2-[10-(2-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid

2-[10-(2-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid (PubChem CID 175941388) has the molecular formula C34H22N4O4 and a molecular weight of 550.57 g/mol. Its IUPAC name is 2-[10-(2-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid.

Molecular Properties

Compound Name2-[10-(2-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
PubChem CID175941388
Molecular FormulaC34H22N4O4
Molecular Weight550.57 g/mol
Exact Mass550.16
IUPAC Name2-[10-(2-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1c2nc(c(-c3ccccc3C(=O)O)c3ccc(cc4nc(cc5ccc1[nH]5)C=C4)[nH]3)C=C2
InChIInChI=1S/C34H22N4O4/c39-33(40)25-7-3-1-5-23(25)31-27-13-11-21(36-27)17-19-9-10-20(35-19)18-22-12-14-28(37-22)32(30-16-15-29(31)38-30)24-6-2-4-8-26(24)34(41)42/h1-18,36-37H,(H,39,40)(H,41,42)/b19-17-,20-18-,21-17-,22-18-,31-27-,31-29-,32-28-,32-30-
InChIKeyUXTLDEVPBSDQKP-IMVWINNQSA-N
XLogP7.39
TPSA131.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.57
LogP ≤ 57.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

nickel;2-[10,15,20-tris(2-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 158282965
titanium;2-[10,15,20-tris(2-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 157132426
copper;2-(21,22-dihydroporphyrin-2-yl)benzoic acid
CID 175295592
2-(10-phenyl-21,23-dihydroporphyrin-5-yl)aniline
CID 141332732
10-[4-(7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(15),2,4,6,8(17),9,11,13-octaen-2-yl)phenyl]-5,15-diphenyl-21,23-dihydroporphyrin
CID 101442381
2-[10-(2-aminophenyl)-15-phenyl-21,23-dihydroporphyrin-5-yl]aniline
CID 141332730
5-[8-(21,23-dihydroporphyrin-5-yl)biphenylen-1-yl]-21,23-dihydroporphyrin
CID 137270214
ethyl 2-[15-(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 136868307
2-[10,15,20-tris(2,6-dicarboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzene-1,3-dicarboxylic acid
CID 87763868
2-(21,23-dihydroporphyrin-2-yl)benzene-1,3,5-tricarboxylic acid
CID 175082920
5-benzo[a]anthracen-1-yl-21,23-dihydroporphyrin;cobalt
CID 159060149
copper;10,20-diphenyl-21,22-dihydroporphyrin
CID 175704794

Frequently Asked Questions

What is the IUPAC name of 2-[10-(2-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
The IUPAC name of 2-[10-(2-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid (CID 175941388) is 2-[10-(2-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid.
What is the SMILES notation for 2-[10-(2-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
The canonical SMILES for 2-[10-(2-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid is O=C(O)c1ccccc1-c1c2nc(c(-c3ccccc3C(=O)O)c3ccc(cc4nc(cc5ccc1[nH]5)C=C4)[nH]3)C=C2.
What is the InChIKey of 2-[10-(2-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
The InChIKey is UXTLDEVPBSDQKP-IMVWINNQSA-N. The full InChI is InChI=1S/C34H22N4O4/c39-33(40)25-7-3-1-5-23(25)31-27-13-11-21(36-27)17-19-9-10-20(35-19)18-22-12-14-28(37-22)32(30-16-15-29(31)38-30)24-6-2-4-8-26(24)34(41)42/h1-18,36-37H,(H,39,40)(H,41,42)/b19-17-,20-18-,21-17-,22-18-,31-27-,31-29-,32-28-,32-30-.
What are the key properties of 2-[10-(2-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
2-[10-(2-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid has a molecular weight of 550.57 g/mol, XLogP of 7.39, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(2-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid is sourced from PubChem (CID 175941388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).