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

C44H28N6O4 — CID 137326579

IUPAC4-[10-(4-carboxyphenyl)-15,20-dipyridin-4-yl-21,23-dihydroporphyrin-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)O)cc4)c4ccc([nH]4)c(-c4ccncc4)c4nc(c(-c5ccncc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C44H28N6O4/c51-43(52)29-5-1-25(2-6-29)39-31-9-10-32(47-31)40(26-3-7-30(8-4-26)44(53)54)34-12-14-36(49-34)42(28-19-23-46-24-20-28)38-16-15-37(50-38)41(27-17-21-45-22-18-27)35-13-11-33(39)48-35/h1-24,48-49H,(H,51,52)(H,53,54)/b39-31-,39-33-,40-32-,40-34-,41-35-,41-37-,42-36-,42-38-
InChIKeyFTMNHZALMXVMQW-XGGOTWSRSA-N
MW704.75 g/mol
LogP9.51
Rot. Bonds6

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

4-[10-(4-carboxyphenyl)-15,20-dipyridin-4-yl-21,23-dihydroporphyrin-5-yl]benzoic acid (PubChem CID 137326579) has the molecular formula C44H28N6O4 and a molecular weight of 704.75 g/mol. Its IUPAC name is 4-[10-(4-carboxyphenyl)-15,20-dipyridin-4-yl-21,23-dihydroporphyrin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[10-(4-carboxyphenyl)-15,20-dipyridin-4-yl-21,23-dihydroporphyrin-5-yl]benzoic acid
PubChem CID137326579
Molecular FormulaC44H28N6O4
Molecular Weight704.75 g/mol
Exact Mass704.22
IUPAC Name4-[10-(4-carboxyphenyl)-15,20-dipyridin-4-yl-21,23-dihydroporphyrin-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)O)cc4)c4ccc([nH]4)c(-c4ccncc4)c4nc(c(-c5ccncc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C44H28N6O4/c51-43(52)29-5-1-25(2-6-29)39-31-9-10-32(47-31)40(26-3-7-30(8-4-26)44(53)54)34-12-14-36(49-34)42(28-19-23-46-24-20-28)38-16-15-37(50-38)41(27-17-21-45-22-18-27)35-13-11-33(39)48-35/h1-24,48-49H,(H,51,52)(H,53,54)/b39-31-,39-33-,40-32-,40-34-,41-35-,41-37-,42-36-,42-38-
InChIKeyFTMNHZALMXVMQW-XGGOTWSRSA-N
XLogP9.51
TPSA157.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.75
LogP ≤ 59.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[10-(4-carboxyphenyl)-15,20-dipyridin-4-yl-21,23-dihydroporphyrin-5-yl]benzoic acid?
The IUPAC name of 4-[10-(4-carboxyphenyl)-15,20-dipyridin-4-yl-21,23-dihydroporphyrin-5-yl]benzoic acid (CID 137326579) is 4-[10-(4-carboxyphenyl)-15,20-dipyridin-4-yl-21,23-dihydroporphyrin-5-yl]benzoic acid.
What is the SMILES notation for 4-[10-(4-carboxyphenyl)-15,20-dipyridin-4-yl-21,23-dihydroporphyrin-5-yl]benzoic acid?
The canonical SMILES for 4-[10-(4-carboxyphenyl)-15,20-dipyridin-4-yl-21,23-dihydroporphyrin-5-yl]benzoic acid is O=C(O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)O)cc4)c4ccc([nH]4)c(-c4ccncc4)c4nc(c(-c5ccncc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 4-[10-(4-carboxyphenyl)-15,20-dipyridin-4-yl-21,23-dihydroporphyrin-5-yl]benzoic acid?
The InChIKey is FTMNHZALMXVMQW-XGGOTWSRSA-N. The full InChI is InChI=1S/C44H28N6O4/c51-43(52)29-5-1-25(2-6-29)39-31-9-10-32(47-31)40(26-3-7-30(8-4-26)44(53)54)34-12-14-36(49-34)42(28-19-23-46-24-20-28)38-16-15-37(50-38)41(27-17-21-45-22-18-27)35-13-11-33(39)48-35/h1-24,48-49H,(H,51,52)(H,53,54)/b39-31-,39-33-,40-32-,40-34-,41-35-,41-37-,42-36-,42-38-.
What are the key properties of 4-[10-(4-carboxyphenyl)-15,20-dipyridin-4-yl-21,23-dihydroporphyrin-5-yl]benzoic acid?
4-[10-(4-carboxyphenyl)-15,20-dipyridin-4-yl-21,23-dihydroporphyrin-5-yl]benzoic acid has a molecular weight of 704.75 g/mol, XLogP of 9.51, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-(4-carboxyphenyl)-15,20-dipyridin-4-yl-21,23-dihydroporphyrin-5-yl]benzoic acid is sourced from PubChem (CID 137326579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).