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

C46H30N4O6 — CID 171713977

IUPAC4-[10-(4-carboxyphenyl)-15,20-bis(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(O)cc4)c4nc(c(-c5ccc(O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C46H30N4O6/c51-31-13-9-27(10-14-31)43-37-21-19-35(48-37)41(25-1-5-29(6-2-25)45(53)54)33-17-18-34(47-33)42(26-3-7-30(8-4-26)46(55)56)36-20-22-38(49-36)44(40-24-23-39(43)50-40)28-11-15-32(52)16-12-28/h1-24,48-49,51-52H,(H,53,54)(H,55,56)/b41-33-,41-35-,42-34-,42-36-,43-37-,43-39-,44-38-,44-40-
InChIKeyKXDARVMYACQODE-JAAFTSFNSA-N
MW734.77 g/mol
LogP10.13
Rot. Bonds6

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

4-[10-(4-carboxyphenyl)-15,20-bis(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid (PubChem CID 171713977) has the molecular formula C46H30N4O6 and a molecular weight of 734.77 g/mol. Its IUPAC name is 4-[10-(4-carboxyphenyl)-15,20-bis(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[10-(4-carboxyphenyl)-15,20-bis(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
PubChem CID171713977
Molecular FormulaC46H30N4O6
Molecular Weight734.77 g/mol
Exact Mass734.22
IUPAC Name4-[10-(4-carboxyphenyl)-15,20-bis(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(O)cc4)c4nc(c(-c5ccc(O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C46H30N4O6/c51-31-13-9-27(10-14-31)43-37-21-19-35(48-37)41(25-1-5-29(6-2-25)45(53)54)33-17-18-34(47-33)42(26-3-7-30(8-4-26)46(55)56)36-20-22-38(49-36)44(40-24-23-39(43)50-40)28-11-15-32(52)16-12-28/h1-24,48-49,51-52H,(H,53,54)(H,55,56)/b41-33-,41-35-,42-34-,42-36-,43-37-,43-39-,44-38-,44-40-
InChIKeyKXDARVMYACQODE-JAAFTSFNSA-N
XLogP10.13
TPSA172.42 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500734.77
LogP ≤ 510.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[10-(4-carboxyphenyl)-15,20-bis(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
The IUPAC name of 4-[10-(4-carboxyphenyl)-15,20-bis(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid (CID 171713977) is 4-[10-(4-carboxyphenyl)-15,20-bis(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid.
What is the SMILES notation for 4-[10-(4-carboxyphenyl)-15,20-bis(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
The canonical SMILES for 4-[10-(4-carboxyphenyl)-15,20-bis(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid is O=C(O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)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-(4-carboxyphenyl)-15,20-bis(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
The InChIKey is KXDARVMYACQODE-JAAFTSFNSA-N. The full InChI is InChI=1S/C46H30N4O6/c51-31-13-9-27(10-14-31)43-37-21-19-35(48-37)41(25-1-5-29(6-2-25)45(53)54)33-17-18-34(47-33)42(26-3-7-30(8-4-26)46(55)56)36-20-22-38(49-36)44(40-24-23-39(43)50-40)28-11-15-32(52)16-12-28/h1-24,48-49,51-52H,(H,53,54)(H,55,56)/b41-33-,41-35-,42-34-,42-36-,43-37-,43-39-,44-38-,44-40-.
What are the key properties of 4-[10-(4-carboxyphenyl)-15,20-bis(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
4-[10-(4-carboxyphenyl)-15,20-bis(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid has a molecular weight of 734.77 g/mol, XLogP of 10.13, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-(4-carboxyphenyl)-15,20-bis(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid is sourced from PubChem (CID 171713977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).