4-[10-(4-carboxyphenyl)-15,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid

C46H34N6O4+2 — CID 155538047

IUPAC4-[10-(4-carboxyphenyl)-15,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid
SMILESC[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)O)cc4)c4nc(c(-c5ccc(C(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C46H32N6O4/c1-51-23-19-29(20-24-51)43-37-15-13-35(48-37)41(27-3-7-31(8-4-27)45(53)54)33-11-12-34(47-33)42(28-5-9-32(10-6-28)46(55)56)36-14-16-38(49-36)44(40-18-17-39(43)50-40)30-21-25-52(2)26-22-30/h3-26H,1-2H3,(H2-,47,48,49,50,53,54,55,56)/p+2/b41-33-,41-35-,42-34-,42-36-,43-37-,43-39-,44-38-,44-40-
InChIKeyUPFGUJOYKSRDKN-JAAFTSFNSA-P
MW734.82 g/mol
LogP8.37
Rot. Bonds6

About 4-[10-(4-carboxyphenyl)-15,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid

4-[10-(4-carboxyphenyl)-15,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid (PubChem CID 155538047) has the molecular formula C46H34N6O4+2 and a molecular weight of 734.82 g/mol. Its IUPAC name is 4-[10-(4-carboxyphenyl)-15,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[10-(4-carboxyphenyl)-15,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid
PubChem CID155538047
Molecular FormulaC46H34N6O4+2
Molecular Weight734.82 g/mol
Exact Mass734.26
IUPAC Name4-[10-(4-carboxyphenyl)-15,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid
SMILESC[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)O)cc4)c4nc(c(-c5ccc(C(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C46H32N6O4/c1-51-23-19-29(20-24-51)43-37-15-13-35(48-37)41(27-3-7-31(8-4-27)45(53)54)33-11-12-34(47-33)42(28-5-9-32(10-6-28)46(55)56)36-14-16-38(49-36)44(40-18-17-39(43)50-40)30-21-25-52(2)26-22-30/h3-26H,1-2H3,(H2-,47,48,49,50,53,54,55,56)/p+2/b41-33-,41-35-,42-34-,42-36-,43-37-,43-39-,44-38-,44-40-
InChIKeyUPFGUJOYKSRDKN-JAAFTSFNSA-P
XLogP8.37
TPSA139.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.82
LogP ≤ 58.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[10-(4-carboxyphenyl)-15,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
The IUPAC name of 4-[10-(4-carboxyphenyl)-15,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid (CID 155538047) is 4-[10-(4-carboxyphenyl)-15,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid.
What is the SMILES notation for 4-[10-(4-carboxyphenyl)-15,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
The canonical SMILES for 4-[10-(4-carboxyphenyl)-15,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid is C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)O)cc4)c4nc(c(-c5ccc(C(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 4-[10-(4-carboxyphenyl)-15,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
The InChIKey is UPFGUJOYKSRDKN-JAAFTSFNSA-P. The full InChI is InChI=1S/C46H32N6O4/c1-51-23-19-29(20-24-51)43-37-15-13-35(48-37)41(27-3-7-31(8-4-27)45(53)54)33-11-12-34(47-33)42(28-5-9-32(10-6-28)46(55)56)36-14-16-38(49-36)44(40-18-17-39(43)50-40)30-21-25-52(2)26-22-30/h3-26H,1-2H3,(H2-,47,48,49,50,53,54,55,56)/p+2/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(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
4-[10-(4-carboxyphenyl)-15,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid has a molecular weight of 734.82 g/mol, XLogP of 8.37, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-(4-carboxyphenyl)-15,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid is sourced from PubChem (CID 155538047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).