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

C46H35I3N6O4 — CID 155522351

IUPAC4-[15-(4-carboxyphenyl)-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid;diiodide;hydroiodide
SMILESC[n+]1ccc(-c2c3nc(c(-c4ccc(C(=O)O)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5ccc(C(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.I.[I-].[I-]
InChIInChI=1S/C46H32N6O4.3HI/c1-51-23-19-29(20-24-51)43-37-15-11-33(47-37)41(27-3-7-31(8-4-27)45(53)54)35-13-17-39(49-35)44(30-21-25-52(2)26-22-30)40-18-14-36(50-40)42(34-12-16-38(43)48-34)28-5-9-32(10-6-28)46(55)56;;;/h3-26H,1-2H3,(H2-,47,48,49,50,53,54,55,56);3*1H/b41-33-,41-35-,42-34-,42-36-,43-37-,43-38-,44-39-,44-40-;;;
InChIKeyRAWJMRGHHXDBGZ-SOOUUQHESA-N
MW1116.54 g/mol
LogP2.99
Rot. Bonds6

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

4-[15-(4-carboxyphenyl)-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid;diiodide;hydroiodide (PubChem CID 155522351) has the molecular formula C46H35I3N6O4 and a molecular weight of 1116.54 g/mol. Its IUPAC name is 4-[15-(4-carboxyphenyl)-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid;diiodide;hydroiodide.

Molecular Properties

Compound Name4-[15-(4-carboxyphenyl)-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid;diiodide;hydroiodide
PubChem CID155522351
Molecular FormulaC46H35I3N6O4
Molecular Weight1116.54 g/mol
Exact Mass1115.99
IUPAC Name4-[15-(4-carboxyphenyl)-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid;diiodide;hydroiodide
SMILESC[n+]1ccc(-c2c3nc(c(-c4ccc(C(=O)O)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5ccc(C(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.I.[I-].[I-]
InChIInChI=1S/C46H32N6O4.3HI/c1-51-23-19-29(20-24-51)43-37-15-11-33(47-37)41(27-3-7-31(8-4-27)45(53)54)35-13-17-39(49-35)44(30-21-25-52(2)26-22-30)40-18-14-36(50-40)42(34-12-16-38(43)48-34)28-5-9-32(10-6-28)46(55)56;;;/h3-26H,1-2H3,(H2-,47,48,49,50,53,54,55,56);3*1H/b41-33-,41-35-,42-34-,42-36-,43-37-,43-38-,44-39-,44-40-;;;
InChIKeyRAWJMRGHHXDBGZ-SOOUUQHESA-N
XLogP2.99
TPSA139.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001116.54
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[15-(4-carboxyphenyl)-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid;diiodide;hydroiodide?
The IUPAC name of 4-[15-(4-carboxyphenyl)-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid;diiodide;hydroiodide (CID 155522351) is 4-[15-(4-carboxyphenyl)-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid;diiodide;hydroiodide.
What is the SMILES notation for 4-[15-(4-carboxyphenyl)-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid;diiodide;hydroiodide?
The canonical SMILES for 4-[15-(4-carboxyphenyl)-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid;diiodide;hydroiodide is C[n+]1ccc(-c2c3nc(c(-c4ccc(C(=O)O)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5ccc(C(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.I.[I-].[I-].
What is the InChIKey of 4-[15-(4-carboxyphenyl)-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid;diiodide;hydroiodide?
The InChIKey is RAWJMRGHHXDBGZ-SOOUUQHESA-N. The full InChI is InChI=1S/C46H32N6O4.3HI/c1-51-23-19-29(20-24-51)43-37-15-11-33(47-37)41(27-3-7-31(8-4-27)45(53)54)35-13-17-39(49-35)44(30-21-25-52(2)26-22-30)40-18-14-36(50-40)42(34-12-16-38(43)48-34)28-5-9-32(10-6-28)46(55)56;;;/h3-26H,1-2H3,(H2-,47,48,49,50,53,54,55,56);3*1H/b41-33-,41-35-,42-34-,42-36-,43-37-,43-38-,44-39-,44-40-;;;.
What are the key properties of 4-[15-(4-carboxyphenyl)-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid;diiodide;hydroiodide?
4-[15-(4-carboxyphenyl)-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid;diiodide;hydroiodide has a molecular weight of 1116.54 g/mol, XLogP of 2.99, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[15-(4-carboxyphenyl)-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid;diiodide;hydroiodide is sourced from PubChem (CID 155522351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).