4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin-5-yl]benzoic acid

C45H36N7O2+3 — CID 11104797

IUPAC4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin-5-yl]benzoic acid
SMILESC[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)O)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc2C=C4)C=C3)cc1
InChIInChI=1S/C45H33N7O2/c1-50-22-16-29(17-23-50)42-35-10-8-33(46-35)41(28-4-6-32(7-5-28)45(53)54)34-9-11-36(47-34)43(30-18-24-51(2)25-19-30)38-13-15-40(49-38)44(39-14-12-37(42)48-39)31-20-26-52(3)27-21-31/h4-27H,1-3H3/p+3/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
InChIKeyRGICONOJZXCLDW-LWQDQPMZSA-Q
MW706.83 g/mol
LogP7.50
Rot. Bonds5

About 4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin-5-yl]benzoic acid

4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin-5-yl]benzoic acid (PubChem CID 11104797) has the molecular formula C45H36N7O2+3 and a molecular weight of 706.83 g/mol. Its IUPAC name is 4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin-5-yl]benzoic acid
PubChem CID11104797
Molecular FormulaC45H36N7O2+3
Molecular Weight706.83 g/mol
Exact Mass706.29
IUPAC Name4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin-5-yl]benzoic acid
SMILESC[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)O)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc2C=C4)C=C3)cc1
InChIInChI=1S/C45H33N7O2/c1-50-22-16-29(17-23-50)42-35-10-8-33(46-35)41(28-4-6-32(7-5-28)45(53)54)34-9-11-36(47-34)43(30-18-24-51(2)25-19-30)38-13-15-40(49-38)44(39-14-12-37(42)48-39)31-20-26-52(3)27-21-31/h4-27H,1-3H3/p+3/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
InChIKeyRGICONOJZXCLDW-LWQDQPMZSA-Q
XLogP7.50
TPSA106.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.83
LogP ≤ 57.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin-5-yl]benzoic acid?
The IUPAC name of 4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin-5-yl]benzoic acid (CID 11104797) is 4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin-5-yl]benzoic acid.
What is the SMILES notation for 4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin-5-yl]benzoic acid?
The canonical SMILES for 4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin-5-yl]benzoic acid is C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)O)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc2C=C4)C=C3)cc1.
What is the InChIKey of 4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin-5-yl]benzoic acid?
The InChIKey is RGICONOJZXCLDW-LWQDQPMZSA-Q. The full InChI is InChI=1S/C45H33N7O2/c1-50-22-16-29(17-23-50)42-35-10-8-33(46-35)41(28-4-6-32(7-5-28)45(53)54)34-9-11-36(47-34)43(30-18-24-51(2)25-19-30)38-13-15-40(49-38)44(39-14-12-37(42)48-39)31-20-26-52(3)27-21-31/h4-27H,1-3H3/p+3/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-.
What are the key properties of 4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin-5-yl]benzoic acid?
4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin-5-yl]benzoic acid has a molecular weight of 706.83 g/mol, XLogP of 7.50, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin-5-yl]benzoic acid is sourced from PubChem (CID 11104797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).