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

C45H36Cl3N7O2 — CID 11104796

IUPAC4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin-5-yl]benzoic acid trichloride
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.[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C45H33N7O2.3ClH/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;3*1H/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;;;
InChIKeyXWWLAXWWBDLIFD-NBICUONBSA-N
MW813.19 g/mol
LogP-1.49
Rot. Bonds5

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

4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin-5-yl]benzoic acid trichloride (PubChem CID 11104796) has the molecular formula C45H36Cl3N7O2 and a molecular weight of 813.19 g/mol. Its IUPAC name is 4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin-5-yl]benzoic acid trichloride.

Molecular Properties

Compound Name4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin-5-yl]benzoic acid trichloride
PubChem CID11104796
Molecular FormulaC45H36Cl3N7O2
Molecular Weight813.19 g/mol
Exact Mass811.20
IUPAC Name4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin-5-yl]benzoic acid trichloride
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.[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C45H33N7O2.3ClH/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;3*1H/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;;;
InChIKeyXWWLAXWWBDLIFD-NBICUONBSA-N
XLogP-1.49
TPSA106.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500813.19
LogP ≤ 5-1.49
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 trichloride?
The IUPAC name of 4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin-5-yl]benzoic acid trichloride (CID 11104796) is 4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin-5-yl]benzoic acid trichloride.
What is the SMILES notation for 4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin-5-yl]benzoic acid trichloride?
The canonical SMILES for 4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin-5-yl]benzoic acid trichloride 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.[Cl-].[Cl-].[Cl-].
What is the InChIKey of 4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin-5-yl]benzoic acid trichloride?
The InChIKey is XWWLAXWWBDLIFD-NBICUONBSA-N. The full InChI is InChI=1S/C45H33N7O2.3ClH/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;3*1H/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 trichloride?
4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin-5-yl]benzoic acid trichloride has a molecular weight of 813.19 g/mol, XLogP of -1.49, 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 trichloride is sourced from PubChem (CID 11104796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).