5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetrachloride

C44H38Cl4N8 — CID 135509775

IUPAC5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetrachloride
SMILESC[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C44H37N8.4ClH/c1-49-21-13-29(14-22-49)41-33-5-7-35(45-33)42(30-15-23-50(2)24-16-30)37-9-11-39(47-37)44(32-19-27-52(4)28-20-32)40-12-10-38(48-40)43(36-8-6-34(41)46-36)31-17-25-51(3)26-18-31;;;;/h5-28H,1-4H3,(H,45,46,47,48);4*1H/q+3;;;;/p-3/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;;;;
InChIKeyQAJDBICYDICFCM-GVHKZQBISA-K
MW820.66 g/mol
LogP-5.36
Rot. Bonds4

About 5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetrachloride

5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetrachloride (PubChem CID 135509775) has the molecular formula C44H38Cl4N8 and a molecular weight of 820.66 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetrachloride.

Molecular Properties

Compound Name5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetrachloride
PubChem CID135509775
Molecular FormulaC44H38Cl4N8
Molecular Weight820.66 g/mol
Exact Mass818.20
IUPAC Name5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetrachloride
SMILESC[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C44H37N8.4ClH/c1-49-21-13-29(14-22-49)41-33-5-7-35(45-33)42(30-15-23-50(2)24-16-30)37-9-11-39(47-37)44(32-19-27-52(4)28-20-32)40-12-10-38(48-40)43(36-8-6-34(41)46-36)31-17-25-51(3)26-18-31;;;;/h5-28H,1-4H3,(H,45,46,47,48);4*1H/q+3;;;;/p-3/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;;;;
InChIKeyQAJDBICYDICFCM-GVHKZQBISA-K
XLogP-5.36
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500820.66
LogP ≤ 5-5.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetrachloride?
The IUPAC name of 5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetrachloride (CID 135509775) is 5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetrachloride.
What is the SMILES notation for 5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetrachloride?
The canonical SMILES for 5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetrachloride is C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[Cl-].[Cl-].[Cl-].[Cl-].
What is the InChIKey of 5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetrachloride?
The InChIKey is QAJDBICYDICFCM-GVHKZQBISA-K. The full InChI is InChI=1S/C44H37N8.4ClH/c1-49-21-13-29(14-22-49)41-33-5-7-35(45-33)42(30-15-23-50(2)24-16-30)37-9-11-39(47-37)44(32-19-27-52(4)28-20-32)40-12-10-38(48-40)43(36-8-6-34(41)46-36)31-17-25-51(3)26-18-31;;;;/h5-28H,1-4H3,(H,45,46,47,48);4*1H/q+3;;;;/p-3/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;;;;.
What are the key properties of 5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetrachloride?
5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetrachloride has a molecular weight of 820.66 g/mol, XLogP of -5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetrachloride is sourced from PubChem (CID 135509775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).