5,10,15,20-tetrakis(1-ethylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin tetrachloride

C48H46Cl4N8 — CID 10865836

IUPAC5,10,15,20-tetrakis(1-ethylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin tetrachloride
SMILESCC[n+]1ccc(-c2c3nc(c(-c4cc[n+](CC)cc4)c4ccc([nH]4)c(-c4cc[n+](CC)cc4)c4ccc([nH]4)c(-c4cc[n+](CC)cc4)c4nc2C=C4)C=C3)cc1.[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C48H45N8.4ClH/c1-5-53-25-17-33(18-26-53)45-37-9-11-39(49-37)46(34-19-27-54(6-2)28-20-34)41-13-15-43(51-41)48(36-23-31-56(8-4)32-24-36)44-16-14-42(52-44)47(40-12-10-38(45)50-40)35-21-29-55(7-3)30-22-35;;;;/h9-32H,5-8H2,1-4H3,(H,49,50,51,52);4*1H/q+3;;;;/p-3/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-;;;;
InChIKeyMLDQRJPBMJMNQT-ZEZVWJHESA-K
MW876.76 g/mol
LogP-3.43
Rot. Bonds8

About 5,10,15,20-tetrakis(1-ethylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin tetrachloride

5,10,15,20-tetrakis(1-ethylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin tetrachloride (PubChem CID 10865836) has the molecular formula C48H46Cl4N8 and a molecular weight of 876.76 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(1-ethylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin tetrachloride.

Molecular Properties

Compound Name5,10,15,20-tetrakis(1-ethylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin tetrachloride
PubChem CID10865836
Molecular FormulaC48H46Cl4N8
Molecular Weight876.76 g/mol
Exact Mass874.26
IUPAC Name5,10,15,20-tetrakis(1-ethylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin tetrachloride
SMILESCC[n+]1ccc(-c2c3nc(c(-c4cc[n+](CC)cc4)c4ccc([nH]4)c(-c4cc[n+](CC)cc4)c4ccc([nH]4)c(-c4cc[n+](CC)cc4)c4nc2C=C4)C=C3)cc1.[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C48H45N8.4ClH/c1-5-53-25-17-33(18-26-53)45-37-9-11-39(49-37)46(34-19-27-54(6-2)28-20-34)41-13-15-43(51-41)48(36-23-31-56(8-4)32-24-36)44-16-14-42(52-44)47(40-12-10-38(45)50-40)35-21-29-55(7-3)30-22-35;;;;/h9-32H,5-8H2,1-4H3,(H,49,50,51,52);4*1H/q+3;;;;/p-3/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-;;;;
InChIKeyMLDQRJPBMJMNQT-ZEZVWJHESA-K
XLogP-3.43
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500876.76
LogP ≤ 5-3.43
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-ethylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin tetrachloride?
The IUPAC name of 5,10,15,20-tetrakis(1-ethylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin tetrachloride (CID 10865836) is 5,10,15,20-tetrakis(1-ethylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin tetrachloride.
What is the SMILES notation for 5,10,15,20-tetrakis(1-ethylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin tetrachloride?
The canonical SMILES for 5,10,15,20-tetrakis(1-ethylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin tetrachloride is CC[n+]1ccc(-c2c3nc(c(-c4cc[n+](CC)cc4)c4ccc([nH]4)c(-c4cc[n+](CC)cc4)c4ccc([nH]4)c(-c4cc[n+](CC)cc4)c4nc2C=C4)C=C3)cc1.[Cl-].[Cl-].[Cl-].[Cl-].
What is the InChIKey of 5,10,15,20-tetrakis(1-ethylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin tetrachloride?
The InChIKey is MLDQRJPBMJMNQT-ZEZVWJHESA-K. The full InChI is InChI=1S/C48H45N8.4ClH/c1-5-53-25-17-33(18-26-53)45-37-9-11-39(49-37)46(34-19-27-54(6-2)28-20-34)41-13-15-43(51-41)48(36-23-31-56(8-4)32-24-36)44-16-14-42(52-44)47(40-12-10-38(45)50-40)35-21-29-55(7-3)30-22-35;;;;/h9-32H,5-8H2,1-4H3,(H,49,50,51,52);4*1H/q+3;;;;/p-3/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-;;;;.
What are the key properties of 5,10,15,20-tetrakis(1-ethylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin tetrachloride?
5,10,15,20-tetrakis(1-ethylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin tetrachloride has a molecular weight of 876.76 g/mol, XLogP of -3.43, 8 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-ethylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin tetrachloride is sourced from PubChem (CID 10865836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).