5,10,15,20-tetrakis(1-methylpyridin-1-ium-2-yl)-21,22-dihydroporphyrin tetrachloride

C44H38Cl4N8 — CID 15374479

IUPAC5,10,15,20-tetrakis(1-methylpyridin-1-ium-2-yl)-21,22-dihydroporphyrin tetrachloride
SMILESC[n+]1ccccc1-c1c2nc(c(-c3cccc[n+]3C)c3ccc([nH]3)c(-c3cccc[n+]3C)c3ccc([nH]3)c(-c3cccc[n+]3C)c3nc1C=C3)C=C2.[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C44H37N8.4ClH/c1-49-25-9-5-13-37(49)41-29-17-19-31(45-29)42(38-14-6-10-26-50(38)2)33-21-23-35(47-33)44(40-16-8-12-28-52(40)4)36-24-22-34(48-36)43(32-20-18-30(41)46-32)39-15-7-11-27-51(39)3;;;;/h5-28H,1-4H3,(H,45,46,47,48);4*1H/q+3;;;;/p-3/b41-29+,41-30+,42-31+,42-33+,43-32+,43-34+,44-35+,44-36+;;;;
InChIKeyOSIOZWNIFANUES-KHQPYNRUSA-K
MW820.66 g/mol
LogP-5.36
Rot. Bonds4

About 5,10,15,20-tetrakis(1-methylpyridin-1-ium-2-yl)-21,22-dihydroporphyrin tetrachloride

5,10,15,20-tetrakis(1-methylpyridin-1-ium-2-yl)-21,22-dihydroporphyrin tetrachloride (PubChem CID 15374479) 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-2-yl)-21,22-dihydroporphyrin tetrachloride.

Molecular Properties

Compound Name5,10,15,20-tetrakis(1-methylpyridin-1-ium-2-yl)-21,22-dihydroporphyrin tetrachloride
PubChem CID15374479
Molecular FormulaC44H38Cl4N8
Molecular Weight820.66 g/mol
Exact Mass818.20
IUPAC Name5,10,15,20-tetrakis(1-methylpyridin-1-ium-2-yl)-21,22-dihydroporphyrin tetrachloride
SMILESC[n+]1ccccc1-c1c2nc(c(-c3cccc[n+]3C)c3ccc([nH]3)c(-c3cccc[n+]3C)c3ccc([nH]3)c(-c3cccc[n+]3C)c3nc1C=C3)C=C2.[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C44H37N8.4ClH/c1-49-25-9-5-13-37(49)41-29-17-19-31(45-29)42(38-14-6-10-26-50(38)2)33-21-23-35(47-33)44(40-16-8-12-28-52(40)4)36-24-22-34(48-36)43(32-20-18-30(41)46-32)39-15-7-11-27-51(39)3;;;;/h5-28H,1-4H3,(H,45,46,47,48);4*1H/q+3;;;;/p-3/b41-29+,41-30+,42-31+,42-33+,43-32+,43-34+,44-35+,44-36+;;;;
InChIKeyOSIOZWNIFANUES-KHQPYNRUSA-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': '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-2-yl)-21,22-dihydroporphyrin tetrachloride?
The IUPAC name of 5,10,15,20-tetrakis(1-methylpyridin-1-ium-2-yl)-21,22-dihydroporphyrin tetrachloride (CID 15374479) is 5,10,15,20-tetrakis(1-methylpyridin-1-ium-2-yl)-21,22-dihydroporphyrin tetrachloride.
What is the SMILES notation for 5,10,15,20-tetrakis(1-methylpyridin-1-ium-2-yl)-21,22-dihydroporphyrin tetrachloride?
The canonical SMILES for 5,10,15,20-tetrakis(1-methylpyridin-1-ium-2-yl)-21,22-dihydroporphyrin tetrachloride is C[n+]1ccccc1-c1c2nc(c(-c3cccc[n+]3C)c3ccc([nH]3)c(-c3cccc[n+]3C)c3ccc([nH]3)c(-c3cccc[n+]3C)c3nc1C=C3)C=C2.[Cl-].[Cl-].[Cl-].[Cl-].
What is the InChIKey of 5,10,15,20-tetrakis(1-methylpyridin-1-ium-2-yl)-21,22-dihydroporphyrin tetrachloride?
The InChIKey is OSIOZWNIFANUES-KHQPYNRUSA-K. The full InChI is InChI=1S/C44H37N8.4ClH/c1-49-25-9-5-13-37(49)41-29-17-19-31(45-29)42(38-14-6-10-26-50(38)2)33-21-23-35(47-33)44(40-16-8-12-28-52(40)4)36-24-22-34(48-36)43(32-20-18-30(41)46-32)39-15-7-11-27-51(39)3;;;;/h5-28H,1-4H3,(H,45,46,47,48);4*1H/q+3;;;;/p-3/b41-29+,41-30+,42-31+,42-33+,43-32+,43-34+,44-35+,44-36+;;;;.
What are the key properties of 5,10,15,20-tetrakis(1-methylpyridin-1-ium-2-yl)-21,22-dihydroporphyrin tetrachloride?
5,10,15,20-tetrakis(1-methylpyridin-1-ium-2-yl)-21,22-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-2-yl)-21,22-dihydroporphyrin tetrachloride is sourced from PubChem (CID 15374479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).