N-[3-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin-5-yl]phenyl]acetamide trichloride

C46H39Cl3N8O — CID 11768010

IUPACN-[3-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin-5-yl]phenyl]acetamide trichloride
SMILESCC(=O)Nc1cccc(-c2c3ccc([nH]3)c(-c3cc[n+](C)cc3)c3nc(c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)c1.[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C46H37N8O.3ClH/c1-29(55)47-34-7-5-6-33(28-34)46-41-14-12-39(50-41)44(31-18-24-53(3)25-19-31)37-10-8-35(48-37)43(30-16-22-52(2)23-17-30)36-9-11-38(49-36)45(40-13-15-42(46)51-40)32-20-26-54(4)27-21-32;;;/h5-28H,1-4H3,(H-,47,48,49,50,51,55);3*1H/q+1;;;/p-1/b43-35-,43-36-,44-37-,44-39-,45-38-,45-40-,46-41-,46-42-;;;
InChIKeyYWPRZUYLCHXSBF-HOJSQVCFSA-M
MW826.23 g/mol
LogP-1.23
Rot. Bonds5

About N-[3-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin-5-yl]phenyl]acetamide trichloride

N-[3-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin-5-yl]phenyl]acetamide trichloride (PubChem CID 11768010) has the molecular formula C46H39Cl3N8O and a molecular weight of 826.23 g/mol. Its IUPAC name is N-[3-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin-5-yl]phenyl]acetamide trichloride.

Molecular Properties

Compound NameN-[3-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin-5-yl]phenyl]acetamide trichloride
PubChem CID11768010
Molecular FormulaC46H39Cl3N8O
Molecular Weight826.23 g/mol
Exact Mass824.23
IUPAC NameN-[3-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin-5-yl]phenyl]acetamide trichloride
SMILESCC(=O)Nc1cccc(-c2c3ccc([nH]3)c(-c3cc[n+](C)cc3)c3nc(c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)c1.[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C46H37N8O.3ClH/c1-29(55)47-34-7-5-6-33(28-34)46-41-14-12-39(50-41)44(31-18-24-53(3)25-19-31)37-10-8-35(48-37)43(30-16-22-52(2)23-17-30)36-9-11-38(49-36)45(40-13-15-42(46)51-40)32-20-26-54(4)27-21-32;;;/h5-28H,1-4H3,(H-,47,48,49,50,51,55);3*1H/q+1;;;/p-1/b43-35-,43-36-,44-37-,44-39-,45-38-,45-40-,46-41-,46-42-;;;
InChIKeyYWPRZUYLCHXSBF-HOJSQVCFSA-M
XLogP-1.23
TPSA98.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500826.23
LogP ≤ 5-1.23
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 N-[3-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin-5-yl]phenyl]acetamide trichloride?
The IUPAC name of N-[3-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin-5-yl]phenyl]acetamide trichloride (CID 11768010) is N-[3-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin-5-yl]phenyl]acetamide trichloride.
What is the SMILES notation for N-[3-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin-5-yl]phenyl]acetamide trichloride?
The canonical SMILES for N-[3-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin-5-yl]phenyl]acetamide trichloride is CC(=O)Nc1cccc(-c2c3ccc([nH]3)c(-c3cc[n+](C)cc3)c3nc(c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)c1.[Cl-].[Cl-].[Cl-].
What is the InChIKey of N-[3-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin-5-yl]phenyl]acetamide trichloride?
The InChIKey is YWPRZUYLCHXSBF-HOJSQVCFSA-M. The full InChI is InChI=1S/C46H37N8O.3ClH/c1-29(55)47-34-7-5-6-33(28-34)46-41-14-12-39(50-41)44(31-18-24-53(3)25-19-31)37-10-8-35(48-37)43(30-16-22-52(2)23-17-30)36-9-11-38(49-36)45(40-13-15-42(46)51-40)32-20-26-54(4)27-21-32;;;/h5-28H,1-4H3,(H-,47,48,49,50,51,55);3*1H/q+1;;;/p-1/b43-35-,43-36-,44-37-,44-39-,45-38-,45-40-,46-41-,46-42-;;;.
What are the key properties of N-[3-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin-5-yl]phenyl]acetamide trichloride?
N-[3-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin-5-yl]phenyl]acetamide trichloride has a molecular weight of 826.23 g/mol, XLogP of -1.23, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin-5-yl]phenyl]acetamide trichloride is sourced from PubChem (CID 11768010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).