7-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin

C52H38N5+ — CID 135524758

IUPAC7-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
SMILESC[n+]1ccc(/C=C/C2=Cc3nc2c(-c2ccccc2)c2ccc([nH]2)c(-c2ccccc2)c2nc(c(-c4ccccc4)c4ccc([nH]4)c3-c3ccccc3)C=C2)cc1
InChIInChI=1S/C52H37N5/c1-57-32-30-35(31-33-57)22-23-40-34-47-50(38-18-10-4-11-19-38)45-27-26-43(54-45)48(36-14-6-2-7-15-36)41-24-25-42(53-41)49(37-16-8-3-9-17-37)44-28-29-46(55-44)51(52(40)56-47)39-20-12-5-13-21-39/h2-34H,1H3,(H,53,54,55,56)/p+1/b50-45-
InChIKeyXCMBQWRKANNLHC-JDKRGUCDSA-O
MW732.91 g/mol
LogP12.23
Rot. Bonds6

About 7-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin

7-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin (PubChem CID 135524758) has the molecular formula C52H38N5+ and a molecular weight of 732.91 g/mol. Its IUPAC name is 7-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin.

Molecular Properties

Compound Name7-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
PubChem CID135524758
Molecular FormulaC52H38N5+
Molecular Weight732.91 g/mol
Exact Mass732.31
IUPAC Name7-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
SMILESC[n+]1ccc(/C=C/C2=Cc3nc2c(-c2ccccc2)c2ccc([nH]2)c(-c2ccccc2)c2nc(c(-c4ccccc4)c4ccc([nH]4)c3-c3ccccc3)C=C2)cc1
InChIInChI=1S/C52H37N5/c1-57-32-30-35(31-33-57)22-23-40-34-47-50(38-18-10-4-11-19-38)45-27-26-43(54-45)48(36-14-6-2-7-15-36)41-24-25-42(53-41)49(37-16-8-3-9-17-37)44-28-29-46(55-44)51(52(40)56-47)39-20-12-5-13-21-39/h2-34H,1H3,(H,53,54,55,56)/p+1/b50-45-
InChIKeyXCMBQWRKANNLHC-JDKRGUCDSA-O
XLogP12.23
TPSA61.24 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.91
LogP ≤ 512.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 7-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin with MolForge

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Related Compounds

meso-Tetrakis(2-N-methylpyridyl)porphine
CID 135398505
Tmpyp
CID 135442972
5,10,15,20-Tetra(4-pyridyl)porphyrin
CID 135411729
5,10,15,20-Tetrakis(pentafluorophenyl)porphyrin
CID 135401562
5,10,15,20-Tetra(1-methyl-4-pyridyl)-porphyrin
CID 4234
5,15-Diphenyl-21H,23H-porphine
CID 10895852
3,3'-(piperazine-1,4-diyldimethanediyl)bis(1H-indole)
CID 412865
dimethyl(2-{2-phenyl-1H-pyrrolo[3,2-c]pyridin-3-yl}ethyl)amine, 21
CID 71463519
10,20-Bis(1-methylpyridin-1-ium-4-yl)-5,15-diphenyl-21,22-dihydroporphyrin diiodide
CID 136026482
12-Methyl-7,12-dihydro-5,7,12-triaza-indeno[1,2-a]fluorene
CID 364148
5,10,15,20-Tetraphenyl-21,22-dihydroporphyrin
CID 70186
3-[cis-4-[4-(1H-Indol-4-yl)-1-piperazinyl]-cyclohexyl]-2-methyl-1H-indole
CID 10273133

Frequently Asked Questions

What is the IUPAC name of 7-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin?
The IUPAC name of 7-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin (CID 135524758) is 7-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin.
What is the SMILES notation for 7-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin?
The canonical SMILES for 7-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin is C[n+]1ccc(/C=C/C2=Cc3nc2c(-c2ccccc2)c2ccc([nH]2)c(-c2ccccc2)c2nc(c(-c4ccccc4)c4ccc([nH]4)c3-c3ccccc3)C=C2)cc1.
What is the InChIKey of 7-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin?
The InChIKey is XCMBQWRKANNLHC-JDKRGUCDSA-O. The full InChI is InChI=1S/C52H37N5/c1-57-32-30-35(31-33-57)22-23-40-34-47-50(38-18-10-4-11-19-38)45-27-26-43(54-45)48(36-14-6-2-7-15-36)41-24-25-42(53-41)49(37-16-8-3-9-17-37)44-28-29-46(55-44)51(52(40)56-47)39-20-12-5-13-21-39/h2-34H,1H3,(H,53,54,55,56)/p+1/b50-45-.
What are the key properties of 7-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin?
7-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin has a molecular weight of 732.91 g/mol, XLogP of 12.23, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin is sourced from PubChem (CID 135524758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).