methyl 5-[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)pyridin-1-ium-1-yl]pentanoate bromide

C46H37BrN8O2 — CID 137250586

IUPACmethyl 5-[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)pyridin-1-ium-1-yl]pentanoate bromide
SMILESCOC(=O)CCCC[n+]1ccc(-c2c3nc(c(-c4ccncc4)c4ccc([nH]4)c(-c4ccncc4)c4nc(c(-c5ccncc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[Br-]
InChIInChI=1S/C46H36N8O2.BrH/c1-56-42(55)4-2-3-27-54-28-19-33(20-29-54)46-40-11-9-38(52-40)44(31-15-23-48-24-16-31)36-7-5-34(50-36)43(30-13-21-47-22-14-30)35-6-8-37(51-35)45(32-17-25-49-26-18-32)39-10-12-41(46)53-39;/h5-26,28-29H,2-4,27H2,1H3,(H,50,51,52,53);1H
InChIKeyRLNPNKBIAHCHGV-UHFFFAOYSA-N
MW813.76 g/mol
LogP6.14
Rot. Bonds9

About methyl 5-[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)pyridin-1-ium-1-yl]pentanoate bromide

methyl 5-[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)pyridin-1-ium-1-yl]pentanoate bromide (PubChem CID 137250586) has the molecular formula C46H37BrN8O2 and a molecular weight of 813.76 g/mol. Its IUPAC name is methyl 5-[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)pyridin-1-ium-1-yl]pentanoate bromide.

Molecular Properties

Compound Namemethyl 5-[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)pyridin-1-ium-1-yl]pentanoate bromide
PubChem CID137250586
Molecular FormulaC46H37BrN8O2
Molecular Weight813.76 g/mol
Exact Mass812.22
IUPAC Namemethyl 5-[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)pyridin-1-ium-1-yl]pentanoate bromide
SMILESCOC(=O)CCCC[n+]1ccc(-c2c3nc(c(-c4ccncc4)c4ccc([nH]4)c(-c4ccncc4)c4nc(c(-c5ccncc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[Br-]
InChIInChI=1S/C46H36N8O2.BrH/c1-56-42(55)4-2-3-27-54-28-19-33(20-29-54)46-40-11-9-38(52-40)44(31-15-23-48-24-16-31)36-7-5-34(50-36)43(30-13-21-47-22-14-30)35-6-8-37(51-35)45(32-17-25-49-26-18-32)39-10-12-41(46)53-39;/h5-26,28-29H,2-4,27H2,1H3,(H,50,51,52,53);1H
InChIKeyRLNPNKBIAHCHGV-UHFFFAOYSA-N
XLogP6.14
TPSA126.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.76
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl 5-[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)pyridin-1-ium-1-yl]pentanoate bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

meso-Tetrakis(2-N-methylpyridyl)porphine
CID 135398505
5,10,15,20-Tetra(4-pyridyl)porphyrin
CID 135411729
5,10,15,20-Tetra(1-methyl-4-pyridyl)-porphyrin
CID 4234
5,10,15,20-Tetrakis(N-methyl-4-pyridyl)-21,23H-porphyrin tetrachloride
CID 135509775
5,10,15,20-(tetra-N-methyl-4-pyridyl)porphyrin tetraiodide
CID 135537069
5-(1-Hexadecylpyridin-1-ium-4-yl)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetraiodide
CID 155526145
5-(1-Dodecylpyridin-1-ium-4-yl)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetraiodide
CID 155534134
5,10,15-Tris(1-methylpyridin-1-ium-4-yl)-20-(1-tetradecylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetraiodide
CID 155548896
5,10,15-Tris(1-methylpyridin-1-ium-4-yl)-20-(1-octadecylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetraiodide
CID 155566851
5,10,15,20-Tetrakis(1-methylpyridin-1-ium-2-yl)-21,22-dihydroporphyrin;tetrachloride
CID 15374479
5,10,15-Tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin
CID 135541856
5,10,15,20-Tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetratetrafluoroborate
CID 136254473

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)pyridin-1-ium-1-yl]pentanoate bromide?
The IUPAC name of methyl 5-[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)pyridin-1-ium-1-yl]pentanoate bromide (CID 137250586) is methyl 5-[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)pyridin-1-ium-1-yl]pentanoate bromide.
What is the SMILES notation for methyl 5-[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)pyridin-1-ium-1-yl]pentanoate bromide?
The canonical SMILES for methyl 5-[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)pyridin-1-ium-1-yl]pentanoate bromide is COC(=O)CCCC[n+]1ccc(-c2c3nc(c(-c4ccncc4)c4ccc([nH]4)c(-c4ccncc4)c4nc(c(-c5ccncc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[Br-].
What is the InChIKey of methyl 5-[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)pyridin-1-ium-1-yl]pentanoate bromide?
The InChIKey is RLNPNKBIAHCHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36N8O2.BrH/c1-56-42(55)4-2-3-27-54-28-19-33(20-29-54)46-40-11-9-38(52-40)44(31-15-23-48-24-16-31)36-7-5-34(50-36)43(30-13-21-47-22-14-30)35-6-8-37(51-35)45(32-17-25-49-26-18-32)39-10-12-41(46)53-39;/h5-26,28-29H,2-4,27H2,1H3,(H,50,51,52,53);1H.
What are the key properties of methyl 5-[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)pyridin-1-ium-1-yl]pentanoate bromide?
methyl 5-[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)pyridin-1-ium-1-yl]pentanoate bromide has a molecular weight of 813.76 g/mol, XLogP of 6.14, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)pyridin-1-ium-1-yl]pentanoate bromide is sourced from PubChem (CID 137250586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).