ethyl 5-[4-(10,15,20-tripyridin-2-yl-21,23-dihydroporphyrin-5-yl)pyridin-1-ium-1-yl]pentanoate bromide

C47H39BrN8O2 — CID 146624028

IUPACethyl 5-[4-(10,15,20-tripyridin-2-yl-21,23-dihydroporphyrin-5-yl)pyridin-1-ium-1-yl]pentanoate bromide
SMILESCCOC(=O)CCCC[n+]1ccc(-c2c3nc(c(-c4ccccn4)c4ccc([nH]4)c(-c4ccccn4)c4nc(c(-c5ccccn5)c5ccc2[nH]5)C=C4)C=C3)cc1.[Br-]
InChIInChI=1S/C47H38N8O2.BrH/c1-2-57-43(56)14-6-10-28-55-29-23-31(24-30-55)44-35-15-17-37(51-35)45(32-11-3-7-25-48-32)39-19-21-41(53-39)47(34-13-5-9-27-50-34)42-22-20-40(54-42)46(33-12-4-8-26-49-33)38-18-16-36(44)52-38;/h3-5,7-9,11-13,15-27,29-30H,2,6,10,14,28H2,1H3,(H,51,52,53,54);1H
InChIKeyJLGUOJVXHYNIPU-UHFFFAOYSA-N
MW827.79 g/mol
LogP6.53
Rot. Bonds10

About ethyl 5-[4-(10,15,20-tripyridin-2-yl-21,23-dihydroporphyrin-5-yl)pyridin-1-ium-1-yl]pentanoate bromide

ethyl 5-[4-(10,15,20-tripyridin-2-yl-21,23-dihydroporphyrin-5-yl)pyridin-1-ium-1-yl]pentanoate bromide (PubChem CID 146624028) has the molecular formula C47H39BrN8O2 and a molecular weight of 827.79 g/mol. Its IUPAC name is ethyl 5-[4-(10,15,20-tripyridin-2-yl-21,23-dihydroporphyrin-5-yl)pyridin-1-ium-1-yl]pentanoate bromide.

Molecular Properties

Compound Nameethyl 5-[4-(10,15,20-tripyridin-2-yl-21,23-dihydroporphyrin-5-yl)pyridin-1-ium-1-yl]pentanoate bromide
PubChem CID146624028
Molecular FormulaC47H39BrN8O2
Molecular Weight827.79 g/mol
Exact Mass826.24
IUPAC Nameethyl 5-[4-(10,15,20-tripyridin-2-yl-21,23-dihydroporphyrin-5-yl)pyridin-1-ium-1-yl]pentanoate bromide
SMILESCCOC(=O)CCCC[n+]1ccc(-c2c3nc(c(-c4ccccn4)c4ccc([nH]4)c(-c4ccccn4)c4nc(c(-c5ccccn5)c5ccc2[nH]5)C=C4)C=C3)cc1.[Br-]
InChIInChI=1S/C47H38N8O2.BrH/c1-2-57-43(56)14-6-10-28-55-29-23-31(24-30-55)44-35-15-17-37(51-35)45(32-11-3-7-25-48-32)39-19-21-41(53-39)47(34-13-5-9-27-50-34)42-22-20-40(54-42)46(33-12-4-8-26-49-33)38-18-16-36(44)52-38;/h3-5,7-9,11-13,15-27,29-30H,2,6,10,14,28H2,1H3,(H,51,52,53,54);1H
InChIKeyJLGUOJVXHYNIPU-UHFFFAOYSA-N
XLogP6.53
TPSA126.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.79
LogP ≤ 56.53
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(10,15,20-tripyridin-2-yl-21,23-dihydroporphyrin-5-yl)pyridin-1-ium-1-yl]pentanoate bromide?
The IUPAC name of ethyl 5-[4-(10,15,20-tripyridin-2-yl-21,23-dihydroporphyrin-5-yl)pyridin-1-ium-1-yl]pentanoate bromide (CID 146624028) is ethyl 5-[4-(10,15,20-tripyridin-2-yl-21,23-dihydroporphyrin-5-yl)pyridin-1-ium-1-yl]pentanoate bromide.
What is the SMILES notation for ethyl 5-[4-(10,15,20-tripyridin-2-yl-21,23-dihydroporphyrin-5-yl)pyridin-1-ium-1-yl]pentanoate bromide?
The canonical SMILES for ethyl 5-[4-(10,15,20-tripyridin-2-yl-21,23-dihydroporphyrin-5-yl)pyridin-1-ium-1-yl]pentanoate bromide is CCOC(=O)CCCC[n+]1ccc(-c2c3nc(c(-c4ccccn4)c4ccc([nH]4)c(-c4ccccn4)c4nc(c(-c5ccccn5)c5ccc2[nH]5)C=C4)C=C3)cc1.[Br-].
What is the InChIKey of ethyl 5-[4-(10,15,20-tripyridin-2-yl-21,23-dihydroporphyrin-5-yl)pyridin-1-ium-1-yl]pentanoate bromide?
The InChIKey is JLGUOJVXHYNIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H38N8O2.BrH/c1-2-57-43(56)14-6-10-28-55-29-23-31(24-30-55)44-35-15-17-37(51-35)45(32-11-3-7-25-48-32)39-19-21-41(53-39)47(34-13-5-9-27-50-34)42-22-20-40(54-42)46(33-12-4-8-26-49-33)38-18-16-36(44)52-38;/h3-5,7-9,11-13,15-27,29-30H,2,6,10,14,28H2,1H3,(H,51,52,53,54);1H.
What are the key properties of ethyl 5-[4-(10,15,20-tripyridin-2-yl-21,23-dihydroporphyrin-5-yl)pyridin-1-ium-1-yl]pentanoate bromide?
ethyl 5-[4-(10,15,20-tripyridin-2-yl-21,23-dihydroporphyrin-5-yl)pyridin-1-ium-1-yl]pentanoate bromide has a molecular weight of 827.79 g/mol, XLogP of 6.53, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(10,15,20-tripyridin-2-yl-21,23-dihydroporphyrin-5-yl)pyridin-1-ium-1-yl]pentanoate bromide is sourced from PubChem (CID 146624028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).