methyl 4-[10,20-bis(1,3-dimethylimidazol-1-ium-2-yl)-15-(4-methoxycarbonylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate

C46H42N8O4+2 — CID 90918477

IUPACmethyl 4-[10,20-bis(1,3-dimethylimidazol-1-ium-2-yl)-15-(4-methoxycarbonylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate
SMILESCOC(=O)c1ccc(C2=c3ccc([nH]3)=C(c3n(C)cc[n+]3C)c3ccc([nH]3)C(c3ccc(C(=O)OC)cc3)=c3ccc([nH]3)=C(c3n(C)cc[n+]3C)c3ccc2[nH]3)cc1
InChIInChI=1S/C46H40N8O4/c1-51-23-24-52(2)43(51)41-35-19-15-31(47-35)39(27-7-11-29(12-8-27)45(55)57-5)33-17-21-37(49-33)42(44-53(3)25-26-54(44)4)38-22-18-34(50-38)40(32-16-20-36(41)48-32)28-9-13-30(14-10-28)46(56)58-6/h7-26H,1-6H3,(H2,47,48,49,50)/p+2
InChIKeyOEPIFAZRBWIMMA-UHFFFAOYSA-P
MW770.89 g/mol
LogP2.20
Rot. Bonds6

About methyl 4-[10,20-bis(1,3-dimethylimidazol-1-ium-2-yl)-15-(4-methoxycarbonylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate

methyl 4-[10,20-bis(1,3-dimethylimidazol-1-ium-2-yl)-15-(4-methoxycarbonylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate (PubChem CID 90918477) has the molecular formula C46H42N8O4+2 and a molecular weight of 770.89 g/mol. Its IUPAC name is methyl 4-[10,20-bis(1,3-dimethylimidazol-1-ium-2-yl)-15-(4-methoxycarbonylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[10,20-bis(1,3-dimethylimidazol-1-ium-2-yl)-15-(4-methoxycarbonylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate
PubChem CID90918477
Molecular FormulaC46H42N8O4+2
Molecular Weight770.89 g/mol
Exact Mass770.33
IUPAC Namemethyl 4-[10,20-bis(1,3-dimethylimidazol-1-ium-2-yl)-15-(4-methoxycarbonylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate
SMILESCOC(=O)c1ccc(C2=c3ccc([nH]3)=C(c3n(C)cc[n+]3C)c3ccc([nH]3)C(c3ccc(C(=O)OC)cc3)=c3ccc([nH]3)=C(c3n(C)cc[n+]3C)c3ccc2[nH]3)cc1
InChIInChI=1S/C46H40N8O4/c1-51-23-24-52(2)43(51)41-35-19-15-31(47-35)39(27-7-11-29(12-8-27)45(55)57-5)33-17-21-37(49-33)42(44-53(3)25-26-54(44)4)38-22-18-34(50-38)40(32-16-20-36(41)48-32)28-9-13-30(14-10-28)46(56)58-6/h7-26H,1-6H3,(H2,47,48,49,50)/p+2
InChIKeyOEPIFAZRBWIMMA-UHFFFAOYSA-P
XLogP2.20
TPSA133.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500770.89
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Methyl 4-[4-(4-fluorophenyl)-5-(4-pyridyl)-1H-imidazol-2-yl]-benzoate
CID 10133915
methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-(1H-imidazol-5-ylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
CID 10052319
methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(2-methyl-1H-imidazol-5-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
CID 10459724
4-(2-Phenyl-5-pyridin-4-yl-1H-imidazol-4-yl)-benzoic acid methyl ester
CID 10665884
methyl 4-[[[1-[5-(4-methylphenyl)-1H-imidazol-2-yl]cyclopentyl]amino]methyl]benzoate
CID 122186651
Ethyl 4-[4-(4-fluorophenyl)-5-(4-pyridyl)-1H-imidazol-2-yl]benzoate
CID 10134800
methyl 4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoate
CID 71579538
US10865384, Example 2m
CID 118303558
US11352340, Example 32
CID 129315604
US10954241, Example 12
CID 132021472
Methyl 4-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]benzoate
CID 172437044
methyl 4-[4-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoate
CID 86573196

Frequently Asked Questions

What is the IUPAC name of methyl 4-[10,20-bis(1,3-dimethylimidazol-1-ium-2-yl)-15-(4-methoxycarbonylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate?
The IUPAC name of methyl 4-[10,20-bis(1,3-dimethylimidazol-1-ium-2-yl)-15-(4-methoxycarbonylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate (CID 90918477) is methyl 4-[10,20-bis(1,3-dimethylimidazol-1-ium-2-yl)-15-(4-methoxycarbonylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate.
What is the SMILES notation for methyl 4-[10,20-bis(1,3-dimethylimidazol-1-ium-2-yl)-15-(4-methoxycarbonylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate?
The canonical SMILES for methyl 4-[10,20-bis(1,3-dimethylimidazol-1-ium-2-yl)-15-(4-methoxycarbonylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate is COC(=O)c1ccc(C2=c3ccc([nH]3)=C(c3n(C)cc[n+]3C)c3ccc([nH]3)C(c3ccc(C(=O)OC)cc3)=c3ccc([nH]3)=C(c3n(C)cc[n+]3C)c3ccc2[nH]3)cc1.
What is the InChIKey of methyl 4-[10,20-bis(1,3-dimethylimidazol-1-ium-2-yl)-15-(4-methoxycarbonylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate?
The InChIKey is OEPIFAZRBWIMMA-UHFFFAOYSA-P. The full InChI is InChI=1S/C46H40N8O4/c1-51-23-24-52(2)43(51)41-35-19-15-31(47-35)39(27-7-11-29(12-8-27)45(55)57-5)33-17-21-37(49-33)42(44-53(3)25-26-54(44)4)38-22-18-34(50-38)40(32-16-20-36(41)48-32)28-9-13-30(14-10-28)46(56)58-6/h7-26H,1-6H3,(H2,47,48,49,50)/p+2.
What are the key properties of methyl 4-[10,20-bis(1,3-dimethylimidazol-1-ium-2-yl)-15-(4-methoxycarbonylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate?
methyl 4-[10,20-bis(1,3-dimethylimidazol-1-ium-2-yl)-15-(4-methoxycarbonylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate has a molecular weight of 770.89 g/mol, XLogP of 2.20, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[10,20-bis(1,3-dimethylimidazol-1-ium-2-yl)-15-(4-methoxycarbonylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate is sourced from PubChem (CID 90918477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).