methyl 4-[(1Z,4Z,9Z,15Z)-15-(4-methoxycarbonylphenyl)-10,14-diphenyl-21,23-dihydro-13H-porphyrin-5-yl]benzoate

C48H36N4O4 — CID 142714027

IUPACmethyl 4-[(1Z,4Z,9Z,15Z)-15-(4-methoxycarbonylphenyl)-10,14-diphenyl-21,23-dihydro-13H-porphyrin-5-yl]benzoate
SMILESCOC(=O)c1ccc(/C2=C3\C=CC(=N3)/C=c3/cc/c([nH]3)=C(\c3ccc(C(=O)OC)cc3)C3=N/C(=C(/c4ccccc4)C4=CCC2(c2ccccc2)N4)C=C3)cc1
InChIInChI=1S/C48H36N4O4/c1-55-46(53)33-17-13-31(14-18-33)43-38-23-21-36(49-38)29-37-22-24-42(50-37)45(32-15-19-34(20-16-32)47(54)56-2)48(35-11-7-4-8-12-35)28-27-41(52-48)44(30-9-5-3-6-10-30)40-26-25-39(43)51-40/h3-27,29,49,52H,28H2,1-2H3/b36-29-,43-38-,44-40-,45-42-
InChIKeyGKMURZZBQASEOT-PAQZNBDBSA-N
MW732.84 g/mol
LogP7.20
Rot. Bonds6

About methyl 4-[(1Z,4Z,9Z,15Z)-15-(4-methoxycarbonylphenyl)-10,14-diphenyl-21,23-dihydro-13H-porphyrin-5-yl]benzoate

methyl 4-[(1Z,4Z,9Z,15Z)-15-(4-methoxycarbonylphenyl)-10,14-diphenyl-21,23-dihydro-13H-porphyrin-5-yl]benzoate (PubChem CID 142714027) has the molecular formula C48H36N4O4 and a molecular weight of 732.84 g/mol. Its IUPAC name is methyl 4-[(1Z,4Z,9Z,15Z)-15-(4-methoxycarbonylphenyl)-10,14-diphenyl-21,23-dihydro-13H-porphyrin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1Z,4Z,9Z,15Z)-15-(4-methoxycarbonylphenyl)-10,14-diphenyl-21,23-dihydro-13H-porphyrin-5-yl]benzoate
PubChem CID142714027
Molecular FormulaC48H36N4O4
Molecular Weight732.84 g/mol
Exact Mass732.27
IUPAC Namemethyl 4-[(1Z,4Z,9Z,15Z)-15-(4-methoxycarbonylphenyl)-10,14-diphenyl-21,23-dihydro-13H-porphyrin-5-yl]benzoate
SMILESCOC(=O)c1ccc(/C2=C3\C=CC(=N3)/C=c3/cc/c([nH]3)=C(\c3ccc(C(=O)OC)cc3)C3=N/C(=C(/c4ccccc4)C4=CCC2(c2ccccc2)N4)C=C3)cc1
InChIInChI=1S/C48H36N4O4/c1-55-46(53)33-17-13-31(14-18-33)43-38-23-21-36(49-38)29-37-22-24-42(50-37)45(32-15-19-34(20-16-32)47(54)56-2)48(35-11-7-4-8-12-35)28-27-41(52-48)44(30-9-5-3-6-10-30)40-26-25-39(43)51-40/h3-27,29,49,52H,28H2,1-2H3/b36-29-,43-38-,44-40-,45-42-
InChIKeyGKMURZZBQASEOT-PAQZNBDBSA-N
XLogP7.20
TPSA105.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.84
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[(1Z,4Z,9Z,15Z)-15-(4-methoxycarbonylphenyl)-10,14-diphenyl-21,23-dihydro-13H-porphyrin-5-yl]benzoate with MolForge

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Related Compounds

methyl 4-[(5Z,10Z,14Z,19Z)-10,15,20-triphenyl-1,2,3,4,21,23-hexahydroporphyrin-5-yl]benzoate
CID 76844763
ethane;methyl 4-[(2Z,6Z,11Z)-7,12,17-tripyridin-4-yl-22,23,24,25-tetrazapentacyclo[17.2.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6,8(24),9,11,13,15,17,18,20-dodecaen-2-yl]benzoate
CID 176946223
methyl 4-[15-[4-[hydroxy(methoxy)methylidene]cyclohexa-2,5-dien-1-ylidene]-10,20-bis(2,4,6-trimethylphenyl)-23H-porphyrin-5-yl]benzoate
CID 135756275
4-[(5Z,10Z,14Z,19Z)-10,15,20-tris(4-carboxyphenyl)-1,4,21,23-tetrahydroporphyrin-5-yl]benzoic acid
CID 24870818
dimethyl (2S,3R,4R)-1-methyl-2-[(4Z,10Z,14Z,19Z)-5,10,15,20-tetraphenyl-1,6,21,23-tetrahydroporphyrin-2-yl]pyrrolidine-3,4-dicarboxylate
CID 10941931
[6-methyl-18,23-bis(4-methylphenyl)-9-phenyl-12,27,28,29-tetrazaheptacyclo[22.2.1.110,13.114,17.119,22.02,11.03,8]triaconta-1,3(8),4,6,9,11,13(30),14,16,18,20,22(28),23,25-tetradecaen-30-yl] benzoate
CID 135489444
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
methyl 4-(4,4-dimethyl-5-phenylpyrazol-3-yl)benzoate
CID 10780981
methyl 2-phenylazulene-6-carboxylate
CID 23257786
4-(10,15,20-triphenyl-23,24-dihydro-21H-porphyrin-5-ylidene)cyclohexa-2,5-dien-1-one
CID 51353535
(10Z,14Z,19Z)-5-butyl-5,10,15,20-tetraphenyl-22,23-dihydro-21H-porphyrin
CID 10919474

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1Z,4Z,9Z,15Z)-15-(4-methoxycarbonylphenyl)-10,14-diphenyl-21,23-dihydro-13H-porphyrin-5-yl]benzoate?
The IUPAC name of methyl 4-[(1Z,4Z,9Z,15Z)-15-(4-methoxycarbonylphenyl)-10,14-diphenyl-21,23-dihydro-13H-porphyrin-5-yl]benzoate (CID 142714027) is methyl 4-[(1Z,4Z,9Z,15Z)-15-(4-methoxycarbonylphenyl)-10,14-diphenyl-21,23-dihydro-13H-porphyrin-5-yl]benzoate.
What is the SMILES notation for methyl 4-[(1Z,4Z,9Z,15Z)-15-(4-methoxycarbonylphenyl)-10,14-diphenyl-21,23-dihydro-13H-porphyrin-5-yl]benzoate?
The canonical SMILES for methyl 4-[(1Z,4Z,9Z,15Z)-15-(4-methoxycarbonylphenyl)-10,14-diphenyl-21,23-dihydro-13H-porphyrin-5-yl]benzoate is COC(=O)c1ccc(/C2=C3\C=CC(=N3)/C=c3/cc/c([nH]3)=C(\c3ccc(C(=O)OC)cc3)C3=N/C(=C(/c4ccccc4)C4=CCC2(c2ccccc2)N4)C=C3)cc1.
What is the InChIKey of methyl 4-[(1Z,4Z,9Z,15Z)-15-(4-methoxycarbonylphenyl)-10,14-diphenyl-21,23-dihydro-13H-porphyrin-5-yl]benzoate?
The InChIKey is GKMURZZBQASEOT-PAQZNBDBSA-N. The full InChI is InChI=1S/C48H36N4O4/c1-55-46(53)33-17-13-31(14-18-33)43-38-23-21-36(49-38)29-37-22-24-42(50-37)45(32-15-19-34(20-16-32)47(54)56-2)48(35-11-7-4-8-12-35)28-27-41(52-48)44(30-9-5-3-6-10-30)40-26-25-39(43)51-40/h3-27,29,49,52H,28H2,1-2H3/b36-29-,43-38-,44-40-,45-42-.
What are the key properties of methyl 4-[(1Z,4Z,9Z,15Z)-15-(4-methoxycarbonylphenyl)-10,14-diphenyl-21,23-dihydro-13H-porphyrin-5-yl]benzoate?
methyl 4-[(1Z,4Z,9Z,15Z)-15-(4-methoxycarbonylphenyl)-10,14-diphenyl-21,23-dihydro-13H-porphyrin-5-yl]benzoate has a molecular weight of 732.84 g/mol, XLogP of 7.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1Z,4Z,9Z,15Z)-15-(4-methoxycarbonylphenyl)-10,14-diphenyl-21,23-dihydro-13H-porphyrin-5-yl]benzoate is sourced from PubChem (CID 142714027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).